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Commit a57a9f03 authored by Alexander Rose's avatar Alexander Rose
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fix psf parser

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src/mol-io/reader/_spec/psf.spec.ts
+ 58
− 58
View file @ a57a9f03
......@@ -8,66 +8,66 @@ import { parsePsf } from '../psf/parser';
const psfString = `PSF CMAP CHEQ
2 !NTITLE
* BETA HARPIN IN IMPLICIT SOLVENT
* DATE: 11/22/10 16:54: 9 CREATED BY USER: aokur
2 !NTITLE
* BETA HARPIN IN IMPLICIT SOLVENT
* DATE: 11/22/10 16:54: 9 CREATED BY USER: aokur
42 !NATOM
1 ALA3 1 ALA CAY 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
2 ALA3 1 ALA HY1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
3 ALA3 1 ALA HY2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
4 ALA3 1 ALA HY3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
5 ALA3 1 ALA CY 20 0.510000 12.0110 0 0.00000 -0.301140E-02
6 ALA3 1 ALA OY 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
7 ALA3 1 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
8 ALA3 1 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
9 ALA3 1 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
10 ALA3 1 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
11 ALA3 1 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
12 ALA3 1 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
13 ALA3 1 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
14 ALA3 1 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
15 ALA3 1 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
16 ALA3 1 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
17 ALA3 2 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
18 ALA3 2 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
19 ALA3 2 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
20 ALA3 2 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
21 ALA3 2 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
22 ALA3 2 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
23 ALA3 2 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
24 ALA3 2 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
25 ALA3 2 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
26 ALA3 2 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
27 ALA3 3 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
28 ALA3 3 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
29 ALA3 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
30 ALA3 3 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
31 ALA3 3 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
32 ALA3 3 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
33 ALA3 3 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
34 ALA3 3 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
35 ALA3 3 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
36 ALA3 3 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
37 ALA3 3 ALA NT 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
38 ALA3 3 ALA HNT 1 0.310000 1.00800 0 0.00000 -0.301140E-02
39 ALA3 3 ALA CAT 24 -0.110000 12.0110 0 0.00000 -0.301140E-02
40 ALA3 3 ALA HT1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
41 ALA3 3 ALA HT2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
42 ALA3 3 ALA HT3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
42 !NATOM
1 ALA3 1 ALA CAY 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
2 ALA3 1 ALA HY1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
3 ALA3 1 ALA HY2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
4 ALA3 1 ALA HY3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
5 ALA3 1 ALA CY 20 0.510000 12.0110 0 0.00000 -0.301140E-02
6 ALA3 1 ALA OY 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
7 ALA3 1 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
8 ALA3 1 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
9 ALA3 1 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
10 ALA3 1 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
11 ALA3 1 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
12 ALA3 1 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
13 ALA3 1 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
14 ALA3 1 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
15 ALA3 1 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
16 ALA3 1 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
17 ALA3 2 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
18 ALA3 2 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
19 ALA3 2 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
20 ALA3 2 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
21 ALA3 2 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
22 ALA3 2 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
23 ALA3 2 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
24 ALA3 2 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
25 ALA3 2 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
26 ALA3 2 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
27 ALA3 3 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
28 ALA3 3 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
29 ALA3 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
30 ALA3 3 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
31 ALA3 3 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
32 ALA3 3 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
33 ALA3 3 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
34 ALA3 3 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
35 ALA3 3 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
36 ALA3 3 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
37 ALA3 3 ALA NT 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
38 ALA3 3 ALA HNT 1 0.310000 1.00800 0 0.00000 -0.301140E-02
39 ALA3 3 ALA CAT 24 -0.110000 12.0110 0 0.00000 -0.301140E-02
40 ALA3 3 ALA HT1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
41 ALA3 3 ALA HT2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
42 ALA3 3 ALA HT3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
41 !NBOND: bonds
5 1 5 7 1 2 1 3
1 4 6 5 11 9 7 8
7 9 15 9 15 17 9 10
11 12 11 13 11 14 16 15
21 19 17 18 17 19 25 19
25 27 19 20 21 22 21 23
21 24 26 25 31 29 27 28
27 29 35 29 29 30 31 32
31 33 31 34 36 35 35 37
37 38 37 39 39 40 39 41
39 42
41 !NBOND: bonds
5 1 5 7 1 2 1 3
1 4 6 5 11 9 7 8
7 9 15 9 15 17 9 10
11 12 11 13 11 14 16 15
21 19 17 18 17 19 25 19
25 27 19 20 21 22 21 23
21 24 26 25 31 29 27 28
27 29 35 29 29 30 31 32
31 33 31 34 36 35 35 37
37 38 37 39 39 40 39 41
39 42
`
describe('psf reader', () => {
......
src/mol-io/reader/psf/parser.ts
+ 1
− 1
View file @ a57a9f03
......@@ -151,7 +151,7 @@ async function parseInternal(data: string, ctx: RuntimeContext): Promise<Result<
const id = readLine(state.tokenizer).trim()
while(tokenizer.tokenEnd < tokenizer.length) {
const line = readLine(state.tokenizer)
const line = readLine(state.tokenizer).trim()
if (line.includes('!NTITLE')) {
const numTitle = parseInt(line.split(reWhitespace)[0])
title = parseTitle(state, numTitle)
......
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