From 88c9248c3fb449e15f3028c4144a09a4b7f8d450 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Tue, 22 May 2018 17:45:15 +0200
Subject: [PATCH] Added VolumeServer
---
docs/volume-server/README.md | 129 ++++++++++
docs/volume-server/examples.md | 9 +
docs/volume-server/how-it-works.md | 82 ++++++
docs/volume-server/img/1tqn_downsampled.png | Bin 0 -> 299543 bytes
docs/volume-server/img/zika_downsampled.png | Bin 0 -> 317161 bytes
docs/volume-server/response-data-format.md | 126 ++++++++++
package-lock.json | Bin 561197 -> 562390 bytes
package.json | 2 +
src/apps/domain-annotation-server/mapping.ts | 4 +-
src/mol-app/ui/transform/spacefill.tsx | 4 +-
src/mol-io/writer/cif.ts | 10 +-
src/mol-io/writer/cif/encoder.ts | 2 +-
src/mol-io/writer/cif/encoder/binary.ts | 4 +-
src/mol-io/writer/cif/encoder/text.ts | 4 +-
src/mol-io/writer/encoder.ts | 4 +-
src/mol-io/writer/writer.ts | 5 +-
src/servers/volume/CHANGELOG.md | 35 +++
src/servers/volume/common/binary-schema.ts | 154 ++++++++++++
src/servers/volume/common/data-format.ts | 134 ++++++++++
src/servers/volume/common/file.ts | 171 +++++++++++++
src/servers/volume/local.ts | 75 ++++++
src/servers/volume/pack.ts | 86 +++++++
src/servers/volume/pack/ccp4.ts | 163 ++++++++++++
src/servers/volume/pack/data-model.ts | 129 ++++++++++
src/servers/volume/pack/downsampling.ts | 175 +++++++++++++
src/servers/volume/pack/main.ts | 133 ++++++++++
src/servers/volume/pack/sampling.ts | 213 ++++++++++++++++
src/servers/volume/pack/version.ts | 1 +
src/servers/volume/pack/writer.ts | 66 +++++
src/servers/volume/server-config.ts | 77 ++++++
src/servers/volume/server.ts | 61 +++++
src/servers/volume/server/algebra/box.ts | 131 ++++++++++
.../volume/server/algebra/coordinate.ts | 166 +++++++++++++
src/servers/volume/server/api.ts | 72 ++++++
src/servers/volume/server/documentation.ts | 174 +++++++++++++
src/servers/volume/server/local-api.ts | 143 +++++++++++
src/servers/volume/server/query/compose.ts | 94 +++++++
src/servers/volume/server/query/data-model.ts | 78 ++++++
src/servers/volume/server/query/encode.ts | 217 ++++++++++++++++
src/servers/volume/server/query/execute.ts | 234 ++++++++++++++++++
src/servers/volume/server/query/identify.ts | 123 +++++++++
src/servers/volume/server/state.ts | 13 +
src/servers/volume/server/utils/logger.ts | 42 ++++
src/servers/volume/server/version.ts | 1 +
src/servers/volume/server/web-api.ts | 186 ++++++++++++++
45 files changed, 3714 insertions(+), 18 deletions(-)
create mode 100644 docs/volume-server/README.md
create mode 100644 docs/volume-server/examples.md
create mode 100644 docs/volume-server/how-it-works.md
create mode 100644 docs/volume-server/img/1tqn_downsampled.png
create mode 100644 docs/volume-server/img/zika_downsampled.png
create mode 100644 docs/volume-server/response-data-format.md
create mode 100644 src/servers/volume/CHANGELOG.md
create mode 100644 src/servers/volume/common/binary-schema.ts
create mode 100644 src/servers/volume/common/data-format.ts
create mode 100644 src/servers/volume/common/file.ts
create mode 100644 src/servers/volume/local.ts
create mode 100644 src/servers/volume/pack.ts
create mode 100644 src/servers/volume/pack/ccp4.ts
create mode 100644 src/servers/volume/pack/data-model.ts
create mode 100644 src/servers/volume/pack/downsampling.ts
create mode 100644 src/servers/volume/pack/main.ts
create mode 100644 src/servers/volume/pack/sampling.ts
create mode 100644 src/servers/volume/pack/version.ts
create mode 100644 src/servers/volume/pack/writer.ts
create mode 100644 src/servers/volume/server-config.ts
create mode 100644 src/servers/volume/server.ts
create mode 100644 src/servers/volume/server/algebra/box.ts
create mode 100644 src/servers/volume/server/algebra/coordinate.ts
create mode 100644 src/servers/volume/server/api.ts
create mode 100644 src/servers/volume/server/documentation.ts
create mode 100644 src/servers/volume/server/local-api.ts
create mode 100644 src/servers/volume/server/query/compose.ts
create mode 100644 src/servers/volume/server/query/data-model.ts
create mode 100644 src/servers/volume/server/query/encode.ts
create mode 100644 src/servers/volume/server/query/execute.ts
create mode 100644 src/servers/volume/server/query/identify.ts
create mode 100644 src/servers/volume/server/state.ts
create mode 100644 src/servers/volume/server/utils/logger.ts
create mode 100644 src/servers/volume/server/version.ts
create mode 100644 src/servers/volume/server/web-api.ts
diff --git a/docs/volume-server/README.md b/docs/volume-server/README.md
new file mode 100644
index 000000000..91741342c
--- /dev/null
+++ b/docs/volume-server/README.md
@@ -0,0 +1,129 @@
+What is VolumeServer
+=====================
+
+VolumeServer is a service for accessing subsets of volumetric density data. It automatically downsamples the data depending on the volume of the requested region to reduce the bandwidth requirements and provide near-instant access to even the largest data sets.
+
+It uses the text based CIF and BinaryCIF formats to deliver the data to the client.
+
+For quick info about the benefits of using the server, check out the [examples](examples.md).
+
+Installing the Server
+=====================
+
+- Install [Node.js](https://nodejs.org/en/) (tested on Node 6.* and 7.*; x64 version is strongly preferred).
+- Get the code.
+- Prepare the data.
+- Run the server.
+
+Preparing the Data
+------------------
+
+For the server to work, CCP4/MAP (models 0, 1, 2 are supported) input data need to be converted into a custom block format.
+To achieve this, use the ``pack`` application.
+
+- To prepare data from x-ray based methods, use:
+
+ ```
+ node pack -xray main.ccp4 diff.ccp4 out.mdb
+ ```
+
+- For EM data, use:
+
+ ```
+ node pack -em em.map out.mdb
+ ```
+
+Running the Server
+------------------
+
+- Install production dependencies:
+
+ ```
+ npm install --only=production
+ ```
+
+- Update ``server-config.js`` to link to your data and optionally tweak the other parameters.
+
+- Run it:
+
+ ```
+ node server
+ ```
+
+ In production it is a good idea to use a service that will keep the server running, such as [forever.js](https://github.com/foreverjs/forever).
+
+### Local Mode
+
+The program ``local`` in the build folder can be used to query the data without running a http server.
+
+- ``node local`` prints the program usage.
+- ``node local jobs.json`` takes a list of jobs to execute in JSON format. A job entry is defined by this interface:
+
+ ```TypeScript
+ interface JobEntry {
+ source: {
+ filename: string,
+ name: string,
+ id: string
+ },
+ query: {
+ kind: 'box' | 'cell',
+ space?: 'fractional' | 'cartesian',
+ bottomLeft?: number[],
+ topRight?: number[],
+ }
+ params: {
+ /** Determines the detail level as specified in server-config */
+ detail?: number,
+ /**
+ * Determines the sampling level:
+ * 1: Original data
+ * 2: Downsampled by factor 1/2
+ * ...
+ * N: downsampled 1/2^(N-1)
+ */
+ forcedSamplingLevel?: number,
+ asBinary: boolean,
+ },
+ outputFolder: string
+ }
+ ```
+
+ Example ``jobs.json`` file content:
+
+ ```TypeScript
+ [{
+ source: {
+ filename: `g:/test/mdb/emd-8116.mdb`,
+ name: 'em',
+ id: '8116',
+ },
+ query: {
+ kind: 'cell'
+ },
+ params: {
+ detail: 4,
+ asBinary: true
+ },
+ outputFolder: 'g:/test/local-test'
+ }]
+ ```
+
+## Navigating the Source Code
+
+The source code is split into 2 mains parts: ``pack`` and ``server``:
+
+- The ``pack`` part provides the means of converting CCP4 files into the internal block format.
+- The ``server`` includes
+ - ``query``: the main part of the server that handles a query. ``execute.ts`` is the "entry point".
+ - ``algebra``: linear, "coordinate", and "box" algebra provides the means for calculations necessary to concent a user query into a menaningful response.
+ - API wrapper that handles the requests.
+
+Consuming the Data
+==================
+
+The data can be consumed in any (modern) browser using the [CIFTools.js library](https://github.com/dsehnal/CIFTools.js) (or any other piece of code that can read text or binary CIF).
+
+The [Data Format](DataFormat.md) document gives a detailed description of the server response format.
+
+As a reference/example of the server usage, please see the implementation in [LiteMol](https://github.com/dsehnal/LiteMol) ([CIF.ts + Data.ts](https://github.com/dsehnal/LiteMol/tree/master/src/lib/Core/Formats/Density), [UI](https://github.com/dsehnal/LiteMol/tree/master/src/Viewer/Extensions/DensityStreaming)) or in Mol*.
\ No newline at end of file
diff --git a/docs/volume-server/examples.md b/docs/volume-server/examples.md
new file mode 100644
index 000000000..2b2ae9775
--- /dev/null
+++ b/docs/volume-server/examples.md
@@ -0,0 +1,9 @@
+Zika Virus
+==========
+
+
+
+1TQN
+====
+
+
diff --git a/docs/volume-server/how-it-works.md b/docs/volume-server/how-it-works.md
new file mode 100644
index 000000000..a12650153
--- /dev/null
+++ b/docs/volume-server/how-it-works.md
@@ -0,0 +1,82 @@
+How it works
+============
+
+This document provides a high level overview of how the DensityServer works.
+
+## Overview
+
+- Data is stored in using block layout to reduce the number of disk seeks/reads each query requires.
+- Data is downsampled by ``1/2``, ``1/4``, ``1/8``, ... depending on the size of the input.
+- To keep the server response time/size small, each query is satisfied using the appropriate downsampling level.
+- The server response is encoded using the [BinaryCIF](https://github.com/dsehnal/BinaryCIF) format.
+- The contour level is preserved using relative instead of absolute values.
+
+## Data Layout
+
+To enable efficient access to the 3D data, the density values are stored in a "block level" format.
+This means that the data is split into ``NxNxN`` blocks (by default ``N=96``, which corresponds to ``96^3 * 4 bytes = 3.375MB`` disk read
+per block access and provides good size/performance ratio). This data layout
+enables to access the data from a hard drive using a bounded number of disk seeks/reads which
+greatly reduces the server latency.
+
+## Downsampling
+
+- The input is density data with ``[H,K,L]`` number of samples along each axis (i.e. the ``extent`` field in the CCP4 header).
+- To downsample, use the kernel ``C = [1,4,6,4,1]`` (customizable on the source code level) along each axis, because it is "separable":
+
+ ```
+ downsampled[i] = C[0] * source[2 * i - 2] + ... + C[4] * source[2 * i + 2]
+ ```
+
+ The downsampling step is applied in 3 steps:
+
+ ```
+ [H,K,L] => [H/2, K, L] => [H/2, K/2, L] => [H/2, K/2, L/2]
+ ```
+
+ (if the dimension is odd, the value ``(D+1)/2`` is used instead).
+
+- Apply the downsampling step iteratively until the number of samples along the largest dimension is smaller than "block size" (or the smallest dimension has >2 samples).
+
+## Satisfying the query
+
+When the server receives a query for a 3D region, it chooses the the appropriate downsampling level based on the required details so that
+the number of voxels in the response is small enough. This enables sub-second response time even for the largest of entries.
+
+### Encoding the response
+
+The [BinaryCIF](https://github.com/dsehnal/BinaryCIF) format is used to encode the response. Floating point data are quantized into 1 byte values (256 levels) before being
+sent back to the client. This quantization is performed by splitting the data interval into uniform pieces.
+
+## Preserving the contour level
+
+Downsampling the data results in changing of absolute contour levels. To mitigate this effect, relative values are always used when displaying the data.
+
+- Imagine the input data points are ``A = [-0.3, 2, 0.1, 6, 3, -0.4]``:
+- Downsampling using every other value results in ``B = [-0.3, 0.1, 3]``.
+- The "range" of the data went from (-0.4, 6) to (-0.3,3).
+- Attempting to use the same absolute contour level on both "data sets" will likely yield very different results.
+- The effect is similar if instead of skipping values they are averaged (or weighted averaged in the case of the ``[1 4 6 4 1]`` kernel) only not as severe.
+- As a result, the "absolute range" of the data changes, some outlier values are lost, but the mean and relative proportions (i.e. deviation ``X`` from mean in ``Y = mean + sigma * X``) are preserved.
+
+----------------------
+
+## Compression Analysis
+
+- Downsampling: ``i-th`` level (starting from zero) reduces the size by approximate factor ``1/[(2^i)^3]`` (i.e. "cubic" of the frequency).
+- BinaryCIF: CCP4 mode 2 (32 bit floats) is reduced by factor of 4, CCP4 mode 1 (16bit integers) by factor of 2, CCP4 mode 0 (just bytes) is not reduced. This is done by single byte quantization, but smarter than CCP4 mode 0
+- Gzip, from observation:
+ - Gzipping BinaryCIF reduces the size by factor ~2 - ~7 (2 for "dense" data such as x-ray density, 7 for sparse data such such an envelope of a virus)
+ - Gzipping CCP4 reduces the size by 10-25% (be it mode 2 or 0)
+- Applying the downsampling kernel helps with the compression ratios because it smooths out the values.
+
+### Toy example:
+
+```
+Start with 3.5GB compressed density data in the CCP4 mode 2 format (32-bit float for each value)
+ => ~4GB uncompressed CCP4
+ => Downsample by 1/4 => 4GB * (1/4)^3 = 62MB
+ => Convert to BinaryCIF => 62MB / 4 = ~16MB
+ => Gzip: 2 - 8 MB depending on the "density" of the data
+ (e.g. a viral shell data will be smaller because it is "empty" inside)
+```
\ No newline at end of file
diff --git a/docs/volume-server/img/1tqn_downsampled.png b/docs/volume-server/img/1tqn_downsampled.png
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diff --git a/docs/volume-server/response-data-format.md b/docs/volume-server/response-data-format.md
new file mode 100644
index 000000000..66698f677
--- /dev/null
+++ b/docs/volume-server/response-data-format.md
@@ -0,0 +1,126 @@
+Data Format
+===========
+
+This document describes the CIF categories and fields generated by the server.
+
+Query info
+----------
+
+The reponse always contains a data block called ``SERVER`` with this format:
+
+```
+data_SERVER
+#
+_density_server_result.server_version 0.9.0
+_density_server_result.datetime_utc '2017-03-09 20:35:45'
+_density_server_result.guid f69581b4-6b48-4fa4-861f-c879b4323688
+_density_server_result.is_empty no
+_density_server_result.has_error no
+_density_server_result.error .
+_density_server_result.query_source_id xray/1cbs
+_density_server_result.query_type box
+_density_server_result.query_box_type cartesian
+_density_server_result.query_box_a[0] 14.555
+_density_server_result.query_box_a[1] 16.075001
+_density_server_result.query_box_a[2] 9.848
+_density_server_result.query_box_b[0] 29.302999
+_density_server_result.query_box_b[1] 35.737
+_density_server_result.query_box_b[2] 32.037001
+```
+
+Query data
+----------
+
+If the query completed successfully with a non-empty result the response will contain one or more data blocks that correpond to the
+"channels" present in the data (e.g. for x-ray data there will be ``2Fo-Fc`` and ``Fo-Fc``) channels.
+
+The format is this:
+
+```
+data_2FO-FC
+#
+_volume_data_3d_info.name 2Fo-Fc
+```
+### Axis order
+
+Axis order determines the order of axes of ``origin``, ``dimensions`` and ``sample_count`` fields. It also specifies
+the order of values in ``_volume_data_3d.values``. ``0`` = X axis, ``1`` = Y axis, ``2`` = Z axis.
+
+```
+_volume_data_3d_info.axis_order[0] 0
+_volume_data_3d_info.axis_order[1] 1
+_volume_data_3d_info.axis_order[2] 2
+```
+
+### Origin and dimensions
+
+Specifies the fractional coordinates of the bounding box of the data present in the data block.
+
+```
+_volume_data_3d_info.origin[0] -0.5
+_volume_data_3d_info.origin[1] -0.5
+_volume_data_3d_info.origin[2] -0.5
+_volume_data_3d_info.dimensions[0] 1
+_volume_data_3d_info.dimensions[1] 1
+_volume_data_3d_info.dimensions[2] 1
+```
+
+### Sample rate
+
+Determines how many values of the original input data were collapsed in to 1 value.
+
+```
+_volume_data_3d_info.sample_rate 8
+```
+
+### Sample count
+
+Determines how many values in ``_volume_data_3d.values`` are present along each axis (in ``axis_order``).
+
+```
+_volume_data_3d_info.sample_count[0] 96
+_volume_data_3d_info.sample_count[1] 96
+_volume_data_3d_info.sample_count[2] 96
+```
+
+### Spacegroup information
+
+```
+_volume_data_3d_info.spacegroup_number 1
+_volume_data_3d_info.spacegroup_cell_size[0] 798.72
+_volume_data_3d_info.spacegroup_cell_size[1] 798.72
+_volume_data_3d_info.spacegroup_cell_size[2] 798.72
+_volume_data_3d_info.spacegroup_cell_angles[0] 90
+_volume_data_3d_info.spacegroup_cell_angles[1] 90
+_volume_data_3d_info.spacegroup_cell_angles[2] 90
+```
+
+### Values info
+
+Contains mean, standard deviation, min, and max values for the _entire_ (i.e. not just the slice present in response)
+original and the downsampled data. Both types of values are present
+so that relative iso-levels can be estimated when sampling changes between queries.
+
+```
+_volume_data_3d_info.mean_source 0.026747
+_volume_data_3d_info.mean_sampled 0.026748
+_volume_data_3d_info.sigma_source 1.129252
+_volume_data_3d_info.sigma_sampled 0.344922
+_volume_data_3d_info.min_source -19.308199
+_volume_data_3d_info.min_sampled -2.692016
+_volume_data_3d_info.max_source 26.264214
+_volume_data_3d_info.max_sampled 3.533172
+```
+
+### Values
+
+The values are stored in the ``_volume_data_3d.values`` loop containg ``sample_count[0] * sample_count[1] * sample_count[2]`` values. ``axis_order[0]`` is the axis that changes the fastest, ``axis_order[2]`` is the axis that changes the slowest, same as in the [CCP4 format](http://www.ccp4.ac.uk/html/maplib.html#description)).
+
+```
+loop_
+_volume_data_3d.values
+-0.075391
+-0.078252
+-0.078161
+...
