Commit fe5b8df2 authored by Berk Onat's avatar Berk Onat
Browse files

Added test data

parent f4390cb5
......@@ -168,9 +168,6 @@ PyObject * molfile_open(molfile_plugin_t* plugin, ) {
/* molfile_plugin_t */
/* const char *filename_extension; */
/*
void *(* open_file_read)(const char *filepath, const char *filetype,
int *natoms);
......
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[Test Data]
These test files are taken from SimpleTraj package.
Please see SimpleTraj at https://github.com/arose/simpletraj
File added
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ATOM 1 CAY ALA A 1 5.970 6.492 1.019 0.00 0.00 ALA3
ATOM 2 HY1 ALA A 1 4.860 6.444 1.024 0.00 0.00 ALA3
ATOM 3 HY2 ALA A 1 6.240 7.187 0.196 0.00 0.00 ALA3
ATOM 4 HY3 ALA A 1 6.602 6.764 1.892 0.00 0.00 ALA3
ATOM 5 CY ALA A 1 6.330 5.043 0.603 0.00 0.00 ALA3
ATOM 6 OY ALA A 1 5.783 4.117 1.223 0.00 0.00 ALA3
ATOM 7 N ALA A 1 7.324 4.934 -0.245 0.00 0.00 ALA3
ATOM 8 HN ALA A 1 7.527 5.760 -0.766 0.00 0.00 ALA3
ATOM 9 CA ALA A 1 8.178 3.827 -0.406 0.00 0.00 ALA3
ATOM 10 HA ALA A 1 8.104 3.082 0.372 0.00 0.00 ALA3
ATOM 11 CB ALA A 1 7.947 3.037 -1.699 0.00 0.00 ALA3
ATOM 12 HB1 ALA A 1 8.770 2.372 -2.039 0.00 0.00 ALA3
ATOM 13 HB2 ALA A 1 7.003 2.461 -1.806 0.00 0.00 ALA3
ATOM 14 HB3 ALA A 1 8.089 3.822 -2.472 0.00 0.00 ALA3
ATOM 15 C ALA A 1 9.604 4.361 -0.473 0.00 0.00 ALA3
ATOM 16 O ALA A 1 9.868 5.574 -0.554 0.00 0.00 ALA3
ATOM 17 N ALA A 2 10.512 3.338 -0.396 0.00 0.00 ALA3
ATOM 18 HN ALA A 2 10.077 2.443 -0.445 0.00 0.00 ALA3
ATOM 19 CA ALA A 2 11.947 3.411 -0.279 0.00 0.00 ALA3
ATOM 20 HA ALA A 2 12.364 2.415 -0.262 0.00 0.00 ALA3
ATOM 21 CB ALA A 2 12.534 4.353 -1.374 0.00 0.00 ALA3
ATOM 22 HB1 ALA A 2 13.627 4.173 -1.463 0.00 0.00 ALA3
ATOM 23 HB2 ALA A 2 12.110 4.136 -2.378 0.00 0.00 ALA3
ATOM 24 HB3 ALA A 2 12.329 5.431 -1.203 0.00 0.00 ALA3
ATOM 25 C ALA A 2 12.240 3.865 1.115 0.00 0.00 ALA3
ATOM 26 O ALA A 2 12.440 2.973 1.982 0.00 0.00 ALA3
ATOM 27 N ALA A 3 12.366 5.182 1.390 0.00 0.00 ALA3
ATOM 28 HN ALA A 3 12.205 5.750 0.586 0.00 0.00 ALA3
ATOM 29 CA ALA A 3 12.914 5.631 2.606 0.00 0.00 ALA3
ATOM 30 HA ALA A 3 13.699 4.959 2.918 0.00 0.00 ALA3
ATOM 31 CB ALA A 3 13.456 7.019 2.256 0.00 0.00 ALA3
ATOM 32 HB1 ALA A 3 14.373 7.226 2.848 0.00 0.00 ALA3
ATOM 33 HB2 ALA A 3 13.692 7.170 1.181 0.00 0.00 ALA3
ATOM 34 HB3 ALA A 3 12.676 7.790 2.433 0.00 0.00 ALA3
ATOM 35 C ALA A 3 11.769 5.679 3.617 0.00 0.00 ALA3
ATOM 36 O ALA A 3 10.645 5.644 3.125 0.00 0.00 ALA3
ATOM 37 NT ALA A 3 11.923 5.593 4.992 0.00 0.00 ALA3
ATOM 38 HNT ALA A 3 11.160 5.497 5.625 0.00 0.00 ALA3
