From a755ed441e98c0df94d6e0e9e8c809979bcaca92 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Mon, 26 Oct 2020 15:37:52 +0100
Subject: [PATCH] alpha-orbitals: data model tweak
---
README.md | 1 +
src/examples/alpha-orbitals/example-data.ts | 304 +++++++++----------
src/extensions/alpha-orbitals/collocation.ts | 95 +++---
src/extensions/alpha-orbitals/cubes.ts | 6 +-
src/extensions/alpha-orbitals/orbitals.ts | 2 +
5 files changed, 203 insertions(+), 205 deletions(-)
diff --git a/README.md b/README.md
index 75cf85d20..7721d1092 100644
--- a/README.md
+++ b/README.md
@@ -177,3 +177,4 @@ Funding sources include but are not limited to:
* [RCSB PDB](https://www.rcsb.org) funding by a grant [DBI-1338415; PI: SK Burley] from the NSF, the NIH, and the US DoE
* [PDBe, EMBL-EBI](https://pdbe.org)
* [CEITEC](https://www.ceitec.eu/)
+* [EntosAI](https://www.entos.ai) (``alpha-orbitals`` extension)
diff --git a/src/examples/alpha-orbitals/example-data.ts b/src/examples/alpha-orbitals/example-data.ts
index ff4a87270..2cf7c6071 100644
--- a/src/examples/alpha-orbitals/example-data.ts
+++ b/src/examples/alpha-orbitals/example-data.ts
@@ -175,7 +175,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987538,
@@ -196,7 +196,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294427,
@@ -226,7 +226,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
@@ -247,7 +247,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -277,7 +277,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
@@ -298,7 +298,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -328,7 +328,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
@@ -349,7 +349,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -379,7 +379,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
@@ -400,7 +400,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -430,7 +430,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
@@ -451,7 +451,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -481,7 +481,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -502,7 +502,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -532,7 +532,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -553,7 +553,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -583,7 +583,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -604,7 +604,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -634,7 +634,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -655,7 +655,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -685,7 +685,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -706,7 +706,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -736,7 +736,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -757,7 +757,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -787,7 +787,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -808,7 +808,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -838,7 +838,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -859,7 +859,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -889,7 +889,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -910,7 +910,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -940,7 +940,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -961,7 +961,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -991,7 +991,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1012,7 +1012,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1042,7 +1042,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1063,7 +1063,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1093,7 +1093,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1114,7 +1114,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1144,7 +1144,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1165,7 +1165,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1195,7 +1195,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1216,7 +1216,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1246,7 +1246,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1267,7 +1267,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1297,7 +1297,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1318,7 +1318,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1348,7 +1348,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1369,7 +1369,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1399,7 +1399,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1420,7 +1420,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1450,7 +1450,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1471,7 +1471,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1501,7 +1501,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1522,7 +1522,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1552,7 +1552,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1573,7 +1573,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1603,7 +1603,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1624,7 +1624,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1654,7 +1654,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1675,7 +1675,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1705,7 +1705,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1726,7 +1726,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1756,7 +1756,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1777,7 +1777,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1807,7 +1807,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1828,7 +1828,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1858,7 +1858,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1879,7 +1879,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1909,7 +1909,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1930,7 +1930,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -1960,7 +1960,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -1981,7 +1981,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2011,7 +2011,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -2032,7 +2032,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2062,7 +2062,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -2083,7 +2083,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2113,7 +2113,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -2134,7 +2134,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2164,7 +2164,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -2185,7 +2185,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2215,7 +2215,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987537,
@@ -2236,7 +2236,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 1,
+ 'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
@@ -2266,7 +2266,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2287,7 +2287,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2323,7 +2323,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2344,7 +2344,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2380,7 +2380,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2401,7 +2401,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2437,7 +2437,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2458,7 +2458,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2494,7 +2494,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2515,7 +2515,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2551,7 +2551,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2572,7 +2572,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2608,7 +2608,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2629,7 +2629,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2665,7 +2665,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2686,7 +2686,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2722,7 +2722,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2743,7 +2743,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2779,7 +2779,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2800,7 +2800,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2836,7 +2836,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2857,7 +2857,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2893,7 +2893,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2914,7 +2914,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -2950,7 +2950,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -2971,7 +2971,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3007,7 +3007,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3028,7 +3028,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3064,7 +3064,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3085,7 +3085,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3121,7 +3121,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3142,7 +3142,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3178,7 +3178,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3199,7 +3199,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3235,7 +3235,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3256,7 +3256,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3292,7 +3292,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3313,7 +3313,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3349,7 +3349,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3370,7 +3370,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3406,7 +3406,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3427,7 +3427,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3463,7 +3463,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3484,7 +3484,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3520,7 +3520,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3541,7 +3541,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3577,7 +3577,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3598,7 +3598,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3634,7 +3634,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3655,7 +3655,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3691,7 +3691,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3712,7 +3712,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3748,7 +3748,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3769,7 +3769,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3805,7 +3805,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3826,7 +3826,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3862,7 +3862,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3883,7 +3883,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3919,7 +3919,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3940,7 +3940,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -3976,7 +3976,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -3997,7 +3997,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -4033,7 +4033,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -4054,7 +4054,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -4090,7 +4090,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -4111,7 +4111,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -4147,7 +4147,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -4168,7 +4168,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
@@ -4204,7 +4204,7 @@ export const DemoOrbitals = {
],
'shells': [
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
@@ -4225,7 +4225,7 @@ export const DemoOrbitals = {
]
},
{
- 'angularMomentum': 0,
+ 'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
diff --git a/src/extensions/alpha-orbitals/collocation.ts b/src/extensions/alpha-orbitals/collocation.ts
index b202f88d3..be99f52eb 100644
--- a/src/extensions/alpha-orbitals/collocation.ts
+++ b/src/extensions/alpha-orbitals/collocation.ts
@@ -1,13 +1,15 @@
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
+ * Inspired by https://github.com/dgasmith/gau2grid.
