Skip to content

Commit

Permalink
fix tests of inpcrd format
Browse files Browse the repository at this point in the history
  • Loading branch information
@stefdoerr
stefdoerr committed Sep 25, 2024
1 parent c2ff4dc commit cf58f81
Show file tree
Hide file tree
Showing 2 changed files with 166 additions and 166 deletions.
166 changes: 83 additions & 83 deletions moleculekit/test-data/molecule-writers/mol.crd
View file
Original file line number Diff line number Diff line change
Expand Up @@ -15,79 +15,79 @@ Created with MoleculeKit
0.7100000 10.6639996 -8.9160004 2.8099999 10.3640003 -8.4919996
3.5350001 9.5530005 -8.5679998 3.1919999 11.4910002 -9.4809999
2.4690001 12.3030005 -9.4049997 4.1859999 11.8669996 -9.2379999
3.1910000 11.0979996 -10.4980001 2.8480000 10.8730001 -7.0029998
3.1910000 11.0979996 -10.4980001 2.8480000 10.8730001 -7.0029998
2.6099999 10.0489998 -6.3299999 3.8440001 11.2519999 -6.7729998
2.1170001 11.6709995 -6.8720002 1.4900000 9.1289997 -10.1969995
2.0650001 8.0129995 -10.3050003 0.9400000 9.7790003 -11.1770000
0.4050000 10.6230001 -11.0290003 1.0910000 9.2880001 -12.5360003
0.8090000 10.0869999 -13.2220001 2.1389999 9.0290003 -12.6920004
0.2220000 8.0520000 -12.8219995 0.6490000 7.2309999 -13.6800003
-0.9010000 7.8429999 -12.0520000 -1.1799999 8.5240002 -11.3599997
-1.7250000 6.6279998 -12.2110004 -1.1900001 5.9099998 -12.8339996
-1.9110000 6.1900001 -11.2309999 -3.0699999 6.9610000 -12.8739996
-3.1860001 8.0019999 -13.5740004 -4.0879998 6.1599998 -12.6350002
-3.9719999 5.3420000 -12.0530005 -5.3950000 6.3930001 -13.2539997
-5.4970002 7.4400001 -13.5369997 -5.5289998 5.5089998 -14.5439997
-6.5009999 5.7270002 -14.9860001 -4.7410002 5.8090000 -15.2349997
-5.4180002 3.9909999 -14.2639999 -6.5270000 3.1600001 -14.1499996
-7.5289998 3.5710001 -14.2670002 -6.3559999 1.7940000 -13.8839998
-7.2140002 1.1260000 -13.8149996 -5.0580001 1.2810000 -13.7570000
-4.7839999 -0.0950000 -13.4650002 -5.5790000 -0.6230000 -13.3660002
-3.9670000 2.1159999 -13.8640003 -2.9570000 1.7220000 -13.7489996
-4.1599998 3.4660001 -14.1199999 -3.3010001 4.1320000 -14.2100000
-6.4569998 6.0840001 -12.2240000 -6.1399999 5.5200000 -11.1549997
-7.6199999 6.5660000 -12.4659996 -7.7750001 7.0450001 -13.3409996
-8.7700005 6.3480000 -11.5780001 -8.5500002 6.5770001 -10.5349998
-9.9309998 7.2570000 -12.0500002 -10.1379995 7.0390000 -13.0979996
-11.2080002 7.0190001 -11.2119999 -11.0010004 7.2370000 -10.1639996
-12.0039997 7.6719999 -11.5690002 -11.5190001 5.9790001 -11.3109999
-9.5050001 8.5799999 -11.9600000 -10.2100000 9.1639996 -12.2480001
-9.2860003 4.9270000 -11.7410002 -9.5489998 4.4660001 -12.8879995
-9.1739998 4.1910000 -10.6910000 -9.0369997 4.5799999 -9.7690001
-9.4049997 2.7550001 -10.8079996 -8.6110001 2.2690001 -11.3769999
-9.4119997 2.1819999 -9.3940001 -10.1210003 2.7370000 -8.7799997
2.1170001 11.6709995 -6.8720002 1.4900000 9.1289997 -10.1969995
2.0650001 8.0129995 -10.3050003 0.9400000 9.7790003 -11.1770000
0.4050000 10.6230001 -11.0290003 1.0910000 9.2880001 -12.5360003
0.8090000 10.0869999 -13.2220001 2.1389999 9.0290003 -12.6920004
0.2220000 8.0520000 -12.8219995 0.6490000 7.2309999 -13.6800003
-0.9010000 7.8429999 -12.0520000 -1.1799999 8.5240002 -11.3599997
-1.7250000 6.6279998 -12.2110004 -1.1900001 5.9099998 -12.8339996
-1.9110000 6.1900001 -11.2309999 -3.0699999 6.9610000 -12.8739996
-3.1860001 8.0019999 -13.5740004 -4.0879998 6.1599998 -12.6350002
-3.9719999 5.3420000 -12.0530005 -5.3950000 6.3930001 -13.2539997
-5.4970002 7.4400001 -13.5369997 -5.5289998 5.5089998 -14.5439997
-6.5009999 5.7270002 -14.9860001 -4.7410002 5.8090000 -15.2349997
-5.4180002 3.9909999 -14.2639999 -6.5270000 3.1600001 -14.1499996
-7.5289998 3.5710001 -14.2670002 -6.3559999 1.7940000 -13.8839998
-7.2140002 1.1260000 -13.8149996 -5.0580001 1.2810000 -13.7570000
-4.7839999 -0.0950000 -13.4650002 -5.5790000 -0.6230000 -13.3660002
-3.9670000 2.1159999 -13.8640003 -2.9570000 1.7220000 -13.7489996
-4.1599998 3.4660001 -14.1199999 -3.3010001 4.1320000 -14.2100000
-6.4569998 6.0840001 -12.2240000 -6.1399999 5.5200000 -11.1549997
-7.6199999 6.5660000 -12.4659996 -7.7750001 7.0450001 -13.3409996
-8.7700005 6.3480000 -11.5780001 -8.5500002 6.5770001 -10.5349998
-9.9309998 7.2570000 -12.0500002 -10.1379995 7.0390000 -13.0979996
-11.2080002 7.0190001 -11.2119999 -11.0010004 7.2370000 -10.1639996
-12.0039997 7.6719999 -11.5690002 -11.5190001 5.9790001 -11.3109999
-9.5050001 8.5799999 -11.9600000 -10.2100000 9.1639996 -12.2480001
-9.2860003 4.9270000 -11.7410002 -9.5489998 4.4660001 -12.8879995
-9.1739998 4.1910000 -10.6910000 -9.0369997 4.5799999 -9.7690001
-9.4049997 2.7550001 -10.8079996 -8.6110001 2.2690001 -11.3769999
-9.4119997 2.1819999 -9.3940001 -10.1210003 2.7370000 -8.7799997
-9.7040005 1.1330000 -9.4280005 -7.8429999 2.3680000 -8.5089998
-10.8079996 2.4679999 -11.3310003 -10.9829998 1.4520000 -12.0170002
-11.8120003 3.2060001 -10.8769999 -11.6000004 4.0289998 -10.3310003
-13.2180004 2.8829999 -11.1309996 -13.7760000 3.7860000 -11.3780003
-13.3009996 2.1689999 -11.9499998 -13.8100004 2.2630000 -9.8699999
-13.0719995 1.5430000 -9.1490002 -15.0489998 2.6680000 -9.5319996
-15.5340004 3.3420000 -10.1070004 -15.6569996 2.2809999 -8.2379999
-14.9729996 2.6730001 -7.4840002 -17.0380001 2.9670000 -8.0600004
-17.7350006 2.5780001 -8.8020000 -17.4200001 2.7609999 -7.0599999
-16.9290009 4.0430002 -8.1929998 -15.7139997 0.7550000 -8.0179996
-16.2010002 -0.0090000 -8.8940001 -15.1499996 0.3190000 -6.8769999
-14.6490002 1.0120000 -6.3390002 -15.1580000 -1.0490000 -6.3969998
-14.5419998 -1.1200000 -5.5000000 -16.5709991 -1.5140001 -6.0560002
-17.1329994 -1.5580000 -6.9889998 -16.5820007 -2.4940000 -5.5790000
-17.2549992 -0.5000000 -5.1149998 -16.8379993 -0.3030000 -3.9349999
-18.3139992 0.0750000 -5.6069999 -18.8199997 0.7520000 -5.0539999
-18.6240005 -0.1590000 -6.5390000 -14.5400000 -1.9740000 -7.4289999
-14.6829996 -3.2140000 -7.2930002 -13.6569996 -1.4110000 -8.2709999
-13.5500002 -0.4220000 -8.4449997 -12.8339996 -2.3590000 -9.0649996
-13.4399996 -3.2140000 -9.3640003 -12.2830000 -1.6770000 -10.3360004
-11.7790003 -2.4389999 -10.9309998 -13.3739996 -1.0140001 -11.1759996
-13.8769999 -0.2510000 -10.5819998 -12.9250002 -0.5520000 -12.0550003
-14.0979996 -1.7660000 -11.4899998 -11.3430004 -0.6700000 -9.9740000
-11.0030003 -0.2490000 -10.7670002 -11.6599998 -2.9970000 -8.3030005
-10.9980001 -3.9219999 -8.8380003 -11.3699999 -2.5580001 -7.0809999
-11.8999996 -1.7890000 -6.6960001 -10.2799997 -3.1389999 -6.2620001
-10.8079996 2.4679999 -11.3310003 -10.9829998 1.4520000 -12.0170002
-11.8120003 3.2060001 -10.8769999 -11.6000004 4.0289998 -10.3310003
-13.2180004 2.8829999 -11.1309996 -13.7760000 3.7860000 -11.3780003
-13.3009996 2.1689999 -11.9499998 -13.8100004 2.2630000 -9.8699999
-13.0719995 1.5430000 -9.1490002 -15.0489998 2.6680000 -9.5319996
-15.5340004 3.3420000 -10.1070004 -15.6569996 2.2809999 -8.2379999
-14.9729996 2.6730001 -7.4840002 -17.0380001 2.9670000 -8.0600004
-17.7350006 2.5780001 -8.8020000 -17.4200001 2.7609999 -7.0599999
-16.9290009 4.0430002 -8.1929998 -15.7139997 0.7550000 -8.0179996
-16.2010002 -0.0090000 -8.8940001 -15.1499996 0.3190000 -6.8769999
-14.6490002 1.0120000 -6.3390002 -15.1580000 -1.0490000 -6.3969998
-14.5419998 -1.1200000 -5.5000000 -16.5709991 -1.5140001 -6.0560002
-17.1329994 -1.5580000 -6.9889998 -16.5820007 -2.4940000 -5.5790000
-17.2549992 -0.5000000 -5.1149998 -16.8379993 -0.3030000 -3.9349999
-18.3139992 0.0750000 -5.6069999 -18.8199997 0.7520000 -5.0539999
-18.6240005 -0.1590000 -6.5390000 -14.5400000 -1.9740000 -7.4289999
-14.6829996 -3.2140000 -7.2930002 -13.6569996 -1.4110000 -8.2709999
-13.5500002 -0.4220000 -8.4449997 -12.8339996 -2.3590000 -9.0649996
-13.4399996 -3.2140000 -9.3640003 -12.2830000 -1.6770000 -10.3360004
-11.7790003 -2.4389999 -10.9309998 -13.3739996 -1.0140001 -11.1759996
-13.8769999 -0.2510000 -10.5819998 -12.9250002 -0.5520000 -12.0550003
-14.0979996 -1.7660000 -11.4899998 -11.3430004 -0.6700000 -9.9740000
-11.0030003 -0.2490000 -10.7670002 -11.6599998 -2.9970000 -8.3030005
-10.9980001 -3.9219999 -8.8380003 -11.3699999 -2.5580001 -7.0809999
-11.8999996 -1.7890000 -6.6960001 -10.2799997 -3.1389999 -6.2620001
-9.8559999 -4.0650001 -6.6520000 -9.1260004 -2.1220000 -6.0330000
-9.4940004 -1.3049999 -5.4120002 -7.9260001 -2.8039999 -5.3299999
-7.5570002 -3.6210001 -5.9499998 -7.1300001 -2.0750000 -5.1789999
-8.2449999 -3.1970000 -4.3649998 -8.6850004 -1.3550000 -7.3090000
-9.5299997 -0.7930000 -7.7059999 -7.8759999 -0.6680000 -7.0590000
-8.3380003 -2.0660000 -8.0590000 -10.8100004 -3.5929999 -4.8810000
-10.8400002 -2.7809999 -3.9430001 -11.5959997 -4.6430001 -4.8649998
