Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
M
Molstar
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Package registry
Container registry
Model registry
Operate
Environments
Terraform modules
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Terms and privacy
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Michal Malý
Molstar
Commits
ebc1af83
Commit
ebc1af83
authored
6 years ago
by
Alexander Rose
Browse files
Options
Downloads
Patches
Plain Diff
wip, computeStructureGaussianDensity
parent
7ef36dbe
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
src/mol-repr/structure/visual/util/gaussian.ts
+16
-8
16 additions, 8 deletions
src/mol-repr/structure/visual/util/gaussian.ts
with
16 additions
and
8 deletions
src/mol-repr/structure/visual/util/gaussian.ts
+
16
−
8
View file @
ebc1af83
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018
-2019
mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
...
...
@@ -23,6 +23,16 @@ export const GaussianDensityParams = {
export
const
DefaultGaussianDensityProps
=
PD
.
getDefaultValues
(
GaussianDensityParams
)
export
type
GaussianDensityProps
=
typeof
DefaultGaussianDensityProps
export
const
GaussianDensityTextureParams
=
{
resolution
:
PD
.
Numeric
(
1
,
{
min
:
0.1
,
max
:
10
,
step
:
0.1
}),
radiusOffset
:
PD
.
Numeric
(
0
,
{
min
:
0
,
max
:
10
,
step
:
0.1
}),
smoothness
:
PD
.
Numeric
(
1.5
,
{
min
:
0.5
,
max
:
2.5
,
step
:
0.1
}),
}
export
const
DefaultGaussianDensityTextureProps
=
PD
.
getDefaultValues
(
GaussianDensityTextureParams
)
export
type
GaussianDensityTextureProps
=
typeof
DefaultGaussianDensityTextureProps
//
function
getConformation
(
unit
:
Unit
)
{
switch
(
unit
.
kind
)
{
case
Unit
.
Kind
.
Atomic
:
return
unit
.
model
.
atomicConformation
...
...
@@ -101,15 +111,13 @@ function getStructureConformationAndRadius(structure: Structure) {
return
{
position
,
radius
}
}
export
const
GaussianDensityTextureParams
=
{
resolution
:
PD
.
Numeric
(
1
,
{
min
:
0.1
,
max
:
10
,
step
:
0.1
}),
radiusOffset
:
PD
.
Numeric
(
0
,
{
min
:
0
,
max
:
10
,
step
:
0.1
}),
smoothness
:
PD
.
Numeric
(
1.5
,
{
min
:
0.5
,
max
:
2.5
,
step
:
0.1
}),
export
function
computeStructureGaussianDensity
(
structure
:
Structure
,
props
:
GaussianDensityProps
,
webgl
?:
WebGLContext
)
{
const
{
position
,
radius
}
=
getStructureConformationAndRadius
(
structure
)
return
Task
.
create
(
'
Gaussian Density
'
,
async
ctx
=>
{
return
await
GaussianDensity
(
ctx
,
position
,
structure
.
lookup3d
.
boundary
.
box
,
radius
,
props
,
webgl
);
});
}
export
const
DefaultGaussianDensityTextureProps
=
PD
.
getDefaultValues
(
GaussianDensityTextureParams
)
export
type
GaussianDensityTextureProps
=
typeof
DefaultGaussianDensityTextureProps
// TODO calculate by combining unit volumes
export
function
computeStructureGaussianDensityTexture
(
structure
:
Structure
,
props
:
GaussianDensityTextureProps
,
webgl
:
WebGLContext
,
texture
?:
Texture
)
{
const
{
position
,
radius
}
=
getStructureConformationAndRadius
(
structure
)
return
Task
.
create
(
'
Gaussian Density
'
,
async
ctx
=>
{
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment