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Commit fe5b8df2 authored by Berk Onat's avatar Berk Onat
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Added test data

parent f4390cb5
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pymolfile/molfile/libpymolfile.i
View file @ fe5b8df2
...@@ -168,9 +168,6 @@ PyObject * molfile_open(molfile_plugin_t* plugin, ) { ...@@ -168,9 +168,6 @@ PyObject * molfile_open(molfile_plugin_t* plugin, ) {
/* molfile_plugin_t */ /* molfile_plugin_t */
/* const char *filename_extension; */
/* /*
void *(* open_file_read)(const char *filepath, const char *filetype, void *(* open_file_read)(const char *filepath, const char *filetype,
int *natoms); int *natoms);
......
test/DPDP.nc 0 → 100755
View file @ fe5b8df2
File added
test/DPDP.parm7 0 → 100755
View file @ fe5b8df2
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5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01
6.30000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00
2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00
1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00
1.92160833E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00
1.98967620E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00
2.05948940E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.94080696E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00
2.09439600E+00 2.09439600E+00 2.19911580E+00 2.04203610E+00 2.09439600E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01
5.00000000E-01 4.00000000E-01 4.10000000E-01 2.00000000E-02 2.00000000E-02
8.00000000E-01 8.00000000E-02 1.55555556E-01 1.60000000E-01 1.50000000E-01
7.00000000E-02 1.00000000E-01 4.80000000E-01 4.50000000E-01 1.20000000E-01
4.50000000E-01 3.62500000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01
2.50000000E-01 1.66666667E-01 2.30000000E+00 1.05000000E+01 1.10000000E+00
1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00
1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00
2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 4.58000772E+00 5.29000796E+00 5.02000541E+00 5.81001158E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.78000508E+00 5.38999792E+00 5.76000788E+00
5.52000755E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
3.14159400E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05
8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05
8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05
1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03
1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04
6.20665997E+04 5.94667300E+01 3.25969625E+03 6.55825601E+03 8.59947003E+04
7.62451550E+04 4.77908183E+04 7.91627154E+04 8.90987508E+01 4.33325458E+03
5.71629601E+03 6.82786631E+04 7.91544157E+05 7.01803794E+05 4.71003287E+05
7.44975864E+05 1.40467023E+03 4.66922514E+04 6.00750218E+04 5.81803229E+05
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.41077189E+03 2.27401052E+04 2.01619733E+04 1.12780457E+04 2.01791425E+04
9.14716912E+00 8.79040886E+02 1.21014911E+03 1.45985502E+04 0.00000000E+00
2.01823541E+02
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02
5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02
1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02
2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01