+```
\ No newline at end of file
diff --git a/package-lock.json b/package-lock.json
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diff --git a/package.json b/package.json
index 23c931617..9ab262a30 100644
--- a/package.json
+++ b/package.json
@@ -58,6 +58,7 @@
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"@types/argparse": "^1.0.33",
"@types/benchmark": "^1.0.31",
+ "@types/compression": "0.0.36",
"@types/express": "^4.11.1",
"@types/jest": "^22.2.3",
"@types/node": "^10.1.1",
@@ -90,6 +91,7 @@
},
"dependencies": {
"argparse": "^1.0.10",
+ "compression": "^1.7.2",
"express": "^4.16.3",
"gl": "^4.0.4",
"immutable": "^4.0.0-rc.9",
diff --git a/src/apps/domain-annotation-server/mapping.ts b/src/apps/domain-annotation-server/mapping.ts
index 0ab03c359..a241b4f90 100644
--- a/src/apps/domain-annotation-server/mapping.ts
+++ b/src/apps/domain-annotation-server/mapping.ts
@@ -5,7 +5,7 @@
*/
import { Table } from 'mol-data/db'
-import { CIFEncoder, create as createEncoder } from 'mol-io/writer/cif'
+import { EncoderInstance, create as createEncoder } from 'mol-io/writer/cif'
import * as S from './schemas'
import { getCategoryInstanceProvider } from './utils'
@@ -36,7 +36,7 @@ interface DomainAnnotation {
}
type MappingRow = Table.Row<S.mapping>;
-function writeDomain(enc: CIFEncoder<any>, domain: DomainAnnotation | undefined) {
+function writeDomain(enc: EncoderInstance, domain: DomainAnnotation | undefined) {
if (!domain) return;
enc.writeCategory(getCategoryInstanceProvider(`pdbx_${domain.name}_domain_annotation`, domain.domains));
enc.writeCategory(getCategoryInstanceProvider(`pdbx_${domain.name}_domain_mapping`, domain.mappings));
diff --git a/src/mol-app/ui/transform/spacefill.tsx b/src/mol-app/ui/transform/spacefill.tsx
index 315f61d31..e806d98ca 100644
--- a/src/mol-app/ui/transform/spacefill.tsx
+++ b/src/mol-app/ui/transform/spacefill.tsx
@@ -17,8 +17,8 @@ import { SpacefillUpdate } from 'mol-view/state/transform'
import { StateContext } from 'mol-view/state/context';
import { ColorTheme } from 'mol-geo/theme';
import { Color, ColorNames } from 'mol-util/color';
-import { Query, Queries as Q } from 'mol-model/structure';
-import { Slider } from '../controls/slider';
+// import { Query, Queries as Q } from 'mol-model/structure';
+// import { Slider } from '../controls/slider';
export const ColorThemeInfo = {
'atom-index': {},
diff --git a/src/mol-io/writer/cif.ts b/src/mol-io/writer/cif.ts
index 10438f5d6..6dedd27e8 100644
--- a/src/mol-io/writer/cif.ts
+++ b/src/mol-io/writer/cif.ts
@@ -13,14 +13,14 @@ import { CategoryDefinition } from './cif/encoder'
export * from './cif/encoder'
-export function create(params?: { binary?: boolean, encoderName?: string }) {
+export type EncoderInstance = BinaryCIFEncoder<{}> | TextCIFEncoder<{}>
+
+export function create(params?: { binary?: boolean, encoderName?: string }): EncoderInstance {
const { binary = false, encoderName = 'mol*' } = params || {};
return binary ? new BinaryCIFEncoder(encoderName) : new TextCIFEncoder();
}
-type CIFEncoder = BinaryCIFEncoder<{}> | TextCIFEncoder<{}>
-
-export function writeDatabase(encoder: CIFEncoder, name: string, database: Database<Database.Schema>) {
+export function writeDatabase(encoder: EncoderInstance, name: string, database: Database<Database.Schema>) {
encoder.startDataBlock(name);
for (const table of database._tableNames) {
encoder.writeCategory(
@@ -29,7 +29,7 @@ export function writeDatabase(encoder: CIFEncoder, name: string, database: Datab
}
}
-export function writeDatabaseCollection(encoder: CIFEncoder, collection: DatabaseCollection<Database.Schema>) {
+export function writeDatabaseCollection(encoder: EncoderInstance, collection: DatabaseCollection<Database.Schema>) {
for (const name of Object.keys(collection)) {
writeDatabase(encoder, name, collection[name])
}
diff --git a/src/mol-io/writer/cif/encoder.ts b/src/mol-io/writer/cif/encoder.ts
index d5b51db16..2d2b5057e 100644
--- a/src/mol-io/writer/cif/encoder.ts
+++ b/src/mol-io/writer/cif/encoder.ts
@@ -70,7 +70,7 @@ export interface CategoryProvider {
(ctx: any): CategoryInstance
}
-export interface CIFEncoder<T = string | Uint8Array, Context = any> extends Encoder<T> {
+export interface CIFEncoder<T = string | Uint8Array, Context = any> extends Encoder {
startDataBlock(header: string): void,
writeCategory(category: CategoryProvider, contexts?: Context[]): void,
getData(): T
diff --git a/src/mol-io/writer/cif/encoder/binary.ts b/src/mol-io/writer/cif/encoder/binary.ts
index 581795963..4e369e7cc 100644
--- a/src/mol-io/writer/cif/encoder/binary.ts
+++ b/src/mol-io/writer/cif/encoder/binary.ts
@@ -59,8 +59,8 @@ export default class BinaryCIFWriter<Context> implements CIFEncoder<Uint8Array,
this.dataBlocks = <any>null;
}
- writeTo(writer: Writer<Uint8Array>) {
- writer.write(this.encodedData);
+ writeTo(writer: Writer) {
+ writer.writeBinary(this.encodedData);
}
getData() {
diff --git a/src/mol-io/writer/cif/encoder/text.ts b/src/mol-io/writer/cif/encoder/text.ts
index ef51b6424..9ded26f16 100644
--- a/src/mol-io/writer/cif/encoder/text.ts
+++ b/src/mol-io/writer/cif/encoder/text.ts
@@ -48,10 +48,10 @@ export default class TextCIFEncoder<Context> implements Enc.CIFEncoder<string, C
this.encoded = true;
}
- writeTo(stream: Writer<string>) {
+ writeTo(stream: Writer) {
const chunks = StringBuilder.getChunks(this.builder);
for (let i = 0, _i = chunks.length; i < _i; i++) {
- stream.write(chunks[i]);
+ stream.writeString(chunks[i]);
}
}
diff --git a/src/mol-io/writer/encoder.ts b/src/mol-io/writer/encoder.ts
index 3ea41229c..0726ee4e0 100644
--- a/src/mol-io/writer/encoder.ts
+++ b/src/mol-io/writer/encoder.ts
@@ -6,9 +6,9 @@
import Writer from './writer'
-interface Encoder<T> {
+interface Encoder {
encode(): void,
- writeTo(writer: Writer<T>): void
+ writeTo(writer: Writer): void
}
export default Encoder
\ No newline at end of file
diff --git a/src/mol-io/writer/writer.ts b/src/mol-io/writer/writer.ts
index c1325d372..977989a9d 100644
--- a/src/mol-io/writer/writer.ts
+++ b/src/mol-io/writer/writer.ts
@@ -4,8 +4,9 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-interface Writer<T> {
- write(data: T): boolean
+interface Writer {
+ writeString(data: string): boolean,
+ writeBinary(data: Uint8Array): boolean
}
namespace Writer {
diff --git a/src/servers/volume/CHANGELOG.md b/src/servers/volume/CHANGELOG.md
new file mode 100644
index 000000000..82acf6f16
--- /dev/null
+++ b/src/servers/volume/CHANGELOG.md
@@ -0,0 +1,35 @@
+# 0.9.5
+* Better query response box resolution.
+
+# 0.9.4
+* Support for CCP4 Mode 1.
+* Asking for summary for a non-existing entry will now correctly return 404.
+* Automatically determine max block size for large entries.
+
+# 0.9.3
+* Fixed a bug in CIFTools (BinaryCIF encoding).
+
+# 0.9.2
+* Changed "EM" naming access scheme.
+
+# 0.9.1
+* Removed max fractional dimension checking.
+* Fix a bug in MDB packer.
+
+# 0.9.0
+* Rewrote pretty much everything to add downsampling.
+
+# 0.8.4
+* Add support for converting CCP4 mode 0 maps.
+
+# 0.8.3
+* Allow periodic boundary for P 1 spacegroup.
+
+# 0.8.2
+* Fixed axis ordering issue.
+
+# 0.8.1
+* Updated value encoding.
+
+# 0.8.0
+* Let's call this an initial version.
\ No newline at end of file
diff --git a/src/servers/volume/common/binary-schema.ts b/src/servers/volume/common/binary-schema.ts
new file mode 100644
index 000000000..8ce1b4700
--- /dev/null
+++ b/src/servers/volume/common/binary-schema.ts
@@ -0,0 +1,154 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as UTF8 from 'mol-io/common/utf8'
+
+export type Bool = { kind: 'bool' }
+export type Int = { kind: 'int' }
+export type Float = { kind: 'float' }
+export type String = { kind: 'string' }
+export type Array = { kind: 'array', element: Element }
+export type Prop = { element: Element, prop: string }
+export type Obj = { kind: 'object', props: Prop[] }
+// tslint:disable-next-line:array-type
+export type Element = Bool | Int | Float | String | Array | Obj
+
+export const bool: Bool = { kind: 'bool' };
+export const int: Int = { kind: 'int' };
+export const float: Float = { kind: 'float' };
+export const str: String = { kind: 'string' };
+// tslint:disable-next-line:array-type
+export function array(element: Element): Array { return { kind: 'array', element }; }
+export function obj<T>(schema: ((keyof T) | Element)[][]): Obj {
+ return {
+ kind: 'object',
+ props: schema.map(s => ({
+ element: s[1] as Element,
+ prop: s[0] as string
+ }))
+ };
+}
+
+function byteCount(e: Element, src: any) {
+ let size = 0;
+ switch (e.kind) {
+ case 'bool': size += 1; break;
+ case 'int': size += 4; break;
+ case 'float': size += 8; break;
+ case 'string': size += 4 + UTF8.utf8ByteCount(src); break;
+ case 'array': {
+ size += 4; // array length
+ for (const x of src) {
+ size += byteCount(e.element, x);
+ }
+ break;
+ }
+ case 'object': {
+ for (const p of e.props) {
+ size += byteCount(p.element, src[p.prop]);
+ }
+ break;
+ }
+ }
+ return size;
+}
+
+function writeElement(e: Element, buffer: Buffer, src: any, offset: number) {
+ switch (e.kind) {
+ case 'bool': buffer.writeInt8(src ? 1 : 0, offset); offset += 1; break;
+ case 'int': buffer.writeInt32LE(src | 0, offset); offset += 4; break;
+ case 'float': buffer.writeDoubleLE(+src, offset); offset += 8; break;
+ case 'string': {
+ const val = '' + src;
+ const size = UTF8.utf8ByteCount(val);
+ buffer.writeInt32LE(size, offset);
+ offset += 4; // str len
+ const str = new Uint8Array(size);
+ UTF8.utf8Write(str, 0, val);
+ for (const b of <number[]><any>str) {
+ buffer.writeUInt8(b, offset);
+ offset++;
+ }
+ break;
+ }
+ case 'array': {
+ buffer.writeInt32LE(src.length, offset);
+ offset += 4; // array length
+ for (const x of src) {
+ offset = writeElement(e.element, buffer, x, offset);
+ }
+ break;
+ }
+ case 'object': {
+ for (const p of e.props) {
+ offset = writeElement(p.element, buffer, src[p.prop], offset);
+ }
+ break;
+ }
+ }
+ return offset;
+}
+
+function write(element: Element, src: any) {
+ const size = byteCount(element, src);
+ const buffer = new Buffer(size);
+ writeElement(element, buffer, src, 0);
+ return buffer;
+}
+
+export function encode(element: Element, src: any): Buffer {
+ return write(element, src);
+}
+
+function decodeElement(e: Element, buffer: Buffer, offset: number, target: { value: any }) {
+ switch (e.kind) {
+ case 'bool': target.value = !!buffer.readInt8(offset); offset += 1; break;
+ case 'int': target.value = buffer.readInt32LE(offset); offset += 4; break;
+ case 'float': target.value = buffer.readDoubleLE(offset); offset += 8; break;
+ case 'string': {
+ const size = buffer.readInt32LE(offset);
+ offset += 4; // str len
+ const str = new Uint8Array(size);
+ for (let i = 0; i < size; i++) {
+ str[i] = buffer.readUInt8(offset);
+ offset++;
+ }
+ target.value = UTF8.utf8Read(str, 0, size);
+ break;
+ }
+ case 'array': {
+ const array: any[] = [];
+ const count = buffer.readInt32LE(offset);
+ const element = { value: void 0 };
+ offset += 4;
+ for (let i = 0; i < count; i++) {
+ offset = decodeElement(e.element, buffer, offset, element);
+ array.push(element.value);
+ }
+ target.value = array;
+ break;
+ }
+ case 'object': {
+ const t = Object.create(null);
+ const element = { value: void 0 };
+ for (const p of e.props) {
+ offset = decodeElement(p.element, buffer, offset, element);
+ t[p.prop] = element.value;
+ }
+ target.value = t;
+ break;
+ }
+ }
+ return offset;
+}
+
+export function decode<T>(element: Element, buffer: Buffer, offset?: number) {
+ const target = { value: void 0 as any };
+ decodeElement(element, buffer, offset! | 0, target);
+ return target.value as T;
+}
\ No newline at end of file
diff --git a/src/servers/volume/common/data-format.ts b/src/servers/volume/common/data-format.ts
new file mode 100644
index 000000000..f1fdeda83
--- /dev/null
+++ b/src/servers/volume/common/data-format.ts
@@ -0,0 +1,134 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as File from './file'
+import * as Schema from './binary-schema'
+
+export type ValueType = 'float32' | 'int8' | 'int16'
+
+export namespace ValueType {
+ export const Float32: ValueType = 'float32';
+ export const Int8: ValueType = 'int8';
+ export const Int16: ValueType = 'int16';
+}
+
+export type ValueArray = Float32Array | Int8Array | Int16Array
+
+export interface Spacegroup {
+ number: number,
+ size: number[],
+ angles: number[],
+ /** Determine if the data should be treated as periodic or not. (e.g. X-ray = periodic, EM = not periodic) */
+ isPeriodic: boolean,
+}
+
+export interface ValuesInfo {
+ mean: number,
+ sigma: number,
+ min: number,
+ max: number
+}
+
+export interface Sampling {
+ byteOffset: number,
+
+ /** How many values along each axis were collapsed into 1 */
+ rate: number,
+ valuesInfo: ValuesInfo[],
+
+ /** Number of samples along each axis, in axisOrder */
+ sampleCount: number[]
+}
+
+export interface Header {
+ /** Format version number */
+ formatVersion: string,
+
+ /** Axis order from the slowest to fastest moving, same as in CCP4 */
+ axisOrder: number[],
+
+ /** Origin in fractional coordinates, in axisOrder */
+ origin: number[],
+
+ /** Dimensions in fractional coordinates, in axisOrder */
+ dimensions: number[],
+
+ spacegroup: Spacegroup,
+ channels: string[],
+
+ /** Determines the data type of the values */
+ valueType: ValueType,
+
+ /** The value are stored in blockSize^3 cubes */
+ blockSize: number,
+ sampling: Sampling[]
+}
+
+namespace _schema {
+ const { array, obj, int, bool, float, str } = Schema
+
+ export const schema = obj<Header>([
+ ['formatVersion', str],
+ ['axisOrder', array(int)],
+ ['origin', array(float)],
+ ['dimensions', array(float)],
+ ['spacegroup', obj<Spacegroup>([
+ ['number', int],
+ ['size', array(float)],
+ ['angles', array(float)],
+ ['isPeriodic', bool],
+ ])],
+ ['channels', array(str)],
+ ['valueType', str],
+ ['blockSize', int],
+ ['sampling', array(obj<Sampling>([
+ ['byteOffset', float],
+ ['rate', int],
+ ['valuesInfo', array(obj<ValuesInfo>([
+ ['mean', float],
+ ['sigma', float],
+ ['min', float],
+ ['max', float]
+ ]))],
+ ['sampleCount', array(int)]
+ ]))]
+ ]);
+}
+
+const headerSchema = _schema.schema;
+
+export function getValueByteSize(type: ValueType) {
+ if (type === ValueType.Float32) return 4;
+ if (type === ValueType.Int16) return 2;
+ return 1;
+}
+
+export function createValueArray(type: ValueType, size: number) {
+ switch (type) {
+ case ValueType.Float32: return new Float32Array(new ArrayBuffer(4 * size));
+ case ValueType.Int8: return new Int8Array(new ArrayBuffer(1 * size));
+ case ValueType.Int16: return new Int16Array(new ArrayBuffer(2 * size));
+ }
+ throw Error(`${type} is not a supported value format.`);
+}
+
+export function encodeHeader(header: Header) {
+ return Schema.encode(headerSchema, header);
+}
+
+export async function readHeader(file: number): Promise<{ header: Header, dataOffset: number }> {
+ let { buffer } = await File.readBuffer(file, 0, 4 * 4096);
+ const headerSize = buffer.readInt32LE(0);
+
+ if (headerSize > buffer.byteLength - 4) {
+ buffer = (await File.readBuffer(file, 0, headerSize + 4)).buffer;
+ }
+
+ const header = Schema.decode<Header>(headerSchema, buffer, 4);
+ return { header, dataOffset: headerSize + 4 };
+}
\ No newline at end of file
diff --git a/src/servers/volume/common/file.ts b/src/servers/volume/common/file.ts
new file mode 100644
index 000000000..6b83f00ce
--- /dev/null
+++ b/src/servers/volume/common/file.ts
@@ -0,0 +1,171 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as fs from 'fs'
+import * as path from 'path'
+import * as DataFormat from './data-format'
+
+export const IsNativeEndianLittle = new Uint16Array(new Uint8Array([0x12, 0x34]).buffer)[0] === 0x3412;
+
+export async function openRead(filename: string) {
+ return new Promise<number>((res, rej) => {
+ fs.open(filename, 'r', async (err, file) => {
+ if (err) {
+ rej(err);
+ return;
+ }
+
+ try {
+ res(file);
+ } catch (e) {
+ fs.closeSync(file);
+ }
+ })
+ });
+}
+
+export function readBuffer(file: number, position: number, sizeOrBuffer: Buffer | number, size?: number, byteOffset?: number): Promise<{ bytesRead: number, buffer: Buffer }> {
+ return new Promise((res, rej) => {
+ if (typeof sizeOrBuffer === 'number') {
+ let buff = new Buffer(new ArrayBuffer(sizeOrBuffer));
+ fs.read(file, buff, 0, sizeOrBuffer, position, (err, bytesRead, buffer) => {
+ if (err) {
+ rej(err);
+ return;
+ }
+ res({ bytesRead, buffer });
+ });
+ } else {
+ if (size === void 0) {
+ rej('readBuffer: Specify size.');
+ return;
+ }
+
+ fs.read(file, sizeOrBuffer, byteOffset ? +byteOffset : 0, size, position, (err, bytesRead, buffer) => {
+ if (err) {
+ rej(err);
+ return;
+ }
+ res({ bytesRead, buffer });
+ });
+ }
+ })
+}
+
+export function writeBuffer(file: number, position: number, buffer: Buffer, size?: number): Promise<number> {
+ return new Promise<number>((res, rej) => {
+ fs.write(file, buffer, 0, size !== void 0 ? size : buffer.length, position, (err, written) => {
+ if (err) rej(err);
+ else res(written);
+ })
+ })
+}
+
+function makeDir(path: string, root?: string): boolean {
+ let dirs = path.split(/\/|\\/g),
+ dir = dirs.shift();
+
+ root = (root || '') + dir + '/';
+
+ try { fs.mkdirSync(root); }
+ catch (e) {
+ if (!fs.statSync(root).isDirectory()) throw new Error(e);
+ }
+
+ return !dirs.length || makeDir(dirs.join('/'), root);
+}
+
+export function exists(filename: string) {
+ return fs.existsSync(filename);
+}
+
+export function createFile(filename: string) {
+ return new Promise<number>((res, rej) => {
+ if (fs.existsSync(filename)) fs.unlinkSync(filename);