+ *
* @author David Sehnal <david.sehnal@gmail.com>
*/
import { Vec3 } from '../../mol-math/linear-algebra';
import { RuntimeContext } from '../../mol-task';
import { arrayMin } from '../../mol-util/array';
-import { Basis, CubeGridInfo, SphericalElectronShell } from './cubes';
+import { Basis, CubeGridInfo } from './cubes';
import {
normalizeBasicOrder,
SphericalFunctions,
@@ -36,7 +38,14 @@ export async function sphericalCollocation(
for (const atom of basis.atoms) {
for (const shell of atom.shells) {
- baseCount += 2 * shell.angularMomentum + 1;
+ for (const L of shell.angularMomentum) {
+ if (L > 4) {
+ // TODO: will L > 4 be required? Would need to precompute more functions in that case.
+ throw new Error('Angular momentum L > 4 not supported.');
+ }
+
+ baseCount += 2 * L + 1;
+ }
}
}
@@ -45,36 +54,34 @@ export async function sphericalCollocation(
let baseIndex = 0;
for (const atom of basis.atoms) {
for (const shell of atom.shells) {
- const L = shell.angularMomentum;
-
- if (L > 4) {
- // TODO: will L > 4 be required? Would need to precompute more functions in that case.
- throw new Error('Angular momentum L > 4 not supported.');
- }
-
- const alpha = normalizeBasicOrder(
- L,
- alphaOrbitals.slice(baseIndex, baseIndex + 2 * L + 1),
- sphericalOrder
- );
- baseIndex += 2 * L + 1;
-
- collocationBasis(
- matrix,
- grid,
- atom.center,
- cutoffThreshold,
- alpha,
- shell
- );
-
- if (taskCtx.shouldUpdate) {
- await taskCtx.update({
- message: 'Computing...',
- current: baseIndex,
- max: baseCount,
- isIndeterminate: false,
- });
+ let amIndex = 0;
+ for (const L of shell.angularMomentum) {
+ const alpha = normalizeBasicOrder(
+ L,
+ alphaOrbitals.slice(baseIndex, baseIndex + 2 * L + 1),
+ sphericalOrder
+ );
+ baseIndex += 2 * L + 1;
+
+ collocationBasis(
+ matrix,
+ grid,
+ L,
+ shell.coefficients[amIndex++],
+ shell.exponents,
+ atom.center,
+ cutoffThreshold,
+ alpha
+ );
+
+ if (taskCtx.shouldUpdate) {
+ await taskCtx.update({
+ message: 'Computing...',
+ current: baseIndex,
+ max: baseCount,
+ isIndeterminate: false,
+ });
+ }
}
}
}
@@ -85,15 +92,14 @@ export async function sphericalCollocation(
function collocationBasis(
matrix: Float32Array,
grid: CubeGridInfo,
+ L: number,
+ coefficients: number[],
+ exponents: number[],
center: Vec3,
cutoffThreshold: number,
- alpha: number[],
- shell: SphericalElectronShell
+ alpha: number[]
) {
- const L = shell.angularMomentum;
- const exponents = shell.exponents;
const ncoeff = exponents.length;
- const coefficients: number[] = sumCoefficients(shell.coefficients);
const sphericalFunc = SphericalFunctions[L];
const cx = center[0],
@@ -152,21 +158,6 @@ function collocationBasis(
}
}
-function sumCoefficients(coefficients: number[][]) {
- if (coefficients.length === 1) return coefficients[0];
-
- const ret: number[] = [];
- const len = coefficients[0].length;
- for (let i = 0; i < len; i++) ret[i] = 0;
-
- for (let j = 0; j < coefficients.length; j++) {
- const row = coefficients[j];
- for (let i = 0; i < len; i++) ret[i] += row[i];
- }
-
- return ret;
-}
-
function getRadiusBox(grid: CubeGridInfo, center: Vec3, radius: number) {
const r = Vec3.create(radius, radius, radius);
const min = Vec3.scaleAndAdd(Vec3(), center, r, -1);
diff --git a/src/extensions/alpha-orbitals/cubes.ts b/src/extensions/alpha-orbitals/cubes.ts
index e7eb4fb8e..bc9cbb93f 100644
--- a/src/extensions/alpha-orbitals/cubes.ts
+++ b/src/extensions/alpha-orbitals/cubes.ts
@@ -1,6 +1,8 @@
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
+ * Inspired by https://github.com/dgasmith/gau2grid.
+ *
* @author David Sehnal <david.sehnal@gmail.com>
*/
@@ -34,9 +36,11 @@ export interface Basis {
}[];
}
+// Note: generally contracted gaussians are currently not supported.
export interface SphericalElectronShell {
- angularMomentum: number;
exponents: number[];
+ angularMomentum: number[];
+ // number[] for each angular momentum
coefficients: number[][];
}
diff --git a/src/extensions/alpha-orbitals/orbitals.ts b/src/extensions/alpha-orbitals/orbitals.ts
index e246c2305..e36f54af1 100644
--- a/src/extensions/alpha-orbitals/orbitals.ts
+++ b/src/extensions/alpha-orbitals/orbitals.ts
@@ -1,6 +1,8 @@
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
+ * Inspired by https://github.com/dgasmith/gau2grid.
+ *
* @author David Sehnal <david.sehnal@gmail.com>
*/
--
GitLab