9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01
1.13252061E+02 1.93248820E+00 1.43076527E+01 2.00642027E+01 1.18043746E+02
1.04660679E+02 1.03580945E+02 1.26451907E+02 2.33864085E+00 1.63092814E+01
1.85196588E+01 1.25287818E+02 6.93079947E+02 6.14502845E+02 6.29300710E+02
7.50714425E+02 1.79702257E+01 1.03606917E+02 1.16187983E+02 6.99746810E+02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.41257003E+00 6.13981767E+01 5.44372326E+01 5.08951803E+01 6.45756063E+01
7.57919667E-01 7.42992380E+00 8.61880722E+00 5.79323581E+01 0.00000000E+00
3.56012899E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 6 3 3 9 3 0 3 3 48
51 3 48 54 3 48 57 3 36 39
3 36 42 3 36 45 3 30 33 3
24 27 6 18 21 7 114 117 9 108
111 9 102 105 9 96 99 9 90 93
9 78 81 3 78 84 3 72 75 6
66 69 7 165 168 3 165 171 3 165
174 3 156 159 3 156 162 3 144 147
3 144 150 3 144 153 3 138 141 3
132 135 6 126 129 7 213 216 12 201
204 3 201 207 3 201 210 3 195 198
6 189 192 6 183 186 7 246 249 12
237 240 6 237 243 6 231 234 6 225
228 7 288 291 6 279 282 3 279 285
3 270 273 3 270 276 3 261 264 6
261 267 6 306 309 6 306 312 6 300
303 7 369 372 14 369 375 14 369 378
14 360 363 15 360 366 15 351 354 3
351 357 3 342 345 3 342 348 3 333
336 3 333 339 3 327 330 6 321 324
7 417 420 12 405 408 3 405 411 3
405 414 3 399 402 6 393 396 6 387
390 7 480 483 9 474 477 9 468 471
12 459 462 9 453 456 9 441 444 3
441 447 3 435 438 6 429 432 7 522
525 12 510 513 3 510 516 3 510 519
3 504 507 6 498 501 6 492 495 7
555 558 3 555 561 3 546 549 3 546
552 3 540 543 6 534 537 7 609 612
3 609 615 3 609 618 3 597 600 3
597 603 3 597 606 3 591 594 3 585
588 6 579 582 7 657 660 6 648 651
3 648 654 3 639 642 3 639 645 3
630 633 6 630 636 6 675 678 6 675
681 6 669 672 7 738 741 14 738 744
14 738 747 14 729 732 15 729 735 15
720 723 3 720 726 3 711 714 3 711
717 3 702 705 3 702 708 3 696 699
6 690 693 7 804 807 14 804 810 14
804 813 14 795 798 15 795 801 15 786
789 3 786 792 3 777 780 3 777 783
3 768 771 3 768 774 3 762 765 6
756 759 7 861 864 3 861 867 3 861
870 3 852 855 3 852 858 3 840 843
3 840 846 3 840 849 3 834 837 3
828 831 6 822 825 7 918 921 3 918
924 3 918 927 3 906 909 3 906 912
3 906 915 3 900 903 3 891 894 3
891 897 3 885 888 6 879 882 7 972
975 7 972 978 7 957 960 3 957 963
3 948 951 3 948 954 3 942 945 6
936 939 7 987 990 7 987 993 7
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
12 15 1 12 18 2 3 12 4 60
63 1 60 66 2 30 36 5 30 48
5 24 30 5 24 60 4 18 24 8
120 123 1 120 126 2 108 114 10 102
108 10 96 102 10 90 96 10 87 90
10 87 114 10 78 87 11 72 78 5
72 120 4 66 72 8 177 180 1 177
183 2 156 165 5 138 144 5 138 156
5 132 138 5 132 177 4 126 132 8
219 222 1 219 225 2 195 201 5 195
213 13 189 195 5 189 219 4 183 189
8 252 255 1 252 258 2 237 246 13
231 237 5 231 252 4 225 231 8 294
297 1 294 300 2 288 294 4 279 288
5 270 279 5 261 270 5 258 261 8
258 288 8 315 318 1 315 321 2 306
315 4 300 306 8 381 384 1 381 387
2 360 369 16 351 360 5 342 351 5
333 342 5 327 333 5 327 381 4 321
327 8 423 426 1 423 429 2 399 405
5 399 417 13 393 399 5 393 423 4
387 393 8 486 489 1 486 492 2 474
480 10 465 468 17 465 474 18 459 465
18 453 459 10 450 453 10 450 480 10
441 450 11 435 441 5 435 486 4 429
435 8 528 531 1 528 534 2 504 510
5 504 522 13 498 504 5 498 528 4
492 498 8 573 576 1 573 579 2 564
567 19 564 570 19 555 564 4 546 555
5 540 546 5 540 573 4 534 540 8
621 624 1 621 627 2 591 597 5 591
609 5 585 591 5 585 621 4 579 585
8 663 666 1 663 669 2 657 663 4
648 657 5 639 648 5 630 639 5 627
630 8 627 657 8 684 687 1 684 690
2 675 684 4 669 675 8 750 753 1
750 756 2 729 738 16 720 729 5 711
720 5 702 711 5 696 702 5 696 750
4 690 696 8 816 819 1 816 822 2
795 804 16 786 795 5 777 786 5 768
777 5 762 768 5 762 816 4 756 762
8 873 876 1 873 879 2 852 861 5
834 840 5 834 852 5 828 834 5 828
873 4 822 828 8 930 933 1 930 936
2 900 906 5 900 918 5 891 900 5
885 891 5 885 930 4 879 885 8 981
984 1 981 987 2 966 969 1 966 972
2 957 966 4 948 957 5 942 948 5
942 981 4 936 942 8
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
12 18 21 2 9 3 12 4 6 3
9 5 6 3 12 4 0 3 6 5
0 3 9 5 0 3 12 4 60 66
69 2 54 48 57 5 51 48 54 5
51 48 57 5 42 36 45 5 39 36
42 5 39 36 45 5 33 30 36 9
33 30 48 9 30 36 39 9 30 36
42 9 30 36 45 9 30 48 51 9
30 48 54 9 30 48 57 9 27 24
30 11 27 24 60 12 24 30 33 9
21 18 24 13 18 24 27 14 120 126
129 2 111 108 114 17 108 114 117 17
105 102 108 17 102 108 111 17 99 96
102 17 96 102 105 17 93 90 96 17
90 96 99 17 87 90 93 17 87 114
117 17 84 78 87 19 81 78 84 5
81 78 87 19 75 72 78 11 75 72
120 12 72 78 81 9 72 78 84 9
69 66 72 13 66 72 75 14 177 183
186 2 171 165 174 5 168 165 171 5
168 165 174 5 162 156 165 9 159 156
162 5 159 156 165 9 156 165 168 9
156 165 171 9 156 165 174 9 150 144
153 5 147 144 150 5 147 144 153 5
141 138 144 9 141 138 156 9 138 144
147 9 138 144 150 9 138 144 153 9
138 156 159 9 138 156 162 9 135 132
138 11 135 132 177 12 132 138 141 9
129 126 132 13 126 132 135 14 219 225
228 2 207 201 210 5 204 201 207 5
204 201 210 5 198 195 201 11 198 195
213 23 195 201 204 9 195 201 207 9
195 201 210 9 195 213 216 24 192 189
195 11 192 189 219 12 189 195 198 11
186 183 189 13 183 189 192 14 243 237
246 23 240 237 243 25 240 237 246 23
237 246 249 24 234 231 237 11 234 231
252 12 231 237 240 11 231 237 243 11
228 225 231 13 225 231 234 14 294 300
303 2 291 288 294 12 285 279 288 9
282 279 285 5 282 279 288 9 279 288
291 11 276 270 279 9 273 270 276 5
273 270 279 9 270 279 282 9 270 279
285 9 267 261 270 11 264 261 267 25
264 261 270 11 261 270 273 9 261 270
276 9 258 261 264 14 258 261 267 14
258 288 291 14 315 321 324 2 312 306
315 12 309 306 312 25 309 306 315 12
303 300 306 13 300 306 309 14 300 306
312 14 381 387 390 2 375 369 378 27
372 369 375 27 372 369 378 27 366 360
369 28 363 360 366 29 363 360 369 28
360 369 372 30 360 369 375 30 360 369
378 30 357 351 360 9 354 351 357 5
354 351 360 9 351 360 363 31 351 360
366 31 348 342 351 9 345 342 348 5
345 342 351 9 342 351 354 9 342 351
357 9 339 333 342 9 336 333 339 5
336 333 342 9 333 342 345 9 333 342
348 9 330 327 333 11 330 327 381 12
327 333 336 9 327 333 339 9 324 321
327 13 321 327 330 14 423 429 432 2
411 405 414 5 408 405 411 5 408 405
414 5 402 399 405 11 402 399 417 23
399 405 408 9 399 405 411 9 399 405
414 9 399 417 420 24 396 393 399 11
396 393 423 12 393 399 402 11 390 387
393 13 387 393 396 14 486 492 495 2
477 474 480 17 474 480 483 17 465 468
471 34 465 474 477 35 462 459 465 35
456 453 459 17 453 459 462 17 450 453
456 17 450 480 483 17 447 441 450 19
444 441 447 5 444 441 450 19 438 435
441 11 438 435 486 12 435 441 444 9
435 441 447 9 432 429 435 13 429 435