+ makeDir(path.dirname(filename));
+ fs.open(filename, 'w', (err, file) => {
+ if (err) rej(err);
+ else res(file);
+ })
+ });
+}
+
+const __emptyFunc = function () { };
+export function close(file: number | undefined) {
+ try {
+ if (file !== void 0) fs.close(file, __emptyFunc);
+ } catch (e) {
+
+ }
+}
+
+const smallBuffer = new Buffer(8);
+export async function writeInt(file: number, value: number, position: number) {
+ smallBuffer.writeInt32LE(value, 0);
+ await writeBuffer(file, position, smallBuffer, 4);
+}
+
+export interface TypedArrayBufferContext {
+ type: DataFormat.ValueType,
+ elementByteSize: number,
+ readBuffer: Buffer,
+ valuesBuffer: Uint8Array,
+ values: DataFormat.ValueArray
+}
+
+function getElementByteSize(type: DataFormat.ValueType) {
+ if (type === DataFormat.ValueType.Float32) return 4;
+ if (type === DataFormat.ValueType.Int16) return 2;
+ return 1;
+}
+
+function makeTypedArray(type: DataFormat.ValueType, buffer: ArrayBuffer): DataFormat.ValueArray {
+ if (type === DataFormat.ValueType.Float32) return new Float32Array(buffer);
+ if (type === DataFormat.ValueType.Int16) return new Int16Array(buffer);
+ return new Int8Array(buffer);
+}
+
+export function createTypedArrayBufferContext(size: number, type: DataFormat.ValueType): TypedArrayBufferContext {
+ let elementByteSize = getElementByteSize(type);
+ let arrayBuffer = new ArrayBuffer(elementByteSize * size);
+ let readBuffer = new Buffer(arrayBuffer);
+ let valuesBuffer = IsNativeEndianLittle ? arrayBuffer : new ArrayBuffer(elementByteSize * size);
+ return {
+ type,
+ elementByteSize,
+ readBuffer,
+ valuesBuffer: new Uint8Array(valuesBuffer),
+ values: makeTypedArray(type, valuesBuffer)
+ };
+}
+
+function flipByteOrder(source: Buffer, target: Uint8Array, byteCount: number, elementByteSize: number, offset: number) {
+ for (let i = 0, n = byteCount; i < n; i += elementByteSize) {
+ for (let j = 0; j < elementByteSize; j++) {
+ target[offset + i + elementByteSize - j - 1] = source[offset + i + j];
+ }
+ }
+}
+
+export async function readTypedArray(ctx: TypedArrayBufferContext, file: number, position: number, count: number, valueOffset: number, littleEndian?: boolean) {
+ let byteCount = ctx.elementByteSize * count;
+ let byteOffset = ctx.elementByteSize * valueOffset;
+
+ await readBuffer(file, position, ctx.readBuffer, byteCount, byteOffset);
+ if (ctx.elementByteSize > 1 && ((littleEndian !== void 0 && littleEndian !== IsNativeEndianLittle) || !IsNativeEndianLittle)) {
+ // fix the endian
+ flipByteOrder(ctx.readBuffer, ctx.valuesBuffer, byteCount, ctx.elementByteSize, byteOffset);
+ }
+ return ctx.values;
+}
+
+export function ensureLittleEndian(source: Buffer, target: Buffer, byteCount: number, elementByteSize: number, offset: number) {
+ if (IsNativeEndianLittle) return;
+ if (!byteCount || elementByteSize <= 1) return;
+ flipByteOrder(source, target, byteCount, elementByteSize, offset);
+}
\ No newline at end of file
diff --git a/src/servers/volume/local.ts b/src/servers/volume/local.ts
new file mode 100644
index 000000000..45e379769
--- /dev/null
+++ b/src/servers/volume/local.ts
@@ -0,0 +1,75 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as LocalApi from './server/local-api'
+import VERSION from './server/version'
+
+import * as fs from 'fs'
+
+console.log(`VolumeServer ${VERSION}, (c) 2016 - now, David Sehnal`);
+console.log();
+
+function help() {
+ const exampleJobs: LocalApi.JobEntry[] = [{
+ source: {
+ filename: `g:/test/mdb/xray-1tqn.mdb`,
+ name: 'xray',
+ id: '1tqn',
+ },
+ query: {
+ kind: 'box',
+ space: 'cartesian',
+ bottomLeft: [-42.996, -64.169, -45.335],
+ topRight: [8.768, 15.316, 21.599]
+ },
+ params: {
+ forcedSamplingLevel: 2,
+ asBinary: true
+ },
+ outputFolder: 'g:/test/local-test'
+ }, {
+ source: {
+ filename: `g:/test/mdb/emd-8116.mdb`,
+ name: 'em',
+ id: '8116',
+ },
+ query: {
+ kind: 'cell'
+ },
+ params: {
+ detail: 4,
+ asBinary: true
+ },
+ outputFolder: 'g:/test/local-test'
+ }];
+
+ console.log('Usage: node local jobs.json');
+ console.log();
+ console.log('Example jobs.json:');
+ console.log(JSON.stringify(exampleJobs, null, 2));
+}
+
+async function run() {
+ if (process.argv.length !== 3) {
+ help();
+ return;
+ }
+
+ let jobs: LocalApi.JobEntry[];
+ try {
+ jobs = JSON.parse(fs.readFileSync(process.argv[2], 'utf-8'));
+ } catch (e) {
+ console.log('Error:');
+ console.error(e);
+ return;
+ }
+
+ await LocalApi.run(jobs);
+}
+
+run();
\ No newline at end of file
diff --git a/src/servers/volume/pack.ts b/src/servers/volume/pack.ts
new file mode 100644
index 000000000..47fb39c98
--- /dev/null
+++ b/src/servers/volume/pack.ts
@@ -0,0 +1,86 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import pack from './pack/main'
+import VERSION from './pack/version'
+
+let config = {
+ input: <{ name: string, filename: string }[]>[],
+ isPeriodic: false,
+ outputFilename: '',
+ blockSize: 96
+};
+
+function printHelp() {
+ let help = [
+ `VolumeServer Packer ${VERSION}, (c) 2016 - now, David Sehnal`,
+ ``,
+ `The input data must be CCP4/MAP mode 2 (32-bit floats) files.`,
+ ``,
+ `Usage: `,
+ ``,
+ ` node pack -v`,
+ ` Print version.`,
+ ``,
+ ` node pack -xray main.ccp4 diff.ccp4 output.mdb [-blockSize 96]`,
+ ` Pack main and diff density into a single block file.`,
+ ` Optionally specify maximum block size.`,
+ ``,
+ ` node pack -em density.map output.mdb [-blockSize 96]`,
+ ` Pack single density into a block file.`,
+ ` Optionally specify maximum block size.`
+ ];
+ console.log(help.join('\n'));
+}
+
+function parseInput() {
+ let input = false;
+
+ if (process.argv.length <= 2) {
+ printHelp();
+ process.exit();
+ return false;
+ }
+
+ for (let i = 2; i < process.argv.length; i++) {
+ switch (process.argv[i].toLowerCase()) {
+ case '-blocksize':
+ config.blockSize = +process.argv[++i];
+ break;
+ case '-xray':
+ input = true;
+ config.input = [
+ { name: '2Fo-Fc', filename: process.argv[++i] },
+ { name: 'Fo-Fc', filename: process.argv[++i] }
+ ];
+ config.isPeriodic = true;
+ config.outputFilename = process.argv[++i];
+ break;
+ case '-em':
+ input = true;
+ config.input = [
+ { name: 'em', filename: process.argv[++i] }
+ ];
+ config.outputFilename = process.argv[++i];
+ break;
+ case '-v':
+ console.log(VERSION);
+ process.exit();
+ return false;
+ default:
+ printHelp();
+ process.exit();
+ return false;
+ }
+ }
+ return input;
+}
+
+if (parseInput()) {
+ pack(config.input, config.blockSize, config.isPeriodic, config.outputFilename);
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/ccp4.ts b/src/servers/volume/pack/ccp4.ts
new file mode 100644
index 000000000..46ac835bc
--- /dev/null
+++ b/src/servers/volume/pack/ccp4.ts
@@ -0,0 +1,163 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as File from '../common/file'
+import * as DataFormat from '../common/data-format'
+
+export const enum Mode { Int8 = 0, Int16 = 1, Float32 = 2 }
+
+export interface Header {
+ name: string,
+ mode: Mode,
+ grid: number[], // grid is converted to the axis order!!
+ axisOrder: number[],
+ extent: number[],
+ origin: number[],
+ spacegroupNumber: number,
+ cellSize: number[],
+ cellAngles: number[],
+ littleEndian: boolean,
+ dataOffset: number
+}
+
+/** Represents a circular buffer for 2 * blockSize layers */
+export interface SliceBuffer {
+ buffer: File.TypedArrayBufferContext,
+ sliceCapacity: number,
+ slicesRead: number,
+
+ values: DataFormat.ValueArray,
+ sliceCount: number,
+
+ /** Have all the input slice been read? */
+ isFinished: boolean
+}
+
+export interface Data {
+ header: Header,
+ file: number,
+ slices: SliceBuffer
+}
+
+export function getValueType(header: Header) {
+ if (header.mode === Mode.Float32) return DataFormat.ValueType.Float32;
+ if (header.mode === Mode.Int16) return DataFormat.ValueType.Int16;
+ return DataFormat.ValueType.Int8;
+}
+
+export function assignSliceBuffer(data: Data, blockSize: number) {
+ const { extent } = data.header;
+ const valueType = getValueType(data.header);
+ const sliceSize = extent[0] * extent[1] * DataFormat.getValueByteSize(valueType);
+ const sliceCapacity = Math.max(1, Math.floor(Math.min(64 * 1024 * 1024, sliceSize * extent[2]) / sliceSize));
+ const buffer = File.createTypedArrayBufferContext(sliceCapacity * extent[0] * extent[1], valueType);
+ data.slices = {
+ buffer,
+ sliceCapacity,
+ slicesRead: 0,
+ values: buffer.values,
+ sliceCount: 0,
+ isFinished: false
+ };
+}
+
+function compareProp(a: any, b: any) {
+ if (a instanceof Array && b instanceof Array) {
+ if (a.length !== b.length) return false;
+ for (let i = 0; i < a.length; i++) {
+ if (a[i] !== b[i]) return false;
+ }
+ return true;
+ }
+ return a === b;
+}
+
+export function compareHeaders(a: Header, b: Header) {
+ for (const p of ['grid', 'axisOrder', 'extent', 'origin', 'spacegroupNumber', 'cellSize', 'cellAngles', 'mode']) {
+ if (!compareProp((a as any)[p], (b as any)[p])) return false;
+ }
+ return true;
+}
+
+function getArray(r: (offset: number) => number, offset: number, count: number) {
+ const ret: number[] = [];
+ for (let i = 0; i < count; i++) {
+ ret[i] = r(offset + i);
+ }
+ return ret;
+}
+
+async function readHeader(name: string, file: number) {
+ const headerSize = 1024;
+ const { buffer: data } = await File.readBuffer(file, 0, headerSize);
+
+ let littleEndian = true;
+
+ let mode = data.readInt32LE(3 * 4);
+ if (mode < 0 || mode > 2) {
+ littleEndian = false;
+ mode = data.readInt32BE(3 * 4, true);
+ if (mode < 0 || mode > 2) {
+ throw Error('Only CCP4 modes 0, 1, and 2 are supported.');
+ }
+ }
+
+ const readInt = littleEndian ? (o: number) => data.readInt32LE(o * 4) : (o: number) => data.readInt32BE(o * 4);
+ const readFloat = littleEndian ? (o: number) => data.readFloatLE(o * 4) : (o: number) => data.readFloatBE(o * 4);
+
+ const origin2k = getArray(readFloat, 49, 3);
+ const nxyzStart = getArray(readInt, 4, 3);
+ const header: Header = {
+ name,
+ mode,
+ grid: getArray(readInt, 7, 3),
+ axisOrder: getArray(readInt, 16, 3).map(i => i - 1),
+ extent: getArray(readInt, 0, 3),
+ origin: origin2k[0] === 0.0 && origin2k[1] === 0.0 && origin2k[2] === 0.0 ? nxyzStart : origin2k,
+ spacegroupNumber: readInt(22),
+ cellSize: getArray(readFloat, 10, 3),
+ cellAngles: getArray(readFloat, 13, 3),
+ // mean: readFloat(21),
+ littleEndian,
+ dataOffset: headerSize + readInt(23) /* symBytes */
+ };
+ // "normalize" the grid axis order
+ header.grid = [header.grid[header.axisOrder[0]], header.grid[header.axisOrder[1]], header.grid[header.axisOrder[2]]];
+ return header;
+}
+
+export async function readSlices(data: Data) {
+ const { slices, header } = data;
+ if (slices.isFinished) {
+ return;
+ }
+
+ const { extent } = header;
+ const sliceSize = extent[0] * extent[1];
+ const sliceByteOffset = slices.buffer.elementByteSize * sliceSize * slices.slicesRead;
+ const sliceCount = Math.min(slices.sliceCapacity, extent[2] - slices.slicesRead);
+ const sliceByteCount = sliceCount * sliceSize;
+
+ await File.readTypedArray(slices.buffer, data.file, header.dataOffset + sliceByteOffset, sliceByteCount, 0, header.littleEndian);
+ slices.slicesRead += sliceCount;
+ slices.sliceCount = sliceCount;
+
+ if (slices.slicesRead >= extent[2]) {
+ slices.isFinished = true;
+ }
+}
+
+export async function open(name: string, filename: string): Promise<Data> {
+ const file = await File.openRead(filename);
+ const header = await readHeader(name, file);
+ return {
+ header,
+ file,
+ slices: void 0 as any
+ };
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/data-model.ts b/src/servers/volume/pack/data-model.ts
new file mode 100644
index 000000000..268fdeb5c
--- /dev/null
+++ b/src/servers/volume/pack/data-model.ts
@@ -0,0 +1,129 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+import * as CCP4 from './ccp4'
+import * as DataFormat from '../common/data-format'
+
+const FORMAT_VERSION = '1.0.0';
+
+export interface Progress {
+ current: number,
+ max: number
+}
+
+export interface ValuesInfo {
+ sum: number,
+ sqSum: number,
+ min: number,
+ max: number
+}
+
+export interface BlockBuffer {
+ values: DataFormat.ValueArray[],
+ buffers: Buffer[],
+ slicesWritten: number
+}
+
+export interface DownsamplingBuffer {
+ /** dimensions (sampleCount[1], sampleCount[0] / 2, 1), axis order (K, H, L) */
+ downsampleH: DataFormat.ValueArray,
+ /** "Cyclic" (in the 1st dimensions) buffer with dimensions (5, sampleCount[0] / 2, sampleCount[1] / 2), axis order (L, H, K), */
+ downsampleHK: DataFormat.ValueArray,
+
+ slicesWritten: number,
+ startSliceIndex: number
+}
+
+export interface Sampling {
+ /** How many values along each axis are collapsed into 1 */
+ rate: number,
+
+ sampleCount: number[],
+
+ /** One per channel, same indexing */
+ blocks: BlockBuffer,
+ valuesInfo: ValuesInfo[],
+ downsampling?: DownsamplingBuffer[],
+
+ /** Info about location in the output file, 0 offset is where the header ends */
+ byteOffset: number,
+ byteSize: number,
+ /** where to write the next block relative to the byteoffset */
+ writeByteOffset: number
+}
+
+/** Kernel used for downsampling */
+export interface Kernel {
+ /** The kernel size is curently fixed at 5 */
+ size: 5,
+ /** Compute new sample as c[0] * data[i - 2] + ... + c[4] * data[i + 2] */
+ coefficients: number[],
+ /** Precomputed coefficients.sum() */
+ coefficientSum: number
+}
+
+export interface Context {
+ /** Output file handle */
+ file: number,
+
+ /** Periodic are x-ray density files that cover the entire grid and have [0,0,0] origin */
+ isPeriodic: boolean,
+
+ channels: CCP4.Data[],
+ valueType: DataFormat.ValueType,
+ blockSize: number,
+ /** Able to store channels.length * blockSize^3 values. */
+ cubeBuffer: Buffer,
+ /** All values are stored in little endian format which might not be the native endian of the system */
+ litteEndianCubeBuffer: Buffer,
+
+ kernel: Kernel,
+ sampling: Sampling[],
+ dataByteOffset: number,
+ totalByteSize: number,
+
+ progress: Progress
+}
+
+export function createHeader(ctx: Context): DataFormat.Header {
+ const header = ctx.channels[0].header;
+ const grid = header.grid;
+
+ function normalize(data: number[]) {
+ return [data[0] / grid[0], data[1] / grid[1], data[2] / grid[2]];
+ }
+
+ return {
+ formatVersion: FORMAT_VERSION,
+ valueType: CCP4.getValueType(header),
+ blockSize: ctx.blockSize,
+ axisOrder: header.axisOrder,
+ origin: normalize(header.origin),
+ dimensions: normalize(header.extent),
+ spacegroup: { number: header.spacegroupNumber, size: header.cellSize, angles: header.cellAngles, isPeriodic: ctx.isPeriodic },
+ channels: ctx.channels.map(c => c.header.name),
+ sampling: ctx.sampling.map(s => {
+ const N = s.sampleCount[0] * s.sampleCount[1] * s.sampleCount[2];
+ const valuesInfo = [];
+ for (const { sum, sqSum, min, max } of s.valuesInfo) {
+ const mean = sum / N;
+ const sigma = Math.sqrt(Math.max(0, sqSum / N - mean * mean));
+ valuesInfo.push({ mean, sigma, min, max });
+ }
+ return {
+ byteOffset: s.byteOffset,
+ rate: s.rate,
+ valuesInfo,
+ sampleCount: s.sampleCount,
+ }
+ })
+ };
+}
+
+export function samplingBlockCount(sampling: Sampling, blockSize: number) {
+ return sampling.sampleCount.map(c => Math.ceil(c / blockSize)).reduce((c, v) => c * v, 1);
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/downsampling.ts b/src/servers/volume/pack/downsampling.ts
new file mode 100644
index 000000000..5541b8a9a
--- /dev/null
+++ b/src/servers/volume/pack/downsampling.ts
@@ -0,0 +1,175 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Data from './data-model'
+import * as DataFormat from '../common/data-format'
+
+/**
+ * Downsamples each slice of input data and checks if there is enough data to perform
+ * higher rate downsampling.
+ */
+export function downsampleLayer(ctx: Data.Context) {
+ for (let i = 0, _ii = ctx.sampling.length - 1; i < _ii; i++) {
+ const s = ctx.sampling[i];
+ downsampleSlice(ctx, s);
+ if (canDownsampleBuffer(s, false)) {
+ downsampleBuffer(ctx.kernel, s, ctx.sampling[i + 1], ctx.blockSize);
+ } else {
+ break;
+ }
+ }
+}
+
+/**
+ * When the "native" (rate = 1) sampling is finished, there might still
+ * be some data left to be processed for the higher rate samplings.
+ */
+export function finalize(ctx: Data.Context) {
+ for (let i = 0, _ii = ctx.sampling.length - 1; i < _ii; i++) {
+ const s = ctx.sampling[i];
+ // skip downsampling the 1st slice because that is guaranteed to be done in "downsampleLayer"
+ if (i > 0) downsampleSlice(ctx, s);
+ // this is different from downsample layer in that it does not need 2 extra slices but just 1 is enough.
+ if (canDownsampleBuffer(s, true)) {
+ downsampleBuffer(ctx.kernel, s, ctx.sampling[i + 1], ctx.blockSize);
+ } else {
+ break;
+ }
+ }
+}
+
+/**
+ * The functions downsampleH and downsampleHK both essentially do the
+ * same thing: downsample along H (1st axis in axis order) and K (2nd axis in axis order) axes respectively.
+ *
+ * The reason there are two copies of almost the same code is performance:
+ * Both functions use a different memory layout to improve cache coherency
+ * - downsampleU uses the H axis as the fastest moving one
+ * - downsampleUV uses the K axis as the fastest moving one
+ */
+
+
+function conv(w: number, c: number[], src: DataFormat.ValueArray, b: number, i0: number, i1: number, i2: number, i3: number, i4: number) {
+ return w * (c[0] * src[b + i0] + c[1] * src[b + i1] + c[2] * src[b + i2] + c[3] * src[b + i3] + c[4] * src[b + i4]);
+}
+
+/**
+ * Map from L-th slice in src to an array of dimensions (srcDims[1], (srcDims[0] / 2), 1),
+ * flipping the 1st and 2nd axis in the process to optimize cache coherency for downsampleUV call
+ * (i.e. use (K, H, L) axis order).
