fix psf parser

src/mol-io/reader/_spec/psf.spec.ts

@@ -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

@@ -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)