438 14 528 534 537 2 516 510 519 5
513 510 516 5 513 510 519 5 507 504
510 11 507 504 522 23 504 510 513 9
504 510 516 9 504 510 519 9 504 522
525 24 501 498 504 11 501 498 528 12
498 504 507 11 495 492 498 13 492 498
501 14 573 579 582 2 561 555 564 4
558 555 561 5 558 555 564 4 552 546
555 9 549 546 552 5 549 546 555 9
546 555 558 9 546 555 561 9 543 540
546 11 543 540 573 12 540 546 549 9
540 546 552 9 537 534 540 13 534 540
543 14 615 609 618 5 612 609 615 5
612 609 618 5 603 597 606 5 600 597
603 5 600 597 606 5 594 591 597 9
594 591 609 9 591 597 600 9 591 597
603 9 591 597 606 9 591 609 612 9
591 609 615 9 591 609 618 9 588 585
591 11 588 585 621 12 585 591 594 9
582 579 585 13 579 585 588 14 663 669
672 2 660 657 663 12 654 648 657 9
651 648 654 5 651 648 657 9 648 657
660 11 645 639 648 9 642 639 645 5
642 639 648 9 639 648 651 9 639 648
654 9 636 630 639 11 633 630 636 25
633 630 639 11 630 639 642 9 630 639
645 9 627 630 633 14 627 630 636 14
627 657 660 14 684 690 693 2 681 675
684 12 678 675 681 25 678 675 684 12
672 669 675 13 669 675 678 14 669 675
681 14 750 756 759 2 744 738 747 27
741 738 744 27 741 738 747 27 735 729
738 28 732 729 735 29 732 729 738 28
729 738 741 30 729 738 744 30 729 738
747 30 726 720 729 9 723 720 726 5
723 720 729 9 720 729 732 31 720 729
735 31 717 711 720 9 714 711 717 5
714 711 720 9 711 720 723 9 711 720
726 9 708 702 711 9 705 702 708 5
705 702 711 9 702 711 714 9 702 711
717 9 699 696 702 11 699 696 750 12
696 702 705 9 696 702 708 9 693 690
696 13 690 696 699 14 816 822 825 2
810 804 813 27 807 804 810 27 807 804
813 27 801 795 804 28 798 795 801 29
798 795 804 28 795 804 807 30 795 804
810 30 795 804 813 30 792 786 795 9
789 786 792 5 789 786 795 9 786 795
798 31 786 795 801 31 783 777 786 9
780 777 783 5 780 777 786 9 777 786
789 9 777 786 792 9 774 768 777 9
771 768 774 5 771 768 777 9 768 777
780 9 768 777 783 9 765 762 768 11
765 762 816 12 762 768 771 9 762 768
774 9 759 756 762 13 756 762 765 14
873 879 882 2 867 861 870 5 864 861
867 5 864 861 870 5 858 852 861 9
855 852 858 5 855 852 861 9 852 861
864 9 852 861 867 9 852 861 870 9
846 840 849 5 843 840 846 5 843 840
849 5 837 834 840 9 837 834 852 9
834 840 843 9 834 840 846 9 834 840
849 9 834 852 855 9 834 852 858 9
831 828 834 11 831 828 873 12 828 834
837 9 825 822 828 13 822 828 831 14
930 936 939 2 924 918 927 5 921 918
924 5 921 918 927 5 912 906 915 5
909 906 912 5 909 906 915 5 903 900
906 9 903 900 918 9 900 906 909 9
900 906 912 9 900 906 915 9 900 918
921 9 900 918 924 9 900 918 927 9
897 891 900 9 894 891 897 5 894 891
900 9 891 900 903 9 888 885 891 11
888 885 930 12 885 891 894 9 885 891
897 9 882 879 885 13 879 885 888 14
981 987 990 2 981 987 993 2 975 972
978 40 966 972 975 2 966 972 978 2
963 957 966 4 960 957 963 5 960 957
966 4 954 948 957 9 951 948 954 5
951 948 957 9 948 957 960 9 948 957
963 9 945 942 948 11 945 942 981 12
942 948 951 9 942 948 954 9 939 936
942 13 936 942 945 14 990 987 993 40
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
15 12 18 1 12 18 24 3 3 12
15 6 3 12 18 7 63 60 66 1
60 66 72 3 36 30 48 8 30 24
60 10 24 30 36 8 24 30 48 8
24 60 63 6 24 60 66 7 18 24
30 15 18 24 60 16 123 120 126 1
120 126 132 3 102 108 114 18 96 102
108 18 90 87 114 18 90 96 102 18
87 90 96 18 87 114 108 18 78 72