+ */
+function downsampleH(kernel: Data.Kernel, srcDims: number[], src: DataFormat.ValueArray, srcLOffset: number, buffer: Data.DownsamplingBuffer) {
+ const target = buffer.downsampleH;
+ const sizeH = srcDims[0], sizeK = srcDims[1], srcBaseOffset = srcLOffset * sizeH * sizeK;
+ const targetH = Math.floor((sizeH + 1) / 2);
+ const isEven = sizeH % 2 === 0;
+ const w = 1.0 / kernel.coefficientSum;
+ const c = kernel.coefficients;
+
+ for (let k = 0; k < sizeK; k++) {
+ let srcOffset = srcBaseOffset + k * sizeH;
+ let targetOffset = k;
+ target[targetOffset] = conv(w, c, src, srcOffset, 0, 0, 0, 1, 2);
+ for (let h = 1; h < targetH - 1; h++) {
+ srcOffset += 2;
+ targetOffset += sizeK;
+ target[targetOffset] = conv(w, c, src, srcOffset, -2, -1, 0, 1, 2);
+ }
+ srcOffset += 2;
+ targetOffset += sizeK;
+ if (isEven) target[targetOffset] = conv(w, c, src, srcOffset, -2, -1, 0, 1, 1);
+ else target[targetOffset] = conv(w, c, src, srcOffset, -2, -1, 0, 0, 0);
+ }
+}
+
+/**
+ * Downsample first axis in the slice present in buffer.downsampleH
+ * The result is written into the "cyclical" downsampleHk buffer
+ * in the (L, H, K) axis order.
+ */
+function downsampleHK(kernel: Data.Kernel, dimsX: number[], buffer: Data.DownsamplingBuffer) {
+ const { downsampleH: src, downsampleHK: target, slicesWritten } = buffer;
+
+ const kernelSize = kernel.size;
+ const sizeH = dimsX[0], sizeK = dimsX[1];
+ const targetH = Math.floor((sizeH + 1) / 2);
+ const isEven = sizeH % 2 === 0;
+ const targetSliceSize = kernelSize * sizeK;
+ const targetBaseOffset = slicesWritten % kernelSize;
+ const w = 1.0 / kernel.coefficientSum;
+ const c = kernel.coefficients;
+
+ for (let k = 0; k < sizeK; k++) {
+ let sourceOffset = k * sizeH;
+ let targetOffset = targetBaseOffset + k * kernelSize;
+ target[targetOffset] = conv(w, c, src, sourceOffset, 0, 0, 0, 1, 2);
+ for (let h = 1; h < targetH - 1; h++) {
+ sourceOffset += 2; targetOffset += targetSliceSize;
+ target[targetOffset] = conv(w, c, src, sourceOffset, -2, -1, 0, 1, 2);
+ }
+ sourceOffset += 2; targetOffset += targetSliceSize;
+ if (isEven) target[targetOffset] = conv(w, c, src, sourceOffset, -2, -1, 0, 1, 1);
+ else target[targetOffset] = conv(w, c, src, sourceOffset, -2, -1, 0, 0, 0);
+ }
+ buffer.slicesWritten++;
+}
+
+/** Calls downsampleH and downsampleHk for each input channel separately. */
+function downsampleSlice(ctx: Data.Context, sampling: Data.Sampling) {
+ const dimsU = [sampling.sampleCount[1], Math.floor((sampling.sampleCount[0] + 1) / 2)]
+ for (let i = 0, _ii = sampling.blocks.values.length; i < _ii; i++) {
+ downsampleH(ctx.kernel, sampling.sampleCount, sampling.blocks.values[i], sampling.blocks.slicesWritten - 1, sampling.downsampling![i]);
+ downsampleHK(ctx.kernel, dimsU, sampling.downsampling![i]);
+ }
+}
+
+/** Determine if a buffer has enough data to be downsampled */
+function canDownsampleBuffer(source: Data.Sampling, finishing: boolean): boolean {
+ const buffer = source.downsampling![0];
+ const delta = buffer.slicesWritten - buffer.startSliceIndex;
+ return (finishing && delta > 0) || (delta > 2 && (delta - 3) % 2 === 0);
+}
+
+/** Downsample data in the buffer */
+function downsampleBuffer(kernel: Data.Kernel, source: Data.Sampling, target: Data.Sampling, blockSize: number) {
+ const downsampling = source.downsampling!;
+ const { slicesWritten, startSliceIndex } = downsampling[0];
+ const sizeH = target.sampleCount[0], sizeK = target.sampleCount[1], sizeHK = sizeH * sizeK;
+
+ const kernelSize = kernel.size;
+ const w = 1.0 / kernel.coefficientSum;
+ const c = kernel.coefficients;
+
+ // Indices to the 1st dimeninsion in the cyclic buffer.
+ const i0 = Math.max(0, startSliceIndex - 2) % kernelSize;
+ const i1 = Math.max(0, startSliceIndex - 1) % kernelSize;
+ const i2 = startSliceIndex % kernelSize;
+ const i3 = Math.min(slicesWritten, startSliceIndex + 1) % kernelSize;
+ const i4 = Math.min(slicesWritten, startSliceIndex + 2) % kernelSize;
+
+ const channelCount = downsampling.length;
+ const valuesBaseOffset = target.blocks.slicesWritten * sizeHK;
+
+ for (let channelIndex = 0; channelIndex < channelCount; channelIndex++) {
+ const src = downsampling[channelIndex].downsampleHK;
+ const values = target.blocks.values[channelIndex];
+
+ for (let k = 0; k < sizeK; k++) {
+ const valuesOffset = valuesBaseOffset + k * sizeH;
+ for (let h = 0; h < sizeH; h++) {
+ const sO = kernelSize * h + kernelSize * k * sizeH;
+ const s = conv(w, c, src, sO, i0, i1, i2, i3, i4);
+ values[valuesOffset + h] = s;
+ }
+ }
+ // we have "consume" two layers of the buffer.
+ downsampling[channelIndex].startSliceIndex += 2;
+ }
+
+ target.blocks.slicesWritten++;
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/main.ts b/src/servers/volume/pack/main.ts
new file mode 100644
index 000000000..116be4bb1
--- /dev/null
+++ b/src/servers/volume/pack/main.ts
@@ -0,0 +1,133 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as CCP4 from './ccp4'
+import * as File from '../common/file'
+import * as Data from './data-model'
+import * as Sampling from './sampling'
+import * as DataFormat from '../common/data-format'
+import * as fs from 'fs'
+
+export default async function pack(input: { name: string, filename: string }[], blockSize: number, isPeriodic: boolean, outputFilename: string) {
+ try {
+ await create(outputFilename, input, blockSize, isPeriodic);
+ } catch (e) {
+ console.error('[Error] ' + e);
+ }
+}
+
+function getTime() {
+ let t = process.hrtime();
+ return t[0] * 1000 + t[1] / 1000000;
+}
+
+function updateAllocationProgress(progress: Data.Progress, progressDone: number) {
+ let old = (100 * progress.current / progress.max).toFixed(0);
+ progress.current += progressDone;
+ let $new = (100 * progress.current / progress.max).toFixed(0);
+ if (old !== $new) {
+ process.stdout.write(`\rAllocating... ${$new}%`);
+ }
+}
+
+/**
+ * Pre allocate the disk space to be able to do "random" writes into the entire file.
+ */
+async function allocateFile(ctx: Data.Context) {
+ const { totalByteSize, file } = ctx;
+ const buffer = new Buffer(Math.min(totalByteSize, 8 * 1024 * 1024));
+ const progress: Data.Progress = { current: 0, max: Math.ceil(totalByteSize / buffer.byteLength) };
+ let written = 0;
+ while (written < totalByteSize) {
+ written += fs.writeSync(file, buffer, 0, Math.min(totalByteSize - written, buffer.byteLength));
+ updateAllocationProgress(progress, 1);
+ }
+}
+
+function determineBlockSize(data: CCP4.Data, blockSize: number) {
+ const { extent } = data.header;
+ const maxLayerSize = 1024 * 1024 * 1024;
+ const valueCount = extent[0] * extent[1];
+ if (valueCount * blockSize <= maxLayerSize) return blockSize;
+
+ while (blockSize > 0) {
+ blockSize -= 4;
+ if (valueCount * blockSize <= maxLayerSize) return blockSize;
+ }
+
+ throw new Error('Could not determine a valid block size.');
+}
+
+async function writeHeader(ctx: Data.Context) {
+ const header = DataFormat.encodeHeader(Data.createHeader(ctx));
+ await File.writeInt(ctx.file, header.byteLength, 0);
+ await File.writeBuffer(ctx.file, 4, header);
+}
+
+async function create(filename: string, sourceDensities: { name: string, filename: string }[], sourceBlockSize: number, isPeriodic: boolean) {
+ const startedTime = getTime();
+
+ if (sourceBlockSize % 4 !== 0 || sourceBlockSize < 4) {
+ throw Error('Block size must be a positive number divisible by 4.');
+ }
+
+ if (!sourceDensities.length) {
+ throw Error('Specify at least one source density.');
+ }
+
+ process.stdout.write('Initializing... ');
+ const files: number[] = [];
+ try {
+ // Step 1a: Read the CCP4 headers
+ const channels: CCP4.Data[] = [];
+ for (const s of sourceDensities) channels.push(await CCP4.open(s.name, s.filename));
+ // Step 1b: Check if the CCP4 headers are compatible.
+ const isOk = channels.reduce((ok, s) => ok && CCP4.compareHeaders(channels[0].header, s.header), true);
+ if (!isOk) {
+ throw new Error('Input file headers are not compatible (different grid, etc.).');
+ }
+ const blockSize = determineBlockSize(channels[0], sourceBlockSize);
+ for (const ch of channels) CCP4.assignSliceBuffer(ch, blockSize);
+
+ // Step 1c: Create data context.
+ const context = await Sampling.createContext(filename, channels, blockSize, isPeriodic);
+ for (const s of channels) files.push(s.file);
+ files.push(context.file);
+ process.stdout.write(' done.\n');
+
+ console.log(`Block size: ${blockSize}`);
+
+ // Step 2: Allocate disk space.
+ process.stdout.write('Allocating... 0%');
+ await allocateFile(context);
+ process.stdout.write('\rAllocating... done.\n');
+
+ // Step 3: Process and write the data
+ process.stdout.write('Writing data... 0%');
+ await Sampling.processData(context);
+ process.stdout.write('\rWriting data... done.\n');
+
+ // Step 4: Write the header at the start of the file.
+ // The header is written last because the sigma/min/max values are computed
+ // during step 3.
+ process.stdout.write('Writing header... ');
+ await writeHeader(context);
+ process.stdout.write('done.\n');
+
+ // Step 5: Report the time, d'ph.
+ const time = getTime() - startedTime;
+ console.log(`[Done] ${time.toFixed(0)}ms.`);
+ } finally {
+ for (let f of files) File.close(f);
+
+ // const ff = await File.openRead(filename);
+ // const hh = await DataFormat.readHeader(ff);
+ // File.close(ff);
+ // console.log(hh.header);
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/sampling.ts b/src/servers/volume/pack/sampling.ts
new file mode 100644
index 000000000..e193fb218
--- /dev/null
+++ b/src/servers/volume/pack/sampling.ts
@@ -0,0 +1,213 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as CCP4 from './ccp4'
+import * as Data from './data-model'
+import * as File from '../common/file'
+import * as Downsampling from './downsampling'
+import * as Writer from './writer'
+import * as DataFormat from '../common/data-format'
+
+export async function createContext(filename: string, channels: CCP4.Data[], blockSize: number, isPeriodic: boolean): Promise<Data.Context> {
+ const header = channels[0].header;
+ const samplingCounts = getSamplingCounts(channels[0].header.extent, blockSize);
+ const valueType = CCP4.getValueType(header);
+ const cubeBuffer = new Buffer(new ArrayBuffer(channels.length * blockSize * blockSize * blockSize * DataFormat.getValueByteSize(valueType)));
+
+ const litteEndianCubeBuffer = File.IsNativeEndianLittle
+ ? cubeBuffer
+ : new Buffer(new ArrayBuffer(channels.length * blockSize * blockSize * blockSize * DataFormat.getValueByteSize(valueType)));
+
+ // The data can be periodic iff the extent is the same as the grid and origin is 0.
+ if (header.grid.some((v, i) => v !== header.extent[i]) || header.origin.some(v => v !== 0)) {
+ isPeriodic = false;
+ }
+
+ const ctx: Data.Context = {
+ file: await File.createFile(filename),
+ isPeriodic,
+ channels,
+ valueType,
+ blockSize,
+ cubeBuffer,
+ litteEndianCubeBuffer,
+ kernel: { size: 5, coefficients: [1, 4, 6, 4, 1], coefficientSum: 16 },
+ sampling: samplingCounts.map((__, i) => createSampling(i, valueType, channels.length, samplingCounts, blockSize)),
+ dataByteOffset: 0,
+ totalByteSize: 0,
+ progress: { current: 0, max: 0 }
+ };
+
+
+ let byteOffset = 0;
+ for (const s of ctx.sampling) {
+ // Max progress = total number of blocks that need to be written.
+ ctx.progress.max += Data.samplingBlockCount(s, blockSize);
+ s.byteOffset = byteOffset;
+ byteOffset += s.byteSize;
+ }
+
+ ctx.dataByteOffset = 4 + DataFormat.encodeHeader(Data.createHeader(ctx)).byteLength;
+ ctx.totalByteSize = ctx.dataByteOffset + byteOffset;
+
+ return ctx;
+}
+
+export async function processData(ctx: Data.Context) {
+ const channel = ctx.channels[0];
+ while (!channel.slices.isFinished) {
+ for (const src of ctx.channels) {
+ await CCP4.readSlices(src);
+ }
+ await processSlices(ctx);
+ }
+}
+
+/** Determine the suitable sampling rates for the input data */
+function getSamplingCounts(baseSampleCount: number[], blockSize: number) {
+ const ret = [baseSampleCount];
+ let prev = baseSampleCount;
+ let hasSingleBoxSampling = false;
+ while (true) {
+ let next = [0, 0, 0];
+ let max = 0;
+ for (let i = 0; i < 3; i++) {
+ const s = Math.floor((prev[i] + 1) / 2);
+ if (s < 2) return ret;
+ if (s > max) max = s;
+ next[i] = s;
+ }
+ // no point in downsampling below the block size.
+ if (max < blockSize) {
+ if (hasSingleBoxSampling) return ret;
+ hasSingleBoxSampling = true;
+ }
+ ret.push(next);
+ prev = next;
+ }
+}
+
+function createBlockBuffer(sampleCount: number[], blockSize: number, valueType: DataFormat.ValueType, numChannels: number): Data.BlockBuffer {
+ const values = [];
+ for (let i = 0; i < numChannels; i++) values[i] = DataFormat.createValueArray(valueType, sampleCount[0] * sampleCount[1] * blockSize);
+ return {
+ values,
+ buffers: values.map(xs => new Buffer(xs.buffer)),
+ slicesWritten: 0
+ };
+}
+
+function createDownsamplingBuffer(valueType: DataFormat.ValueType, sourceSampleCount: number[], targetSampleCount: number[], numChannels: number): Data.DownsamplingBuffer[] {
+ const ret = [];
+ for (let i = 0; i < numChannels; i++) {
+ ret[ret.length] = {
+ downsampleH: DataFormat.createValueArray(valueType, sourceSampleCount[1] * targetSampleCount[0]),
+ downsampleHK: DataFormat.createValueArray(valueType, 5 * targetSampleCount[0] * targetSampleCount[1]),
+ slicesWritten: 0,
+ startSliceIndex: 0
+ }
+ }
+ return ret;
+}
+
+function createSampling(index: number, valueType: DataFormat.ValueType, numChannels: number, sampleCounts: number[][], blockSize: number): Data.Sampling {
+ const sampleCount = sampleCounts[index];
+ const valuesInfo: Data.ValuesInfo[] = [];
+ for (let i = 0; i < numChannels; i++) {
+ valuesInfo[valuesInfo.length] = {
+ sum: 0.0,
+ sqSum: 0.0,
+ max: Number.NEGATIVE_INFINITY,
+ min: Number.POSITIVE_INFINITY
+ }
+ }
+ return {
+ rate: 1 << index,
+ sampleCount,
+ blocks: createBlockBuffer(sampleCount, blockSize, valueType, numChannels),
+ valuesInfo,
+ downsampling: index < sampleCounts.length - 1 ? createDownsamplingBuffer(valueType, sampleCount, sampleCounts[index + 1], numChannels) : void 0,
+
+ byteOffset: 0,
+ byteSize: numChannels * sampleCount[0] * sampleCount[1] * sampleCount[2] * DataFormat.getValueByteSize(valueType),
+ writeByteOffset: 0
+ }
+}
+
+function copyLayer(ctx: Data.Context, sliceIndex: number) {
+ const { channels } = ctx;
+ const { blocks, sampleCount } = ctx.sampling[0];
+
+ const size = sampleCount[0] * sampleCount[1];
+ const srcOffset = sliceIndex * size;
+ const targetOffset = blocks.slicesWritten * size;
+
+ for (let channelIndex = 0; channelIndex < channels.length; channelIndex++) {
+ const src = channels[channelIndex].slices.values;
+ const target = blocks.values[channelIndex];
+ for (let i = 0; i < size; i++) {
+ const v = src[srcOffset + i];
+ target[targetOffset + i] = v;
+ }
+ }
+
+ blocks.slicesWritten++;
+}
+
+function updateValuesInfo(sampling: Data.Sampling) {
+ const { blocks, sampleCount } = sampling;
+ const size = blocks.slicesWritten * sampleCount[0] * sampleCount[1];
+
+ for (let channelIndex = 0; channelIndex < blocks.values.length; channelIndex++) {
+ const values = blocks.values[channelIndex];
+ const valuesInfo = sampling.valuesInfo[channelIndex];
+ let { sum, sqSum, max, min } = valuesInfo;
+ for (let i = 0; i < size; i++) {
+ const v = values[i];
+ sum += v;
+ sqSum += v * v;
+ if (v > max) max = v;
+ else if (v < min) min = v;
+ }
+ valuesInfo.sum = sum;
+ valuesInfo.sqSum = sqSum;
+ valuesInfo.max = max;
+ valuesInfo.min = min;
+ }
+}
+
+function shouldSamplingBeWritten(sampling: Data.Sampling, blockSize: number, isDataFinished: boolean) {
+ if (isDataFinished) return sampling.blocks.slicesWritten > 0;
+ return sampling.blocks.slicesWritten >= blockSize;
+}
+
+async function writeBlocks(ctx: Data.Context, isDataFinished: boolean) {
+ for (const s of ctx.sampling) {
+ if (shouldSamplingBeWritten(s, ctx.blockSize, isDataFinished)) {
+ updateValuesInfo(s);
+ await Writer.writeBlockLayer(ctx, s);
+ }
+ }
+}
+
+async function processSlices(ctx: Data.Context) {
+ const channel = ctx.channels[0];
+ const sliceCount = channel.slices.sliceCount;
+ for (let i = 0; i < sliceCount; i++) {
+ copyLayer(ctx, i);
+ Downsampling.downsampleLayer(ctx);
+
+ await writeBlocks(ctx, false);
+
+ const isDataFinished = i === sliceCount - 1 && channel.slices.isFinished;
+ if (isDataFinished) {
+ Downsampling.finalize(ctx);
+ await writeBlocks(ctx, true);
+ }
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/pack/version.ts b/src/servers/volume/pack/version.ts
new file mode 100644
index 000000000..1cf1a6adb
--- /dev/null
+++ b/src/servers/volume/pack/version.ts
@@ -0,0 +1 @@
+export default '0.9.2'
\ No newline at end of file
diff --git a/src/servers/volume/pack/writer.ts b/src/servers/volume/pack/writer.ts
new file mode 100644
index 000000000..6cf357df3
--- /dev/null
+++ b/src/servers/volume/pack/writer.ts
@@ -0,0 +1,66 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Data from './data-model'
+import * as File from '../common/file'
+import * as DataFormat from '../common/data-format'
+
+/** Converts a layer to blocks and writes them to the output file. */
+export async function writeBlockLayer(ctx: Data.Context, sampling: Data.Sampling) {
+ const nU = Math.ceil(sampling.sampleCount[0] / ctx.blockSize);
+ const nV = Math.ceil(sampling.sampleCount[1] / ctx.blockSize);
+ const startOffset = ctx.dataByteOffset + sampling.byteOffset;
+
+ for (let v = 0; v < nV; v++) {
+ for (let u = 0; u < nU; u++) {
+ const size = fillCubeBuffer(ctx, sampling, u, v);
+ await File.writeBuffer(ctx.file, startOffset + sampling.writeByteOffset, ctx.litteEndianCubeBuffer, size);
+ sampling.writeByteOffset += size;
+ updateProgress(ctx.progress, 1);
+ }
+ }
+ sampling.blocks.slicesWritten = 0;
+}
+
+/** Fill a cube at position (u,v) with values from each of the channel */
+function fillCubeBuffer(ctx: Data.Context, sampling: Data.Sampling, u: number, v: number): number {
+ const { blockSize, cubeBuffer } = ctx;
+ const { sampleCount } = sampling;
+ const { buffers, slicesWritten } = sampling.blocks;
+ const elementSize = DataFormat.getValueByteSize(ctx.valueType);
+ const sizeH = sampleCount[0], sizeHK = sampleCount[0] * sampleCount[1];
+ const offsetH = u * blockSize,
+ offsetK = v * blockSize;
+ const copyH = Math.min(blockSize, sampleCount[0] - offsetH) * elementSize,
+ maxK = offsetK + Math.min(blockSize, sampleCount[1] - offsetK),
+ maxL = slicesWritten;
+
+ let writeOffset = 0;
+ for (const src of buffers) {
+ for (let l = 0; l < maxL; l++) {
+ for (let k = offsetK; k < maxK; k++) {
+ // copying the bytes direct is faster than using buffer.write* functions.