ATOM 39 CAT ALA A 3 13.240 5.427 5.505 0.00 0.00 ALA3
ATOM 40 HT1 ALA A 3 13.976 4.860 4.896 0.00 0.00 ALA3
ATOM 41 HT2 ALA A 3 13.685 6.444 5.533 0.00 0.00 ALA3
ATOM 42 HT3 ALA A 3 13.269 5.116 6.571 0.00 0.00 ALA3
END
PSF CMAP CHEQ
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
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
72 !NTHETA: angles
2 1 3 2 1 4 2 1 5
3 1 4 3 1 5 4 1 5
1 5 6 1 5 7 6 5 7
5 7 8 5 7 9 8 7 9
7 9 10 7 9 11 7 9 15
10 9 11 10 9 15 11 9 15
9 11 12 9 11 13 9 11 14
12 11 13 12 11 14 13 11 14
9 15 16 9 15 17 16 15 17
15 17 18 15 17 19 18 17 19
17 19 20 17 19 21 17 19 25
20 19 21 20 19 25 21 19 25
19 21 22 19 21 23 19 21 24
22 21 23 22 21 24 23 21 24
19 25 26 19 25 27 26 25 27
25 27 28 25 27 29 28 27 29
27 29 30 27 29 31 27 29 35
30 29 31 30 29 35 31 29 35
29 31 32 29 31 33 29 31 34
32 31 33 32 31 34 33 31 34
29 35 36 29 35 37 36 35 37
35 37 38 35 37 39 38 37 39
37 39 40 37 39 41 37 39 42
40 39 41 40 39 42 41 39 42
91 !NPHI: dihedrals
1 5 7 8 1 5 7 9
2 1 5 6 2 1 5 7
3 1 5 6 3 1 5 7
4 1 5 6 4 1 5 7
5 7 9 10 5 7 9 11
5 7 9 15 6 5 7 8
6 5 7 9 7 9 11 12
7 9 11 13 7 9 11 14
7 9 15 16 7 9 15 17
8 7 9 10 8 7 9 11
8 7 9 15 9 15 17 18
9 15 17 19 10 9 11 12
10 9 11 13 10 9 11 14
10 9 15 16 10 9 15 17
11 9 15 16 11 9 15 17
12 11 9 15 13 11 9 15
14 11 9 15 15 17 19 20
15 17 19 21 15 17 19 25
16 15 17 18 16 15 17 19
17 19 21 22 17 19 21 23
17 19 21 24 17 19 25 26
17 19 25 27 18 17 19 20
18 17 19 21 18 17 19 25
19 25 27 28 19 25 27 29
20 19 21 22 20 19 21 23
20 19 21 24 20 19 25 26
20 19 25 27 21 19 25 26
21 19 25 27 22 21 19 25
23 21 19 25 24 21 19 25
25 27 29 30 25 27 29 31
25 27 29 35 26 25 27 28
26 25 27 29 27 29 31 32
27 29 31 33 27 29 31 34
27 29 35 36 27 29 35 37
28 27 29 30 28 27 29 31
28 27 29 35 29 35 37 38
29 35 37 39 30 29 31 32
30 29 31 33 30 29 31 34
30 29 35 36 30 29 35 37
31 29 35 36 31 29 35 37
32 31 29 35 33 31 29 35
34 31 29 35 35 37 39 40
35 37 39 41 35 37 39 42
36 35 37 38 36 35 37 39
38 37 39 40 38 37 39 41
38 37 39 42
11 !NIMPHI: impropers
5 1 7 6 7 5 9 8
15 9 17 16 9 7 15 11
17 15 19 18 25 19 27 26
19 17 25 21 27 25 29 28
29 27 35 31 37 35 39 38
35 29 37 36
4 !NDON: donors
7 8 17 18 27 28 37 38
4 !NACC: acceptors
6 5 16 15 26 25 36 35
0 !NNB
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
0 0
12 0 !NGRP NST2
0 1 0 4 1 0 6 1 0
10 1 0 14 1 0 16 1 0
20 1 0 24 1 0 26 1 0
30 1 0 34 1 0 36 1 0
1 !MOLNT
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1
0 0 !NUMLP NUMLPH
2 !NCRTERM: cross-terms
15 17 19 25 17 19 25 27
25 27 29 35 27 29 35 37
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