+ const start = (l * sizeHK + k * sizeH + offsetH) * elementSize;
+ src.copy(cubeBuffer, writeOffset, start, start + copyH);
+ writeOffset += copyH;
+ }
+ }
+ }
+ // flip the byte order if needed.
+ File.ensureLittleEndian(ctx.cubeBuffer, ctx.litteEndianCubeBuffer, writeOffset, elementSize, 0);
+ return writeOffset;
+}
+
+function updateProgress(progress: Data.Progress, progressDone: number) {
+ let old = (100 * progress.current / progress.max).toFixed(0);
+ progress.current += progressDone;
+ let $new = (100 * progress.current / progress.max).toFixed(0);
+ if (old !== $new) {
+ process.stdout.write(`\rWriting data... ${$new}%`);
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server-config.ts b/src/servers/volume/server-config.ts
new file mode 100644
index 000000000..8a69aaed9
--- /dev/null
+++ b/src/servers/volume/server-config.ts
@@ -0,0 +1,77 @@
+
+const Config = {
+ limits: {
+ /**
+ * Maximum number of blocks that could be read in 1 query.
+ * This is somewhat tied to the maxOutputSizeInVoxelCountByPrecisionLevel
+ * in that the <maximum number of voxel> = maxRequestBlockCount * <block size>^3.
+ * The default block size is 96 which corresponds to 28,311,552 voxels with 32 max blocks.
+ */
+ maxRequestBlockCount: 32,
+
+ /**
+ * The maximum fractional volume of the query box (to prevent queries that are too big).
+ */
+ maxFractionalBoxVolume: 1024,
+
+ /**
+ * What is the (approximate) maximum desired size in voxel count by precision level
+ * Rule of thumb: <response gzipped size> \in [<voxel count> / 8, <voxel count> / 4];
+ *
+ * The maximum number of voxels is tied to maxRequestBlockCount.
+ */
+ maxOutputSizeInVoxelCountByPrecisionLevel: [
+ 0.5 * 1024 * 1024, // ~ 80*80*80
+ 1 * 1024 * 1024,
+ 2 * 1024 * 1024,
+ 4 * 1024 * 1024,
+ 8 * 1024 * 1024,
+ 16 * 1024 * 1024, // ~ 256*256*256
+ 24 * 1024 * 1024
+ ]
+ },
+
+ /**
+ * Specify the prefix of the API, i.e.
+ * <host>/<apiPrefix>/<API queries>
+ */
+ apiPrefix: '/VolumeServer',
+
+ /**
+ * If not specified otherwise by the 'port' environment variable, use this port.
+ */
+ defaultPort: 1337,
+
+ /**
+ * Node (V8) sometimes exhibits GC related issues that significantly slow down the execution
+ * (https://github.com/nodejs/node/issues/8670).
+ *
+ * Therefore an option is provided that automatically shuts down the server.
+ * For this to work, the server must be run using a deamon (i.e. forever.js on Linux
+ * or IISnode on Windows) so that the server is automatically restarted when the shutdown happens.
+ */
+ shutdownParams: {
+ // 0 for off, server will shut down after this amount of minutes.
+ timeoutMinutes: 24 * 60 /* a day */,
+ // modifies the shutdown timer by +/- timeoutVarianceMinutes (to avoid multiple instances shutting at the same time)
+ timeoutVarianceMinutes: 60
+ },
+
+ /**
+ * Maps a request identifier to a filename.
+ *
+ * @param source
+ * Source of the data.
+ * @param id
+ * Id provided in the request. For xray, PDB id, for emd, EMDB id number.
+ */
+ mapFile(source: string, id: string) {
+ switch (source.toLowerCase()) {
+ case 'x-ray': return `g:/test/mdb/xray-${id.toLowerCase()}.mdb`;
+ case 'emd': return `g:/test/mdb/${id.toLowerCase()}.mdb`;
+ default: return void 0;
+ }
+ }
+}
+
+export default Config;
\ No newline at end of file
diff --git a/src/servers/volume/server.ts b/src/servers/volume/server.ts
new file mode 100644
index 000000000..7fbb29eff
--- /dev/null
+++ b/src/servers/volume/server.ts
@@ -0,0 +1,61 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as express from 'express'
+import * as compression from 'compression'
+
+import init from './server/web-api'
+import VERSION from './server/version'
+import ServerConfig from './server-config'
+import * as Logger from './server/utils/logger'
+import { State } from './server/state'
+
+function setupShutdown() {
+ if (ServerConfig.shutdownParams.timeoutVarianceMinutes > ServerConfig.shutdownParams.timeoutMinutes) {
+ Logger.logPlain('Server', 'Shutdown timeout variance is greater than the timer itself, ignoring.');
+ } else {
+ let tVar = 0;
+ if (ServerConfig.shutdownParams.timeoutVarianceMinutes > 0) {
+ tVar = 2 * (Math.random() - 0.5) * ServerConfig.shutdownParams.timeoutVarianceMinutes;
+ }
+ let tMs = (ServerConfig.shutdownParams.timeoutMinutes + tVar) * 60 * 1000;
+
+ console.log(`----------------------------------------------------------------------------`);
+ console.log(` The server will shut down in ${Logger.formatTime(tMs)} to prevent slow performance.`);
+ console.log(` Please make sure a daemon is running that will automatically restart it.`);
+ console.log(`----------------------------------------------------------------------------`);
+ console.log();
+
+ setTimeout(() => {
+ if (State.pendingQueries > 0) {
+ State.shutdownOnZeroPending = true;
+ } else {
+ Logger.logPlain('Server', `Shut down due to timeout.`);
+ process.exit(0);
+ }
+ }, tMs);
+ }
+}
+
+
+let port = process.env.port || ServerConfig.defaultPort;
+
+let app = express();
+app.use(compression({ level: 6, memLevel: 9, chunkSize: 16 * 16384, filter: () => true }));
+init(app);
+
+app.listen(port);
+
+console.log(`VolumeServer ${VERSION}, (c) 2016 - now, David Sehnal`);
+console.log(``);
+console.log(`The server is running on port ${port}.`);
+console.log(``);
+
+if (ServerConfig.shutdownParams && ServerConfig.shutdownParams.timeoutMinutes > 0) {
+ setupShutdown();
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/algebra/box.ts b/src/servers/volume/server/algebra/box.ts
new file mode 100644
index 000000000..876406e9e
--- /dev/null
+++ b/src/servers/volume/server/algebra/box.ts
@@ -0,0 +1,131 @@
+/*
+ * Copyright (c) 2016 - now, David Sehnal, licensed under Apache 2.0, See LICENSE file for more info.
+ */
+
+import * as Coords from './coordinate'
+import { SpacegroupCell } from 'mol-math/geometry';
+
+export interface Box<C extends Coords.Coord<Coords.Space>> { a: C, b: C }
+
+export interface Cartesian extends Box<Coords.Cartesian> { }
+export interface Fractional extends Box<Coords.Fractional> { }
+export interface Grid<K> extends Box<Coords.Grid<K>> { }
+
+///////////////////////////////////////////
+// CONVERSIONS
+///////////////////////////////////////////
+
+export function cartesianToFractional(box: Cartesian, spacegroup: SpacegroupCell): Fractional {
+ const { a: l, b: r } = box;
+ const corners = [
+ [l[0], l[1], l[2]],
+ [r[0], l[1], l[2]],
+ [l[0], r[1], l[2]],
+ [l[0], l[1], r[2]],
+ [r[0], r[1], l[2]],
+ [r[0], l[1], r[2]],
+ [l[0], r[1], r[2]],
+ [r[0], r[1], r[2]],
+ ].map(c => Coords.cartesianToFractional(Coords.cartesian(c[0], c[1], c[2]), spacegroup));
+ return bounding(corners);
+}
+
+export function fractionalToGrid<K>(box: Fractional, domain: Coords.GridDomain<K>): Grid<K> {
+ return { a: Coords.fractionalToGrid(box.a, domain, 'bottom'), b: Coords.fractionalToGrid(box.b, domain, 'top') }
+}
+
+export function gridToFractional<K>(box: Grid<K>): Fractional {
+ return { a: Coords.gridToFractional(box.a), b: Coords.gridToFractional(box.b) }
+}
+
+export function fractionalBoxReorderAxes(box: Fractional, axisOrder: number[]) {
+ const { a, b } = box;
+ return {
+ a: Coords.withCoord(a, a[axisOrder[0]], a[axisOrder[1]], a[axisOrder[2]]),
+ b: Coords.withCoord(b, b[axisOrder[0]], b[axisOrder[1]], b[axisOrder[2]])
+ }
+}
+
+export function expandGridBox<K>(box: Grid<K>, by: number) {
+ const { a, b } = box;
+ return {
+ a: Coords.withCoord(a, a[0] - by, a[1] - by, a[2] - by),
+ b: Coords.withCoord(b, b[0] + by, b[1] + by, b[2] + by)
+ }
+}
+
+///////////////////////////////////////////
+// MISC
+///////////////////////////////////////////
+
+export function shift<C extends Coords.Coord<S>, S extends Coords.Space>(box: Box<C>, offset: C): Box<C> {
+ return { a: Coords.add(box.a, offset), b: Coords.add(box.b, offset) } as Box<C>;
+}
+
+export function clampGridToSamples<C extends Coords.Grid<K>, K>(box: Box<C>): Box<C> {
+ return { a: Coords.clampGridToSamples(box.a), b: Coords.clampGridToSamples(box.b) } as Box<C>;
+}
+
+export function fractionalToDomain<K>(box: Fractional, kind: K, delta: Coords.Fractional): Coords.GridDomain<K> {
+ const ds = Coords.fractional(box.b[0] - box.a[0], box.b[1] - box.a[1], box.b[2] - box.a[2]);
+ return Coords.domain(kind, {
+ delta,
+ origin: box.a,
+ dimensions: ds,
+ sampleCount: Coords.sampleCounts(ds, delta)
+ });
+}
+
+export function fractionalFromBlock(block: Coords.Grid<'Block'>): Fractional {
+ const { domain } = block;
+ const a = Coords.gridToFractional(block);
+ const b = Coords.add(a, domain.delta);
+ for (let i = 0; i < 3; i++) {
+ b[i] = Math.min(b[i], domain.origin[i] + domain.dimensions[i]);
+ }
+ return { a, b }
+}
+
+export function bounding<C extends Coords.Coord<Coords.Space>>(xs: C[]): Box<C> {
+ const a = Coords.clone(xs[0]);
+ const b = Coords.clone(xs[0]);
+
+ for (const x of xs) {
+ for (let i = 0; i < 3; i++) {
+ a[i] = Math.min(a[i], x[i]);
+ b[i] = Math.max(b[i], x[i]);
+ }
+ }
+ return { a, b }
+}
+
+export function areIntersecting<C extends Coords.Coord<S>, S extends Coords.Space>(box1: Box<C>, box2: Box<C>) {
+ for (let i = 0; i < 3; i++) {
+ const x = box1.a[i], y = box1.b[i];
+ const u = box2.a[i], v = box2.b[i];
+ if (x > v || y < u) return false;
+ }
+ return true;
+}
+
+export function intersect<C extends Coords.Coord<S>, S extends Coords.Space>(box1: Box<C>, box2: Box<C>): Box<C> | undefined {
+ let a = Coords.clone(box1.a);
+ let b = Coords.clone(box1.a);
+
+ for (let i = 0; i < 3; i++) {
+ const x = box1.a[i], y = box1.b[i];
+ const u = box2.a[i], v = box2.b[i];
+ if (x > v || y < u) return void 0;
+ a[i] = Math.max(x, u);
+ b[i] = Math.min(y, v);
+ }
+ return { a, b };
+}
+
+export function dimensions<C extends Coords.Coord<S>, S extends Coords.Space>(box: Box<C>): number[] {
+ return [box.b[0] - box.a[0], box.b[1] - box.a[1], box.b[2] - box.a[2]];
+}
+
+export function volume<C extends Coords.Coord<S>, S extends Coords.Space>(box: Box<C>) {
+ return (box.b[0] - box.a[0]) * (box.b[1] - box.a[1]) * (box.b[2] - box.a[2]);
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/algebra/coordinate.ts b/src/servers/volume/server/algebra/coordinate.ts
new file mode 100644
index 000000000..cd5cfc0fc
--- /dev/null
+++ b/src/servers/volume/server/algebra/coordinate.ts
@@ -0,0 +1,166 @@
+/*
+ * Copyright (c) 2016 - now, David Sehnal, licensed under Apache 2.0, See LICENSE file for more info.
+ */
+
+import { Mat4, Vec3 } from 'mol-math/linear-algebra'
+import { SpacegroupCell } from 'mol-math/geometry'
+
+/** Information about a region sampled in fractional coordinates */
+export interface GridInfo {
+ /** Origin in fractional coords. */
+ origin: Fractional,
+ /** Box dimensions in fractional coords. */
+ dimensions: Fractional,
+ /** Grid delta in fractional coordinates along each axis (in axis order) */
+ delta: Fractional,
+ /** Sample count of the grid box */
+ sampleCount: number[]
+}
+
+/**
+ * Grid domain with the supplied info and "kind".
+ * The "kind" is used so that the TypeScript compiler
+ * can distinguish between different types of grids,
+ * e.g. GridDomain<'Data'>, GridDomain<'Query'>, GridDomain<'Block'>, etc.
+ */
+export interface GridDomain<K> extends GridInfo { kind: K, sampleVolume: number }
+
+export const enum Space { Cartesian, Fractional, Grid }
+export interface Coord<S extends Space> { kind: S, '0': number, '1': number, '2': number, [index: number]: number }
+export interface Cartesian extends Coord<Space.Cartesian> { }
+export interface Fractional extends Coord<Space.Fractional> { }
+export interface Grid<K> extends Coord<Space.Grid> { domain: GridDomain<K> }
+
+///////////////////////////////////////////
+// CONSTRUCTORS
+///////////////////////////////////////////
+
+export function domain<K>(kind: K, info: GridInfo): GridDomain<K> {
+ const sc = info.sampleCount;
+ return {
+ kind,
+ delta: info.delta,
+ dimensions: info.dimensions,
+ origin: info.origin,
+ sampleCount: info.sampleCount,
+ sampleVolume: sc[0] * sc[1] * sc[2]
+ };
+}
+
+export function cartesian(x: number, y: number, z: number): Cartesian {
+ return { 0: x, 1: y, 2: z, kind: Space.Cartesian };
+}
+
+export function fractional(x: number, y: number, z: number): Fractional {
+ return { 0: x, 1: y, 2: z, kind: Space.Fractional };
+}
+
+export function grid<K>(domain: GridDomain<K>, x: number, y: number, z: number): Grid<K> {
+ return { 0: x, 1: y, 2: z, kind: Space.Grid, domain };
+}
+
+export function withCoord<C extends (Coord<Space> | Grid<any>)>(a: C, x: number, y: number, z: number): C {
+ switch (a.kind) {
+ case Space.Cartesian: return cartesian(x, y, z) as C;
+ case Space.Fractional: return fractional(x, y, z) as C;
+ case Space.Grid: return grid((a as Grid<any>).domain, x, y, z) as C;
+ }
+}
+
+export function clone<C extends (Coord<Space> | Grid<any>)>(a: C): C {
+ return withCoord(a, a[0], a[1], a[2]);
+}
+
+///////////////////////////////////////////
+// CONVERSIONS
+///////////////////////////////////////////
+
+export function cartesianToFractional(a: Cartesian, spacegroup: SpacegroupCell): Fractional {
+ const coord = Helpers.transform(a, spacegroup.toFractional);
+ return fractional(coord[0], coord[1], coord[2]);
+}
+
+export function fractionalToGrid<K>(a: Fractional, domain: GridDomain<K>, snap: 'bottom' | 'top'): Grid<K> {
+ const { origin, delta } = domain;
+ const coord = grid(domain, 0.1, 0.1, 0.1);
+ for (let i = 0; i < 3; i++) {
+ coord[i] = Helpers.snap((a[i] - origin[i]) / delta[i], snap);
+ }
+ return coord;
+}
+
+export function gridToFractional<K>(a: Grid<K>): Fractional {
+ const { origin, delta } = a.domain;
+ const coord = fractional(0.1, 0.1, 0.1);
+ for (let i = 0; i < 3; i++) {
+ coord[i] = a[i] * delta[i] + origin[i];
+ }
+ return coord;
+}
+
+///////////////////////////////////////////
+// MISC
+///////////////////////////////////////////
+
+export function clampGridToSamples<K>(a: Grid<K>): Grid<K> {
+ const { sampleCount } = a.domain;
+ const coord = withCoord(a, 0, 0, 0);
+ for (let i = 0; i < 3; i++) {
+ if (a[i] < 0) coord[i] = 0;
+ else if (a[i] > sampleCount[i]) coord[i] = sampleCount[i];
+ else coord[i] = a[i];
+ }
+ return coord;
+}
+
+export function add<S extends Space>(a: Coord<S>, b: Coord<S>): Coord<S> {
+ return withCoord(a, a[0] + b[0], a[1] + b[1], a[2] + b[2]);
+}
+
+export function sub<S extends Space>(a: Coord<S>, b: Coord<S>): Coord<S> {
+ return withCoord(a, a[0] - b[0], a[1] - b[1], a[2] - b[2]);
+}
+
+export function invert<S extends Space>(a: Coord<S>): Coord<S> {
+ return withCoord(a, -a[0], -a[1], -a[2]);
+}
+
+/** Maps each grid point to a unique integer */
+export function linearGridIndex<K>(a: Grid<K>) {
+ const samples = a.domain.sampleCount;
+ return a[0] + samples[0] * (a[1] + a[2] * samples[1]);
+}
+
+export function gridMetrics(dimensions: { [i: number]: number }) {
+ return {
+ sizeX: dimensions[0],
+ sizeXY: dimensions[0] * dimensions[1],
+ sizeXYZ: dimensions[0] * dimensions[1] * dimensions[2]
+ };
+}
+
+export function sampleCounts(dimensions: Fractional, delta: Fractional) {
+ return [
+ Helpers.snap(dimensions[0] / delta[0], 'top'),
+ Helpers.snap(dimensions[1] / delta[1], 'top'),
+ Helpers.snap(dimensions[2] / delta[2], 'top')
+ ];
+}
+
+// to prevent floating point rounding errors
+export function round(v: number) {
+ return Math.round(10000000 * v) / 10000000;
+}
+
+namespace Helpers {
+ export function transform(x: { [index: number]: number }, matrix: Mat4) {
+ return Vec3.transformMat4(Vec3.zero(), x as Vec3, matrix);
+ }
+
+ export function snap(v: number, to: 'bottom' | 'top') {
+ switch (to) {
+ case 'bottom': return Math.floor(round(v)) | 0;
+ case 'top': return Math.ceil(round(v)) | 0;
+ }
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/api.ts b/src/servers/volume/server/api.ts
new file mode 100644
index 000000000..147c0e56a
--- /dev/null
+++ b/src/servers/volume/server/api.ts
@@ -0,0 +1,72 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as File from '../common/file'
+import execute from './query/execute'
+import * as Data from './query/data-model'
+import * as Logger from './utils/logger'
+import * as DataFormat from '../common/data-format'
+import ServerConfig from '../server-config'
+
+export function getOutputFilename(source: string, id: string, { asBinary, box, detail, forcedSamplingLevel }: Data.QueryParams) {
+ function n(s: string) { return (s || '').replace(/[ \n\t]/g, '').toLowerCase() }
+ function r(v: number) { return Math.round(10 * v) / 10; }
+ const det = forcedSamplingLevel !== void 0
+ ? `l${forcedSamplingLevel}`
+ : `d${Math.min(Math.max(0, detail | 0), ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel.length - 1)}`;
+ const boxInfo = box.kind === 'Cell'
+ ? 'cell'
+ : `${box.kind === 'Cartesian' ? 'cartn' : 'frac'}_${r(box.a[0])}_${r(box.a[1])}_${r(box.a[2])}_${r(box.b[0])}_${r(box.b[1])}_${r(box.b[2])}`;
+ return `${n(source)}_${n(id)}-${boxInfo}_${det}.${asBinary ? 'bcif' : 'cif'}`;
+}
+
+/** Reads the header and includes information about available detail levels */
+export async function getHeaderJson(filename: string | undefined, sourceId: string) {
+ Logger.logPlain('Header', sourceId);
+ try {
+ if (!filename || !File.exists(filename)) {
+ Logger.errorPlain(`Header ${sourceId}`, 'File not found.');
+ return void 0;
+ }
+ const header = { ...await readHeader(filename, sourceId) } as DataFormat.Header;
+ const { sampleCount } = header!.sampling[0];
+ const maxVoxelCount = sampleCount[0] * sampleCount[1] * sampleCount[2];
+ const precisions = ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel
+ .map((maxVoxels, precision) => ({ precision, maxVoxels }));
+ const availablePrecisions = [];
+ for (const p of precisions) {
+ availablePrecisions.push(p);
+ if (p.maxVoxels > maxVoxelCount) break;
+ }
+ (header as any).availablePrecisions = availablePrecisions;
+ (header as any).isAvailable = true;
+ return JSON.stringify(header, null, 2);
+ } catch (e) {
+ Logger.errorPlain(`Header ${sourceId}`, e);
+ return void 0;
+ }
+}
+
+export async function queryBox(params: Data.QueryParams, outputProvider: () => Data.QueryOutputStream) {
+ return await execute(params, outputProvider);
+}
+
+async function readHeader(filename: string | undefined, sourceId: string) {
+ let file: number | undefined = void 0;
+ try {
+ if (!filename) return void 0;
+ file = await File.openRead(filename);
+ const header = await DataFormat.readHeader(file);
+ return header.header;
+ } catch (e) {
+ Logger.errorPlain(`Info ${sourceId}`, e);
+ return void 0;
+ } finally {
+ File.close(file);
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/documentation.ts b/src/servers/volume/server/documentation.ts
new file mode 100644
index 000000000..8fa43ad81
--- /dev/null
+++ b/src/servers/volume/server/documentation.ts
@@ -0,0 +1,174 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import VERSION from './version'
+import ServerConfig from '../server-config'
+
+function detail(i: number) {
+ return `<span class='id'>${i}</span><small> (${Math.round(100 * ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel[i] / 1000 / 1000) / 100 }M voxels)</small>`;
+}
+const detailMax = ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel.length - 1;
+const dataSource = `Specifies the data source (determined by the experiment method). Currently, <span class='id'>x-ray</span> and <span class='id'>em</span> sources are supported.`;
+const entryId = `Id of the entry. For <span class='id'>x-ray</span>, use PDB ID (i.e. <span class='id'>1cbs</span>) and for <span class='id'>em</span> use EMDB id (i.e. <span class='id'>emd-8116</span>).`;
+
+export default `
+<!DOCTYPE html>
+<html xmlns="http://www.w3.org/1999/xhtml">
+<head>
+<meta charset="utf-8" />
+<link rel='shortcut icon' href='data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAACAAAAAgCAMAAABEpIrGAAAABGdBTUEAALGPC/xhBQAAAAFzUkdCAK7OHOkAAAAnUExURQAAAMIrHrspHr0oH7soILonHrwqH7onILsoHrsoH7soH7woILwpIKgVokoAAAAMdFJOUwAQHzNxWmBHS5XO6jdtAmoAAACZSURBVDjLxZNRCsQgDAVNXmwb9f7nXZEaLRgXloXOhwQdjMYYwpOLw55fBT46KhbOKhmRR2zLcFJQj8UR+HxFgArIF5BKJbEncC6NDEdI5SatBRSDJwGAoiFDONrEJXWYhGMIcRJGCrb1TOtDahfUuQXd10jkFYq0ViIrbUpNcVT6redeC1+b9tH2WLR93Sx2VCzkv/7NjfABxjQHksGB7lAAAAAASUVORK5CYII=' />
+<title>VolumeServer (${VERSION})</title>
+<style>
+html { -ms-text-size-adjust: 100%; -webkit-text-size-adjust: 100%; }
+body { margin: 0; font-family: "Helvetica Neue",Helvetica,Arial,sans-serif; font-weight: 300; color: #333; line-height: 1.42857143; font-size: 14px }
+.container { padding: 0 15px; max-width: 970px; margin: 0 auto; }
+small { font-size: 80% }
+h2, h4 { font-weight: 500; line-height: 1.1; }
+h2 { color: black; font-size: 24px; }
+h4 { font-size: 18px; margin: 20px 0 10px 0 }
+h2 small { color: #777; font-weight: 300 }
+hr { box-sizing: content-box; height: 0; overflow: visible; }
+a { background-color: transparent; -webkit-text-decoration-skip: objects; text-decoration: none }
+a:active, a:hover { outline-width: 0; }
+a:focus, a:hover { text-decoration: underline; color: #23527c }
+.list-unstyled { padding: 0; list-style: none; margin: 0 0 10px 0 }
+.cs-docs-query-wrap { padding: 24px 0; border-bottom: 1px solid #eee }
+.cs-docs-query-wrap > h2 { margin: 0; color: black; }
+.cs-docs-query-wrap > h2 > span { color: #DE4D4E; font-family: Menlo,Monaco,Consolas,"Courier New",monospace; font-size: 90% }
+.cs-docs-param-name, .cs-docs-template-link { color: #DE4D4E; font-family: Menlo,Monaco,Consolas,"Courier New",monospace }
+table {margin: 0; padding: 0; }
+table th { font-weight: bold; border-bottom: none; text-align: left; padding: 6px 12px }
+td { padding: 6px 12px }
+td:not(:last-child), th:not(:last-child) { border-right: 1px dotted #ccc }
+tr:nth-child(even) { background: #f9f9f9 }
+span.id { color: #DE4D4E; font-family: Menlo,Monaco,Consolas,"Courier New",monospace; }
+</style>
+</head>
+<body>
+<div class="container">
+<div style='text-align: center; margin-top: 24px;'><span style='font-weight: bold; font-size: 16pt'>VolumeServer</span> <span>${VERSION}</span></div>
+
+<div style='text-align: justify; padding: 24px 0; border-bottom: 1px solid #eee'>
+ <p>
+ <b>VolumeServer</b> is a service for accessing subsets of volumetric density data. It automatically downsamples the data
+ depending on the volume of the requested region to reduce the bandwidth requirements and provide near-instant access to even the
+ largest data sets.
+ </p>
+ <p>
+ It uses the text based <a href='https://en.wikipedia.org/wiki/Crystallographic_Information_File'>CIF</a> and binary
+ <a href='https://github.com/dsehnal/BinaryCIF' style='font-weight: bold'>BinaryCIF</a>
+ formats to deliver the data to the client.
+ The server support is integrated into the <a href='https://github.com/dsehnal/LiteMol' style='font-weight: bold'>LiteMol Viewer</a>.
+ </p>
+</div>
+
+<div class="cs-docs-query-wrap">
+ <h2>Data Header / Check Availability <span>/<source>/<id></span><br>
+ <small>Returns a JSON response specifying if data is available and the maximum region that can be queried.</small></h2>
+ <div id="coordserver-documentation-ambientResidues-body" style="margin: 24px 24px 0 24px">
+ <h4>Examples</h4>
+ <a href="/VolumeServer/x-ray/1cbs" class="cs-docs-template-link" target="_blank" rel="nofollow">/x-ray/1cbs</a><br>
+ <a href="/VolumeServer/em/emd-8116" class="cs-docs-template-link" target="_blank" rel="nofollow">/em/emd-8116</a>
+ <h4>Parameters</h4>
+ <table cellpadding="0" cellspacing="0" style='width: 100%'>
+ <tbody><tr><th style='width: 80px'>Name</th><th>Description</th></tr>
+ <tr>
+ <td class="cs-docs-param-name">source</td>
+ <td>${dataSource}</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">id</td>
+ <td>${entryId}</td>
+ </tr>
+ </tbody></table>
+ </div>
+</div>
+
+<div class="cs-docs-query-wrap">
+ <h2>Box <span>/<source>/<id>/box/<a,b,c>/<u,v,w>?<optional parameters></span><br>
+ <small>Returns density data inside the specified box for the given entry. For X-ray data, returns 2Fo-Fc and Fo-Fc volumes in a single response.</small></h2>
+ <div style="margin: 24px 24px 0 24px">
+ <h4>Examples</h4>
+ <a href="/VolumeServer/em/emd-8003/box/-2,7,10/4,10,15.5?encoding=cif&space=cartesian" class="cs-docs-template-link" target="_blank" rel="nofollow">/em/emd-8003/box/-2,7,10/4,10,15.5?excoding=cif&space=cartesian</a><br>
+ <a href="/VolumeServer/x-ray/1cbs/box/0.1,0.1,0.1/0.23,0.31,0.18?space=fractional" class="cs-docs-template-link" target="_blank" rel="nofollow">/x-ray/1cbs/box/0.1,0.1,0.1/0.23,0.31,0.18?space=fractional</a>
+ <h4>Parameters</h4>
+ <table cellpadding="0" cellspacing="0" style='width: 100%'>
+ <tbody><tr><th style='width: 80px'>Name</th><th>Description</th></tr>
+ <tr>
+ <td class="cs-docs-param-name">source</td>
+ <td>${dataSource}</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">id</td>
+ <td>${entryId}</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">a,b,c</td>
+ <td>Bottom left corner of the query region in Cartesian or fractional coordinates (determined by the <span class='id'>&space</span> query parameter).</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">u,v,w</td>
+ <td>Top right corner of the query region in Cartesian or fractional coordinates (determined by the <span class='id'>&space</span> query parameter).</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">encoding</td>
+ <td>Determines if text based <span class='id'>CIF</span> or binary <span class='id'>BinaryCIF</span> encoding is used. An optional argument, default is <span class='id'>BinaryCIF</span> encoding.</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">space</td>
+ <td>Determines the coordinate space the query is in. Can be <span class='id'>cartesian</span> or <span class='id'>fractional</span>. An optional argument, default values is <span class='id'>cartesian</span>.</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">detail</td>
+ <td>
+ Determines the maximum number of voxels the query can return. Possible values are in the range from ${detail(0)} to ${detail(detailMax)}.
+ Default value is <span class='id'>0</span>. Note: different detail levels might lead to the same result.
+ </td>
+ </tr>
+ </tbody></table>
+ </div>
+</div>
+
+<div class="cs-docs-query-wrap">
+ <h2>Cell <span>/<source>/<id>/cell?<optional parameters></span><br>
+ <small>Returns (downsampled) volume data for the entire "data cell". For X-ray data, returns unit cell of 2Fo-Fc and Fo-Fc volumes, for EM data returns everything.</small></h2>
+ <div style="margin: 24px 24px 0 24px">
+ <h4>Example</h4>
+ <a href="/VolumeServer/em/emd-8116/cell?detail=1" class="cs-docs-template-link" target="_blank" rel="nofollow">/em/emd-8116/cell?detail=1</a><br>
+ <h4>Parameters</h4>
+ <table cellpadding="0" cellspacing="0" style='width: 100%'>
+ <tbody><tr><th style='width: 80px'>Name</th><th>Description</th></tr>
+ <tr>
+ <td class="cs-docs-param-name">source</td>
+ <td>${dataSource}</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">id</td>
+ <td>${entryId}</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">encoding</td>
+ <td>Determines if text based <span class='id'>CIF</span> or binary <span class='id'>BinaryCIF</span> encoding is used. An optional argument, default is <span class='id'>BinaryCIF</span> encoding.</td>
+ </tr>
+ <tr>
+ <td class="cs-docs-param-name">detail</td>
+ <td>
+ Determines the maximum number of voxels the query can return. Possible values are in the range from ${detail(0)} to ${detail(detailMax)}.
+ Default value is <span class='id'>0</span>. Note: different detail levels might lead to the same result.
+ </td>
+ </tr>
+ </tbody></table>
+ </div>
+</div>
+
+
+<div style="color: #999;font-size:smaller;margin: 20px 0; text-align: right">© 2016 – now, David Sehnal | Node ${process.version}</div>
+
+</body>
+</html>
+`;
\ No newline at end of file
diff --git a/src/servers/volume/server/local-api.ts b/src/servers/volume/server/local-api.ts
new file mode 100644
index 000000000..8a4a514db
--- /dev/null
+++ b/src/servers/volume/server/local-api.ts
@@ -0,0 +1,143 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Api from './api'
+import * as Data from './query/data-model'
+import * as Coordinate from './algebra/coordinate'
+
+import * as fs from 'fs'
+import * as path from 'path'
+
+export interface JobEntry {
+ source: {
+ filename: string,
+ name: string,
+ id: string
+ },
+ query: {
+ kind: 'box' | 'cell',
+ space?: 'fractional' | 'cartesian',
+ bottomLeft?: number[],
+ topRight?: number[],
+ }
+ params: {
+ /** Determines the detail level as specified in server-config */
+ detail?: number,
+ /**
+ * Determines the sampling level:
+ * 1: Original data
+ * 2: Downsampled by factor 1/2
+ * ...
+ * N: downsampled 1/2^(N-1)
+ */
+ forcedSamplingLevel?: number,
+ asBinary: boolean,
+ },
+ outputFolder: string
+}
+
+export async function run(jobs: JobEntry[]) {
+ let progress = 0;
+ let started = getTime();
+ for (const job of jobs) {
+ try {
+ await query(job);
+ } catch (e) {
+ console.error(e);
+ }
+ progress++;
+ const elapsed = (getTime() - started) / 1000;
+ console.log(`[Progress] ${progress}/${jobs.length} in ${elapsed.toFixed(2)}s`);
+ }
+}
+
+function getTime() {
+ let t = process.hrtime();
+ return t[0] * 1000 + t[1] / 1000000;
+}
+
+async function query(job: JobEntry) {
+ let box: Data.QueryParamsBox;
+
+ if (job.query.kind.toLocaleLowerCase() === 'cell') {
+ box = { kind: 'Cell' };
+ } else if (job.query.space === 'fractional') {
+ box = {
+ kind: 'Fractional',
+ a: Coordinate.fractional(job.query.bottomLeft![0], job.query.bottomLeft![1], job.query.bottomLeft![2]),
+ b: Coordinate.fractional(job.query.topRight![0], job.query.topRight![1], job.query.topRight![2]),
+ }
+ } else {
+ box = {
+ kind: 'Cartesian',
+ a: Coordinate.cartesian(job.query.bottomLeft![0], job.query.bottomLeft![1], job.query.bottomLeft![2]),
+ b: Coordinate.cartesian(job.query.topRight![0], job.query.topRight![1], job.query.topRight![2]),
+ }
+ }
+
+ const params: Data.QueryParams = {
+ sourceFilename: job.source.filename,
+ sourceId: job.source.id,
+ asBinary: job.params.asBinary,
+ box,
+ detail: !job.params.detail ? 0 : job.params.detail,
+ forcedSamplingLevel: job.params.forcedSamplingLevel
+ };
+
+ if (!fs.existsSync(job.outputFolder)) {
+ makeDir(job.outputFolder);
+ }
+
+ const filename = path.join(job.outputFolder, Api.getOutputFilename(job.source.name, job.source.id, params))
+ const res = () => wrapFile(filename);
+ await Api.queryBox(params, res)
+}
+
+function makeDir(path: string, root?: string): boolean {
+ let dirs = path.split(/\/|\\/g),
+ dir = dirs.shift();
+
+ root = (root || '') + dir + '/';
+
+ try { fs.mkdirSync(root); }
+ catch (e) {
+ if (!fs.statSync(root).isDirectory()) throw new Error(e);
+ }
+
+ return !dirs.length || makeDir(dirs.join('/'), root);
+}
+
+function wrapFile(fn: string) {
+ const w = {
+ open(this: any) {
+ if (this.opened) return;
+ this.file = fs.openSync(fn, 'w');
+ this.opened = true;
+ },
+ writeBinary(this: any, data: Uint8Array) {
+ this.open();
+ fs.writeSync(this.file, new Buffer(data));
+ return true;
+ },
+ writeString(this: any, data: string) {
+ this.open();
+ fs.writeSync(this.file, data);
+ return true;
+ },
+ end(this: any) {
+ if (!this.opened || this.ended) return;
+ fs.close(this.file, function () { });
+ this.ended = true;
+ },
+ file: 0,
+ ended: false,
+ opened: false
+ };
+
+ return w;
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/query/compose.ts b/src/servers/volume/server/query/compose.ts
new file mode 100644
index 000000000..af6f8ce82
--- /dev/null
+++ b/src/servers/volume/server/query/compose.ts
@@ -0,0 +1,94 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as DataFormat from '../../common/data-format'
+import * as Data from './data-model'
+import * as Box from '../algebra/box'
+import * as Coords from '../algebra/coordinate'
+import * as File from '../../common/file'
+
+export default async function compose(query: Data.QueryContext.Data) {
+ for (const block of query.samplingInfo.blocks) {
+ await fillBlock(query, block);
+ }
+}
+
+async function readBlock(query: Data.QueryContext.Data, coord: Coords.Grid<'Block'>, blockBox: Box.Fractional): Promise<Data.BlockData> {
+ const numChannels = query.data.header.channels.length;
+ const blockSampleCount = Box.dimensions(Box.fractionalToGrid(blockBox, query.samplingInfo.sampling.dataDomain));
+ const size = numChannels * blockSampleCount[0] * blockSampleCount[1] * blockSampleCount[2];
+ const { valueType, blockSize } = query.data.header;
+ const dataSampleCount = query.data.header.sampling[query.samplingInfo.sampling.index].sampleCount;
+ const buffer = File.createTypedArrayBufferContext(size, valueType);
+ const byteOffset = query.samplingInfo.sampling.byteOffset
+ + DataFormat.getValueByteSize(valueType) * numChannels * blockSize
+ * (blockSampleCount[1] * blockSampleCount[2] * coord[0]
+ + dataSampleCount[0] * blockSampleCount[2] * coord[1]
+ + dataSampleCount[0] * dataSampleCount[1] * coord[2]);
+
+ const values = await File.readTypedArray(buffer, query.data.file, byteOffset, size, 0);
+ return {
+ sampleCount: blockSampleCount,
+ values
+ };
+}
+
+function fillData(query: Data.QueryContext.Data, blockData: Data.BlockData, blockGridBox: Box.Grid<'BlockGrid'>, queryGridBox: Box.Grid<'Query'>) {
+ const source = blockData.values;
+
+ const { sizeX: tSizeH, sizeXY: tSizeHK } = Coords.gridMetrics(query.samplingInfo.gridDomain.sampleCount);
+ const { sizeX: sSizeH, sizeXY: sSizeHK } = Coords.gridMetrics(blockData.sampleCount);
+
+ const offsetTarget = queryGridBox.a[0] + queryGridBox.a[1] * tSizeH + queryGridBox.a[2] * tSizeHK;
+
+ const [maxH, maxK, maxL] = Box.dimensions(blockGridBox);
+
+ for (let channelIndex = 0, _ii = query.data.header.channels.length; channelIndex < _ii; channelIndex++) {
+ const target = query.values[channelIndex];
+ const offsetSource = channelIndex * blockGridBox.a.domain.sampleVolume
+ + blockGridBox.a[0] + blockGridBox.a[1] * sSizeH + blockGridBox.a[2] * sSizeHK;
+
+ for (let l = 0; l < maxL; l++) {
+ for (let k = 0; k < maxK; k++) {
+ for (let h = 0; h < maxH; h++) {
+ target[offsetTarget + h + k * tSizeH + l * tSizeHK]
+ = source[offsetSource + h + k * sSizeH + l * sSizeHK];
+ }
+ }
+ }
+ }
+}
+
+function createBlockGridDomain(block: Coords.Grid<'Block'>, grid: Coords.GridDomain<'Data'>): Coords.GridDomain<'BlockGrid'> {
+ const blockBox = Box.fractionalFromBlock(block);
+ const origin = blockBox.a;
+ const dimensions = Coords.sub(blockBox.b, blockBox.a);
+ const sampleCount = Coords.sampleCounts(dimensions, grid.delta);
+ return Coords.domain<'BlockGrid'>('BlockGrid', { origin, dimensions, delta: grid.delta, sampleCount });
+}
+
+/** Read the block data and fill all the overlaps with the query region. */
+async function fillBlock(query: Data.QueryContext.Data, block: Data.QueryBlock) {
+ const baseBox = Box.fractionalFromBlock(block.coord);
+ const blockGridDomain = createBlockGridDomain(block.coord, query.samplingInfo.sampling.dataDomain);
+
+ const blockData: Data.BlockData = await readBlock(query, block.coord, baseBox);
+
+ for (const offset of block.offsets) {
+ const offsetQueryBox = Box.shift(query.samplingInfo.fractionalBox, offset);
+ const dataBox = Box.intersect(baseBox, offsetQueryBox);
+ if (!dataBox) continue;
+
+ const offsetDataBox = Box.shift(dataBox, Coords.invert(offset));
+
+ const blockGridBox = Box.clampGridToSamples(Box.fractionalToGrid(dataBox, blockGridDomain));
+ const queryGridBox = Box.clampGridToSamples(Box.fractionalToGrid(offsetDataBox, query.samplingInfo.gridDomain));
+
+ fillData(query, blockData, blockGridBox, queryGridBox);
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/query/data-model.ts b/src/servers/volume/server/query/data-model.ts
new file mode 100644
index 000000000..d20c192ce
--- /dev/null
+++ b/src/servers/volume/server/query/data-model.ts
@@ -0,0 +1,78 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as DataFormat from '../../common/data-format'
+import * as Coords from '../algebra/coordinate'
+import * as Box from '../algebra/box'
+import Writer from 'mol-io/writer/writer'
+import { SpacegroupCell } from 'mol-math/geometry';
+
+//////////////////////////////////////
+// DATA
+//////////////////////////////////////
+
+export interface Sampling {
+ index: number,
+ rate: number,
+ byteOffset: number,
+ dataDomain: Coords.GridDomain<'Data'>,
+ blockDomain: Coords.GridDomain<'Block'>
+}
+
+export interface DataContext {
+ file: number,
+ header: DataFormat.Header,
+ spacegroup: SpacegroupCell,
+ dataBox: Box.Fractional,
+ sampling: Sampling[]
+}
+
+export interface BlockData {
+ sampleCount: number[],
+ values: DataFormat.ValueArray
+}
+
+//////////////////////////////////////
+// QUERY
+//////////////////////////////////////
+
+export type QueryOutputStream = Writer & { end: () => void }
+
+export namespace QueryParamsBox {
+ export type Cartesian = { kind: 'Cartesian', a: Coords.Cartesian, b: Coords.Cartesian }
+ export type Fractional = { kind: 'Fractional', a: Coords.Fractional, b: Coords.Fractional }
+ export type Cell = { kind: 'Cell' }
+}
+export type QueryParamsBox = QueryParamsBox.Cartesian | QueryParamsBox.Fractional | QueryParamsBox.Cell
+
+export interface QueryParams {
+ sourceFilename: string,
+ sourceId: string,
+ asBinary: boolean,
+ box: QueryParamsBox,
+ detail: number,
+ forcedSamplingLevel?: number
+}
+
+export type QueryBlock = { coord: Coords.Grid<'Block'>, offsets: Coords.Fractional[] }
+
+export interface QuerySamplingInfo {
+ sampling: Sampling,
+ fractionalBox: Box.Fractional,
+ gridDomain: Coords.GridDomain<'Query'>,
+ blocks: QueryBlock[]
+}
+
+export type QueryContext = QueryContext.Error | QueryContext.Empty | QueryContext.Data
+
+export namespace QueryContext {
+ type Base = { guid: string, params: QueryParams }
+ export type Error = { kind: 'Error', message: string } & Base
+ export type Empty = { kind: 'Empty', data: DataContext } & Base
+ export type Data = { kind: 'Data', data: DataContext, samplingInfo: QuerySamplingInfo, values: DataFormat.ValueArray[] } & Base
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/query/encode.ts b/src/servers/volume/server/query/encode.ts
new file mode 100644
index 000000000..67277cccb
--- /dev/null
+++ b/src/servers/volume/server/query/encode.ts
@@ -0,0 +1,217 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Encoder from 'mol-io/writer/cif'
+import * as Data from './data-model'
+import * as Coords from '../algebra/coordinate'
+import VERSION from '../version'
+import * as DataFormat from '../../common/data-format'
+import { Column } from 'mol-data/db';
+import { Iterator } from 'mol-data';
+//import { ArrayEncoding, ArrayEncoder } from 'mol-io/common/binary-cif';
+
+export default function encode(query: Data.QueryContext, output: Data.QueryOutputStream) {
+ let w = Encoder.create({ binary: query.params.asBinary, encoderName: `VolumeServer ${VERSION}` });
+ write(w, query);
+ w.encode();
+ w.writeTo(output);
+}
+
+interface ResultContext {
+ query: Data.QueryContext.Data,
+ channelIndex: number
+}
+
+//type Writer = CIF.Writer<ResultContext | Data.QueryContext>
+
+type FieldDesc<T> = Encoder.FieldDefinition<number, T>
+type CategoryInstance = Encoder.CategoryInstance
+
+//import E = CIF.Binary.Encoder
+
+function string<T>(name: string, str: (data: T) => string, isSpecified?: (data: T) => boolean): FieldDesc<T> {
+ if (isSpecified) {
+ return { name, type: Encoder.FieldType.Str, value: (i, d) => str(d), valueKind: (i, d) => isSpecified(d) ? Column.ValueKind.Present : Column.ValueKind.NotPresent };
+ }
+ return { name, type: Encoder.FieldType.Str, value: (i, d) => str(d) };
+}
+
+function int32<T>(name: string, value: (data: T) => number): FieldDesc<T> {
+ return { name, type: Encoder.FieldType.Int, value: (i, d) => value(d) };
+}
+
+function float64<T>(name: string, value: (data: T) => number, precisionMultiplier: number = 1000000): FieldDesc<T> {
+ return { name, type: Encoder.FieldType.Float, value: (i, d) => value(d) };
+}
+
+interface _vd3d_Ctx {
+ header: DataFormat.Header,
+ channelIndex: number,
+ grid: Coords.GridDomain<'Query'>,
+ sampleRate: number,
+ globalValuesInfo: DataFormat.ValuesInfo,
+ sampledValuesInfo: DataFormat.ValuesInfo,
+}
+
+const _volume_data_3d_info_fields: FieldDesc<_vd3d_Ctx>[] = [
+ string<_vd3d_Ctx>('name', ctx => ctx.header.channels[ctx.channelIndex]),
+
+ int32<_vd3d_Ctx>('axis_order[0]', ctx => ctx.header.axisOrder[0]),
+ int32<_vd3d_Ctx>('axis_order[1]', ctx => ctx.header.axisOrder[1]),
+ int32<_vd3d_Ctx>('axis_order[2]', ctx => ctx.header.axisOrder[2]),
+
+ float64<_vd3d_Ctx>('origin[0]', ctx => ctx.grid.origin[0]),
+ float64<_vd3d_Ctx>('origin[1]', ctx => ctx.grid.origin[1]),
+ float64<_vd3d_Ctx>('origin[2]', ctx => ctx.grid.origin[2]),
+
+ float64<_vd3d_Ctx>('dimensions[0]', ctx => ctx.grid.dimensions[0]),
+ float64<_vd3d_Ctx>('dimensions[1]', ctx => ctx.grid.dimensions[1]),
+ float64<_vd3d_Ctx>('dimensions[2]', ctx => ctx.grid.dimensions[2]),
+
+ int32<_vd3d_Ctx>('sample_rate', ctx => ctx.sampleRate),
+ int32<_vd3d_Ctx>('sample_count[0]', ctx => ctx.grid.sampleCount[0]),
+ int32<_vd3d_Ctx>('sample_count[1]', ctx => ctx.grid.sampleCount[1]),
+ int32<_vd3d_Ctx>('sample_count[2]', ctx => ctx.grid.sampleCount[2]),
+
+ int32<_vd3d_Ctx>('spacegroup_number', ctx => ctx.header.spacegroup.number),
+
+ float64<_vd3d_Ctx>('spacegroup_cell_size[0]', ctx => ctx.header.spacegroup.size[0], 1000),
+ float64<_vd3d_Ctx>('spacegroup_cell_size[1]', ctx => ctx.header.spacegroup.size[1], 1000),
+ float64<_vd3d_Ctx>('spacegroup_cell_size[2]', ctx => ctx.header.spacegroup.size[2], 1000),
+
+ float64<_vd3d_Ctx>('spacegroup_cell_angles[0]', ctx => ctx.header.spacegroup.angles[0], 1000),
+ float64<_vd3d_Ctx>('spacegroup_cell_angles[1]', ctx => ctx.header.spacegroup.angles[1], 1000),
+ float64<_vd3d_Ctx>('spacegroup_cell_angles[2]', ctx => ctx.header.spacegroup.angles[2], 1000),
+
+ float64<_vd3d_Ctx>('mean_source', ctx => ctx.globalValuesInfo.mean),
+ float64<_vd3d_Ctx>('mean_sampled', ctx => ctx.sampledValuesInfo.mean),
+ float64<_vd3d_Ctx>('sigma_source', ctx => ctx.globalValuesInfo.sigma),
+ float64<_vd3d_Ctx>('sigma_sampled', ctx => ctx.sampledValuesInfo.sigma),
+ float64<_vd3d_Ctx>('min_source', ctx => ctx.globalValuesInfo.min),
+ float64<_vd3d_Ctx>('min_sampled', ctx => ctx.sampledValuesInfo.min),
+ float64<_vd3d_Ctx>('max_source', ctx => ctx.globalValuesInfo.max),
+ float64<_vd3d_Ctx>('max_sampled', ctx => ctx.sampledValuesInfo.max)
+];
+
+function _volume_data_3d_info(result: ResultContext): CategoryInstance {
+ const ctx: _vd3d_Ctx = {
+ header: result.query.data.header,
+ channelIndex: result.channelIndex,
+ grid: result.query.samplingInfo.gridDomain,
+ sampleRate: result.query.samplingInfo.sampling.rate,
+ globalValuesInfo: result.query.data.header.sampling[0].valuesInfo[result.channelIndex],
+ sampledValuesInfo: result.query.data.header.sampling[result.query.samplingInfo.sampling.index].valuesInfo[result.channelIndex]
+ };
+
+ return {
+ data: ctx,
+ definition: { name: 'volume_data_3d_info', fields: _volume_data_3d_info_fields },
+ keys: () => Iterator.Value(0),
+ rowCount: 1
+ };
+}
+
+function _volume_data_3d_number(i: number, ctx: DataFormat.ValueArray): number {
+ return ctx[i];
+}
+
+function _volume_data_3d(ctx: ResultContext) {
+ const data = ctx.query.values[ctx.channelIndex];
+
+ // const E = ArrayEncoding;
+ // let encoder: ArrayEncoder;
+ // let typedArray: any;
+ // if (ctx.query.data.header.valueType === DataFormat.ValueType.Float32 || ctx.query.data.header.valueType === DataFormat.ValueType.Int16) {
+ // let min: number, max: number;
+ // min = data[0], max = data[0];
+ // for (let i = 0, n = data.length; i < n; i++) {
+ // let v = data[i];
+ // if (v < min) min = v;
+ // else if (v > max) max = v;
+ // }
+ // typedArray = Float32Array;
+ // // encode into 255 steps and store each value in 1 byte.
+ // encoder = E.by(E.intervalQuantizaiton(min, max, 255, Uint8Array)).and(E.byteArray);
+ // } else {
+ // typedArray = Int8Array;
+ // // just encode the bytes
+ // encoder = E.by(E.byteArray)
+ // }
+
+ let fields: FieldDesc<typeof data>[] = [{
+ name: 'values', type: Encoder.FieldType.Float, value: _volume_data_3d_number
+ }];
+
+ return {
+ data,
+ definition: { name: 'volume_data_3d', fields },
+ keys: () => Iterator.Range(0, data.length - 1),
+ rowCount: data.length
+ };
+}
+
+function pickQueryBoxDimension(ctx: Data.QueryContext, e: 'a' | 'b', d: number) {
+ const box = ctx.params.box;
+ switch (box.kind) {
+ case 'Cartesian':
+ case 'Fractional':
+ return `${Math.round(1000000 * box[e][d]) / 1000000}`;
+ default: return '';
+ }
+}
+
+function queryBoxDimension(e: 'a' | 'b', d: number) {
+ return string<Data.QueryContext>(`query_box_${e}[${d}]`, ctx => pickQueryBoxDimension(ctx, e, d), ctx => ctx.params.box.kind !== 'Cell');
+}
+
+const _density_server_result_fields: FieldDesc<Data.QueryContext>[] = [
+ string<Data.QueryContext>('server_version', ctx => VERSION),
+ string<Data.QueryContext>('datetime_utc', ctx => new Date().toISOString().replace(/T/, ' ').replace(/\..+/, '')),
+ string<Data.QueryContext>('guid', ctx => ctx.guid),
+ string<Data.QueryContext>('is_empty', ctx => ctx.kind === 'Empty' || ctx.kind === 'Error' ? 'yes' : 'no'),
+ string<Data.QueryContext>('has_error', ctx => ctx.kind === 'Error' ? 'yes' : 'no'),
+ string<Data.QueryContext>('error', ctx => ctx.kind === 'Error' ? ctx.message : '', (ctx) => ctx.kind === 'Error'),
+ string<Data.QueryContext>('query_source_id', ctx => ctx.params.sourceId),
+ string<Data.QueryContext>('query_type', ctx => 'box'),
+ string<Data.QueryContext>('query_box_type', ctx => ctx.params.box.kind.toLowerCase()),
+ queryBoxDimension('a', 0),
+ queryBoxDimension('a', 1),
+ queryBoxDimension('a', 2),
+ queryBoxDimension('b', 0),
+ queryBoxDimension('b', 1),
+ queryBoxDimension('b', 2)
+]
+
+function _density_server_result(ctx: Data.QueryContext) {
+ return {
+ data: ctx,
+ definition: { name: 'density_server_result', fields: _density_server_result_fields },
+ keys: () => Iterator.Value(0),
+ rowCount: 1
+ };
+}
+
+function write(encoder: Encoder.EncoderInstance, query: Data.QueryContext) {
+ encoder.startDataBlock('SERVER');
+ encoder.writeCategory(_density_server_result, [query]);
+
+ switch (query.kind) {
+ case 'Data':
+ }
+
+ if (query.kind === 'Data') {
+ const header = query.data.header;
+ for (let i = 0; i < header.channels.length; i++) {
+ encoder.startDataBlock(header.channels[i]);
+ const ctx: ResultContext[] = [{ query, channelIndex: i }];
+
+ encoder.writeCategory(_volume_data_3d_info, ctx);
+ encoder.writeCategory(_volume_data_3d, ctx);
+ }
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/query/execute.ts b/src/servers/volume/server/query/execute.ts
new file mode 100644
index 000000000..d31f9ed30
--- /dev/null
+++ b/src/servers/volume/server/query/execute.ts
@@ -0,0 +1,234 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as DataFormat from '../../common/data-format'
+import * as File from '../../common/file'
+import * as Data from './data-model'
+import * as Coords from '../algebra/coordinate'
+import * as Box from '../algebra/box'
+import * as Logger from '../utils/logger'
+import { State } from '../state'
+import ServerConfig from '../../server-config'
+
+import identify from './identify'
+import compose from './compose'
+import encode from './encode'
+import { SpacegroupCell } from 'mol-math/geometry';
+import { Vec3 } from 'mol-math/linear-algebra';
+import { UUID } from 'mol-util';
+
+export default async function execute(params: Data.QueryParams, outputProvider: () => Data.QueryOutputStream) {
+ const start = getTime();
+ State.pendingQueries++;
+
+ const guid = UUID.create() as any as string;
+ params.detail = Math.min(Math.max(0, params.detail | 0), ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel.length - 1);
+ Logger.log(guid, 'Info', `id=${params.sourceId},encoding=${params.asBinary ? 'binary' : 'text'},detail=${params.detail},${queryBoxToString(params.box)}`);
+
+ let sourceFile: number | undefined = void 0;
+ try {
+ sourceFile = await File.openRead(params.sourceFilename);
+ await _execute(sourceFile, params, guid, outputProvider);
+ return true;
+ } catch (e) {
+ Logger.error(guid, e);
+ return false;
+ } finally {
+ File.close(sourceFile);
+ Logger.log(guid, 'Time', `${Math.round(getTime() - start)}ms`);
+ State.pendingQueries--;
+ }
+}
+
+function getTime() {
+ let t = process.hrtime();
+ return t[0] * 1000 + t[1] / 1000000;
+}
+
+function blockDomain(domain: Coords.GridDomain<'Data'>, blockSize: number): Coords.GridDomain<'Block'> {
+ const delta = Coords.fractional(blockSize * domain.delta[0], blockSize * domain.delta[1], blockSize * domain.delta[2]);
+ return Coords.domain<'Block'>('Block', {
+ origin: domain.origin,
+ dimensions: domain.dimensions,
+ delta,
+ sampleCount: Coords.sampleCounts(domain.dimensions, delta)
+ });
+}
+
+function createSampling(header: DataFormat.Header, index: number, dataOffset: number): Data.Sampling {
+ const sampling = header.sampling[index];
+ const dataDomain = Coords.domain<'Data'>('Data', {
+ origin: Coords.fractional(header.origin[0], header.origin[1], header.origin[2]),
+ dimensions: Coords.fractional(header.dimensions[0], header.dimensions[1], header.dimensions[2]),
+ delta: Coords.fractional(
+ header.dimensions[0] / sampling.sampleCount[0],
+ header.dimensions[1] / sampling.sampleCount[1],
+ header.dimensions[2] / sampling.sampleCount[2]),
+ sampleCount: sampling.sampleCount
+ });
+ return {
+ index,
+ rate: sampling.rate,
+ byteOffset: sampling.byteOffset + dataOffset,
+ dataDomain,
+ blockDomain: blockDomain(dataDomain, header.blockSize)
+ }
+}
+
+async function createDataContext(file: number): Promise<Data.DataContext> {
+ const { header, dataOffset } = await DataFormat.readHeader(file);
+
+ const origin = Coords.fractional(header.origin[0], header.origin[1], header.origin[2]);
+ const dimensions = Coords.fractional(header.dimensions[0], header.dimensions[1], header.dimensions[2]);
+
+ return {
+ file,
+ header,
+ spacegroup: SpacegroupCell.create(header.spacegroup.number, Vec3.ofArray(header.spacegroup.size), Vec3.scale(Vec3.zero(), Vec3.ofArray(header.spacegroup.angles), Math.PI / 180)),
+ dataBox: { a: origin, b: Coords.add(origin, dimensions) },
+ sampling: header.sampling.map((s, i) => createSampling(header, i, dataOffset))
+ }
+}
+
+function createQuerySampling(data: Data.DataContext, sampling: Data.Sampling, queryBox: Box.Fractional): Data.QuerySamplingInfo {
+ const fractionalBox = Box.gridToFractional(Box.expandGridBox(Box.fractionalToGrid(queryBox, sampling.dataDomain), 1));
+ const blocks = identify(data, sampling, fractionalBox);
+ let ret = {
+ sampling,
+ fractionalBox,
+ gridDomain: Box.fractionalToDomain<'Query'>(fractionalBox, 'Query', sampling.dataDomain.delta),
+ blocks
+ };
+ return ret;
+}
+
+function pickSampling(data: Data.DataContext, queryBox: Box.Fractional, forcedLevel: number, precision: number): Data.QuerySamplingInfo {
+ if (forcedLevel > 0) {
+ return createQuerySampling(data, data.sampling[Math.min(data.sampling.length, forcedLevel) - 1], queryBox);
+ }
+
+ const sizeLimit = ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel[precision] || (2 * 1024 * 1024);
+
+ for (const s of data.sampling) {
+ const gridBox = Box.fractionalToGrid(queryBox, s.dataDomain);
+ const approxSize = Box.volume(gridBox);
+
+ if (approxSize <= sizeLimit) {
+ const sampling = createQuerySampling(data, s, queryBox);
+ if (sampling.blocks.length <= ServerConfig.limits.maxRequestBlockCount) {
+ return sampling;
+ }
+ }
+ }
+
+ return createQuerySampling(data, data.sampling[data.sampling.length - 1], queryBox);
+}
+
+function emptyQueryContext(data: Data.DataContext, params: Data.QueryParams, guid: string): Data.QueryContext {
+ return { kind: 'Empty', guid, params, data }
+}
+
+function getQueryBox(data: Data.DataContext, queryBox: Data.QueryParamsBox) {
+ switch (queryBox.kind) {
+ case 'Cartesian': return Box.fractionalBoxReorderAxes(Box.cartesianToFractional(queryBox, data.spacegroup), data.header.axisOrder);
+ case 'Fractional': return Box.fractionalBoxReorderAxes(queryBox, data.header.axisOrder);
+ default: return data.dataBox;
+ }
+}
+
+function allocateValues(domain: Coords.GridDomain<'Query'>, numChannels: number, valueType: DataFormat.ValueType) {
+ const values = [];
+ for (let i = 0; i < numChannels; i++) {
+ values[values.length] = DataFormat.createValueArray(valueType, domain.sampleVolume);
+ }
+ return values;
+}
+
+function createQueryContext(data: Data.DataContext, params: Data.QueryParams, guid: string): Data.QueryContext {
+ const inputQueryBox = getQueryBox(data, params.box);
+ let queryBox;
+ if (!data.header.spacegroup.isPeriodic) {
+ if (!Box.areIntersecting(data.dataBox, inputQueryBox)) {
+ return emptyQueryContext(data, params, guid);
+ }
+ queryBox = Box.intersect(data.dataBox, inputQueryBox)!;
+ } else {
+ queryBox = inputQueryBox;
+ }
+
+ const dimensions = Box.dimensions(queryBox);
+ if (dimensions.some(d => isNaN(d))) {
+ throw `The query box is not defined.`;
+ }
+
+ if (dimensions[0] * dimensions[1] * dimensions[2] > ServerConfig.limits.maxFractionalBoxVolume) {
+ throw `The query box volume is too big.`;
+ }
+
+ const samplingInfo = pickSampling(data, queryBox, params.forcedSamplingLevel !== void 0 ? params.forcedSamplingLevel : 0, params.detail);
+
+ if (samplingInfo.blocks.length === 0) return emptyQueryContext(data, params, guid);
+
+ return {
+ kind: 'Data',
+ guid,
+ data,
+ params,
+ samplingInfo,
+ values: allocateValues(samplingInfo.gridDomain, data.header.channels.length, data.header.valueType)
+ }
+}
+
+
+async function _execute(file: number, params: Data.QueryParams, guid: string, outputProvider: () => Data.QueryOutputStream) {
+ let output: any = void 0;
+ try {
+ // Step 1a: Create data context
+ const data = await createDataContext(file);
+
+ // Step 1b: Create query context
+ const query = createQueryContext(data, params, guid);
+
+ if (query.kind === 'Data') {
+ // Step 3b: Compose the result data
+ await compose(query);
+ }
+
+ // Step 4: Encode the result
+ output = outputProvider();
+ encode(query, output);
+ output.end();
+ } catch (e) {
+ const query: Data.QueryContext = { kind: 'Error', guid, params, message: `${e}` }
+ try {
+ if (!output) output = outputProvider();
+ encode(query, output);
+ } catch (f) {
+ throw f;
+ }
+ throw e;
+ } finally {
+ if (output) output.end();
+ }
+}
+
+function roundCoord(c: number) {
+ return Math.round(100000 * c) / 100000;
+}
+
+function queryBoxToString(queryBox: Data.QueryParamsBox) {
+ switch (queryBox.kind) {
+ case 'Cartesian':
+ case 'Fractional':
+ const { a, b } = queryBox;
+ const r = roundCoord;
+ return `box-type=${queryBox.kind},box-a=(${r(a[0])},${r(a[1])},${r(a[2])}),box-b=(${r(b[0])},${r(b[1])},${r(b[2])})`;
+ default:
+ return `box-type=${queryBox.kind}`;
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/query/identify.ts b/src/servers/volume/server/query/identify.ts
new file mode 100644
index 000000000..a0189a95b
--- /dev/null
+++ b/src/servers/volume/server/query/identify.ts
@@ -0,0 +1,123 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Coords from '../algebra/coordinate'
+import * as Box from '../algebra/box'
+import * as Data from './data-model'
+//import { FastMap } from '../utils/collections'
+
+/** Find a list of unique blocks+offsets that overlap with the query region. */
+export default function findUniqueBlocks(data: Data.DataContext, sampling: Data.Sampling, queryBox: Box.Fractional) {
+ const translations = data.header.spacegroup.isPeriodic
+ // find all query box translations that overlap with the unit cell.
+ ? findDataOverlapTranslationList(queryBox, sampling.dataDomain)
+ // no translations
+ : [Coords.fractional(0, 0, 0)];
+
+ const blocks: UniqueBlocks = new Map<number, Data.QueryBlock>();
+ for (const t of translations) {
+ findUniqueBlocksOffset(data, sampling, queryBox, t, blocks);
+ }
+
+ const blockList = [] as Data.QueryBlock[];
+ blocks.forEach(function (this: Data.QueryBlock[], b) { this.push(b) }, blockList);
+
+ // sort the data so that the first coodinate changes the fastest
+ // this is because that's how the data is laid out in the underlaying
+ // data format and reading the data 'in order' makes it faster.
+ blockList.sort((a, b) => {
+ const x = a.coord, y = b.coord;
+ for (let i = 2; i >= 0; i--) {
+ if (x[i] !== y[i]) return x[i] - y[i];
+ }
+ return 0;
+ });
+ return blockList;
+}
+
+type Translations = Coords.Fractional[]
+
+/**
+ * Find the integer interval [x, y] so that for all k \in [x, y]
+ * [a + k, b + k] intersects with (u, v)
+ */
+function overlapMultiplierRange(a: number, b: number, u: number, v: number): number[] | undefined {
+ let x = Math.ceil(u - b) | 0, y = Math.floor(v - a) | 0;
+ if (Coords.round(b + x) <= Coords.round(u)) x++;
+ if (Coords.round(a + y) >= Coords.round(v)) y--;
+ if (x > y) return void 0;
+ return [x, y];
+}
+
+/**
+ * Finds that list of "unit" offsets (in fractional space) so that
+ * shift(box, offset) has non-empty interaction with the region
+ * described in the give domain.
+ */
+function findDataOverlapTranslationList(box: Box.Fractional, domain: Coords.GridDomain<'Data'>): Translations {
+ const ranges = [];
+ const translations: Translations = [];
+ const { origin, dimensions } = domain;
+
+ for (let i = 0; i < 3; i++) {
+ const range = overlapMultiplierRange(
+ box.a[i], box.b[i],
+ origin[i], origin[i] + dimensions[i]);
+ if (!range) return translations;
+ ranges[i] = range;
+ }
+
+ const [u, v, w] = ranges;
+
+ for (let k = w[0]; k <= w[1]; k++) {
+ for (let j = v[0]; j <= v[1]; j++) {
+ for (let i = u[0]; i <= u[1]; i++) {
+ translations.push(Coords.fractional(i, j, k));
+ }
+ }
+ }
+
+ return translations;
+}
+
+type UniqueBlocks = Map<number, Data.QueryBlock>
+
+function addUniqueBlock(blocks: UniqueBlocks, coord: Coords.Grid<'Block'>, offset: Coords.Fractional) {
+ const hash = Coords.linearGridIndex(coord);
+ if (blocks.has(hash)) {
+ const entry = blocks.get(hash)!;
+ entry.offsets.push(offset);
+ } else {
+ blocks.set(hash, { coord, offsets: [offset] });
+ }
+}
+
+function findUniqueBlocksOffset(data: Data.DataContext, sampling: Data.Sampling, queryBox: Box.Fractional, offset: Coords.Fractional, blocks: UniqueBlocks) {
+ const shifted = Box.shift(queryBox, offset);
+ const intersection = Box.intersect(shifted, data.dataBox);
+
+ // Intersection can be empty in the case of "aperiodic spacegroups"
+ if (!intersection) return;
+
+ const blockDomain = sampling.blockDomain;
+
+ // this gets the "3d range" of block indices that contain data that overlaps
+ // with the query region.
+ //
+ // Clamping the data makes sure we avoid silly rounding errors (hopefully :))
+ const { a: min, b: max }
+ = Box.clampGridToSamples(Box.fractionalToGrid(intersection, blockDomain));
+
+ for (let i = min[0]; i < max[0]; i++) {
+ for (let j = min[1]; j < max[1]; j++) {
+ for (let k = min[2]; k < max[2]; k++) {
+ addUniqueBlock(blocks, Coords.grid(blockDomain, i, j, k), offset);
+ }
+ }
+ }
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/state.ts b/src/servers/volume/server/state.ts
new file mode 100644
index 000000000..83299501d
--- /dev/null
+++ b/src/servers/volume/server/state.ts
@@ -0,0 +1,13 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+export const State = {
+ pendingQueries: 0,
+ shutdownOnZeroPending: false,
+ querySerial: 0
+}
\ No newline at end of file
diff --git a/src/servers/volume/server/utils/logger.ts b/src/servers/volume/server/utils/logger.ts
new file mode 100644
index 000000000..fc43e21ac
--- /dev/null
+++ b/src/servers/volume/server/utils/logger.ts
@@ -0,0 +1,42 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+export function formatTime(t: number) {
+ if (isNaN(t)) return 'n/a';
+
+ let h = Math.floor(t / (60 * 60 * 1000)),
+ m = Math.floor(t / (60 * 1000) % 60),
+ s = Math.floor(t / 1000 % 60),
+ ms = Math.floor(t % 1000).toString();
+
+ while (ms.length < 3) ms = '0' + ms;
+
+ if (h > 0) return `${h}h${m}m${s}.${ms}s`;
+ if (m > 0) return `${m}m${s}.${ms}s`;
+ if (s > 0) return `${s}.${ms}s`;
+ return `${t.toFixed(0)}ms`;
+}
+
+export function logPlain(tag: string, msg: string) {
+ console.log(`[${tag}] ${msg}`);
+}
+
+export function log(guid: string, tag: string, msg: string) {
+ console.log(`[${guid}][${tag}] ${msg}`);
+}
+
+export function errorPlain(ctx: string, e: any) {
+ console.error(`[Error] (${ctx}) ${e}`);
+ if (e.stack) console.error(e.stack);
+}
+
+
+export function error(guid: string, e: any) {
+ console.error(`[${guid}][Error] ${e}`);
+ if (e.stack) console.error(e.stack);
+}
diff --git a/src/servers/volume/server/version.ts b/src/servers/volume/server/version.ts
new file mode 100644
index 000000000..bf75cf10f
--- /dev/null
+++ b/src/servers/volume/server/version.ts
@@ -0,0 +1 @@
+export default '0.9.5'
\ No newline at end of file
diff --git a/src/servers/volume/server/web-api.ts b/src/servers/volume/server/web-api.ts
new file mode 100644
index 000000000..5c4395f06
--- /dev/null
+++ b/src/servers/volume/server/web-api.ts
@@ -0,0 +1,186 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as express from 'express'
+
+import * as Api from './api'
+
+import * as Data from './query/data-model'
+import * as Coords from './algebra/coordinate'
+import Docs from './documentation'
+import ServerConfig from '../server-config'
+import * as Logger from './utils/logger'
+import { State } from './state'
+
+export default function init(app: express.Express) {
+ function makePath(p: string) {
+ return ServerConfig.apiPrefix + '/' + p;
+ }
+
+ // Header
+ app.get(makePath(':source/:id/?$'), (req, res) => getHeader(req, res));
+ // Box /:src/:id/box/:a1,:a2,:a3/:b1,:b2,:b3?text=0|1&space=cartesian|fractional
+ app.get(makePath(':source/:id/box/:a1,:a2,:a3/:b1,:b2,:b3/?'), (req, res) => queryBox(req, res, getQueryParams(req, false)));
+ // Cell /:src/:id/cell/?text=0|1&space=cartesian|fractional
+ app.get(makePath(':source/:id/cell/?'), (req, res) => queryBox(req, res, getQueryParams(req, true)));
+
+ app.get('*', (req, res) => {
+ res.writeHead(200, { 'Content-Type': 'text/html; charset=utf-8' });
+ res.end(Docs);
+ });
+}
+
+function mapFile(type: string, id: string) {
+ return ServerConfig.mapFile(type || '', id || '');
+}
+
+function wrapResponse(fn: string, res: express.Response) {
+ const w = {
+ do404(this: any) {
+ if (!this.headerWritten) {
+ res.writeHead(404);
+ this.headerWritten = true;
+ }
+ this.end();
+ },
+ writeHeader(this: any, binary: boolean) {
+ if (this.headerWritten) return;
+ res.writeHead(200, {
+ 'Content-Type': binary ? 'application/octet-stream' : 'text/plain; charset=utf-8',
+ 'Access-Control-Allow-Origin': '*',
+ 'Access-Control-Allow-Headers': 'X-Requested-With',
+ 'Content-Disposition': `inline; filename="${fn}"`
+ });
+ this.headerWritten = true;
+ },
+ writeBinary(this: any, data: Uint8Array) {
+ if (!this.headerWritten) this.writeHeader(true);
+ return res.write(new Buffer(data.buffer));
+ },
+ writeString(this: any, data: string) {
+ if (!this.headerWritten) this.writeHeader(false);
+ return res.write(data);
+ },
+ end(this: any) {
+ if (this.ended) return;
+ res.end();
+ this.ended = true;
+ },
+ ended: false,
+ headerWritten: false
+ };
+
+ return w;
+}
+
+function getSourceInfo(req: express.Request) {
+ return {
+ filename: mapFile(req.params.source, req.params.id),
+ id: `${req.params.source}/${req.params.id}`
+ };
+}
+
+function validateSourndAndId(req: express.Request, res: express.Response) {
+ if (!req.params.source || req.params.source.length > 32 || !req.params.id || req.params.source.id > 32) {
+ res.writeHead(404);
+ res.end();
+ Logger.errorPlain(`Query Box`, 'Invalid source and/or id');
+ return true;
+ }
+ return false;
+}
+
+async function getHeader(req: express.Request, res: express.Response) {
+ if (validateSourndAndId(req, res)) {
+ return;
+ }
+
+ let headerWritten = false;
+
+ try {
+ const { filename, id } = getSourceInfo(req);
+ const header = await Api.getHeaderJson(filename, id);
+ if (!header) {
+ res.writeHead(404);
+ return;
+ }
+ res.writeHead(200, {
+ 'Content-Type': 'application/json; charset=utf-8',
+ 'Access-Control-Allow-Origin': '*',
+ 'Access-Control-Allow-Headers': 'X-Requested-With'
+ });
+ headerWritten = true;
+ res.write(header);
+ } catch (e) {
+ Logger.errorPlain(`Header ${req.params.source}/${req.params.id}`, e);
+ if (!headerWritten) {
+ res.writeHead(404);
+ }
+ } finally {
+ res.end();
+ }
+}
+
+function getQueryParams(req: express.Request, isCell: boolean): Data.QueryParams {
+ const a = [+req.params.a1, +req.params.a2, +req.params.a3];
+ const b = [+req.params.b1, +req.params.b2, +req.params.b3];
+
+ const detail = Math.min(Math.max(0, (+req.query.detail) | 0), ServerConfig.limits.maxOutputSizeInVoxelCountByPrecisionLevel.length - 1)
+ const isCartesian = (req.query.space || '').toLowerCase() !== 'fractional';
+
+ const box: Data.QueryParamsBox = isCell
+ ? { kind: 'Cell' }
+ : (isCartesian
+ ? { kind: 'Cartesian', a: Coords.cartesian(a[0], a[1], a[2]), b: Coords.cartesian(b[0], b[1], b[2]) }
+ : { kind: 'Fractional', a: Coords.fractional(a[0], a[1], a[2]), b: Coords.fractional(b[0], b[1], b[2]) });
+
+ const asBinary = (req.query.encoding || '').toLowerCase() !== 'cif';
+ const sourceFilename = mapFile(req.params.source, req.params.id)!;
+
+ return {
+ sourceFilename,
+ sourceId: `${req.params.source}/${req.params.id}`,
+ asBinary,
+ box,
+ detail
+ };
+}
+
+async function queryBox(req: express.Request, res: express.Response, params: Data.QueryParams) {
+ if (validateSourndAndId(req, res)) {
+ return;
+ }
+
+ const outputFilename = Api.getOutputFilename(req.params.source, req.params.id, params);
+ const response = wrapResponse(outputFilename, res);
+
+ try {
+ if (!params.sourceFilename) {
+ response.do404();
+ return;
+ }
+
+ let ok = await Api.queryBox(params, () => response);
+ if (!ok) {
+ response.do404();
+ return;
+ }
+ } catch (e) {
+ Logger.errorPlain(`Query Box ${JSON.stringify(req.params || {})} | ${JSON.stringify(req.query || {})}`, e);
+ response.do404();
+ } finally {
+ response.end();
+ queryDone();
+ }
+}
+
+function queryDone() {
+ if (State.shutdownOnZeroPending) {
+ process.exit(0);
+ }
+}
\ No newline at end of file
--
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