-11.5790005 -5.7700000 -5.8360000 -10.5909996 -6.2300000 -5.8030000
-11.7559996 -5.3620000 -6.8309999 -12.7089996 -6.7440000 -5.3829999
-12.2489996 -7.6960001 -5.1190000 -13.3879995 -6.8889999 -6.2230000
-13.4440002 -6.1250000 -4.1849999 -13.4280005 -6.8460002 -3.3680000
-14.4740000 -5.8429999 -4.4000001 -12.6160002 -4.8600001 -3.7930000
-13.2200003 -3.9570000 -3.7060001 -11.9610004 -5.1700001 -2.4360001
-12.6940002 -5.1970000 -1.4340000 -10.6560001 -5.4480000 -2.4070001
-10.1300001 -5.4480000 -3.2690001 -9.9460001 -5.7680001 -1.1569999
-10.6529999 -6.1950002 -0.4460000 -8.7989998 -6.7830000 -1.3839999
-8.3380003 -2.0660000 -8.0590000 -10.8100004 -3.5929999 -4.8810000
-10.8400002 -2.7809999 -3.9430001 -11.5959997 -4.6430001 -4.8649998
-11.5790005 -5.7700000 -5.8360000 -10.5909996 -6.2300000 -5.8030000
-11.7559996 -5.3620000 -6.8309999 -12.7089996 -6.7440000 -5.3829999
-12.2489996 -7.6960001 -5.1190000 -13.3879995 -6.8889999 -6.2230000
-13.4440002 -6.1250000 -4.1849999 -13.4280005 -6.8460002 -3.3680000
-14.4740000 -5.8429999 -4.4000001 -12.6160002 -4.8600001 -3.7930000
-13.2200003 -3.9570000 -3.7060001 -11.9610004 -5.1700001 -2.4360001
-12.6940002 -5.1970000 -1.4340000 -10.6560001 -5.4480000 -2.4070001
-10.1300001 -5.4480000 -3.2690001 -9.9460001 -5.7680001 -1.1569999
-10.6529999 -6.1950002 -0.4460000 -8.7989998 -6.7830000 -1.3839999
-8.1549997 -6.7459998 -0.5050000 -9.1929998 -7.7919998 -1.5030000
-7.9790001 -6.3979998 -2.6389999 -6.9400001 -5.4889998 -2.5409999
-6.6970000 -5.0720000 -1.5640000 -6.2020001 -5.1020002 -3.6740000
Expand All @@ -104,20 +104,20 @@ Created with MoleculeKit
-6.7420001 0.5080000 -1.1910000 -6.2100000 1.0940000 -0.1730000
-6.0370002 0.1590000 -2.2539999 -5.0279999 0.1990000 -2.2230000
-6.5100002 -0.1460000 -3.0920000 -9.5799999 -1.6390001 0.4190000
-10.8140001 -1.4030000 0.3110000 -8.8559999 -1.2930000 1.4900000
-10.8140001 -1.4030000 0.3110000 -8.8559999 -1.2930000 1.4900000
-7.8590002 -1.4520000 1.5369999 -9.5270004 -0.6690000 2.6640000
-10.4960003 -0.2280000 2.8959999 -9.1230001 -1.6339999 3.8320000
-10.4960003 -0.2280000 2.8959999 -9.1230001 -1.6339999 3.8320000
-8.2250004 -2.1220000 3.4530001 -8.8620005 -1.1150000 5.2329998
-9.7589998 -0.6270000 5.6129999 -8.5970001 -1.9470000 5.8860002
-8.0410004 -0.3980000 5.2080002 -9.7010002 -3.0650001 3.6840000
-9.3400002 -3.5090001 2.7560000 -9.3800001 -3.6760001 4.5279999
-10.7889996 -3.0170000 3.6640000 -9.0019999 0.7640000 2.8360000
-10.7889996 -3.0170000 3.6640000 -9.0019999 0.7640000 2.8360000
-7.8030000 1.0230000 2.5100000 -9.7889996 1.5740000 3.5130000
-10.7629995 1.3559999 3.6670001 -9.2600002 2.8360000 4.0609999
-8.2390003 2.9940000 3.7110000 -10.1260004 4.0219998 3.6020000
-9.9029999 4.1989999 2.5500000 -11.1680002 3.7230000 3.7070000
-9.8940001 5.2399998 4.3569999 -10.4619999 5.9369998 4.0219998
-9.2889996 2.7030001 5.5939999 -10.3230000 2.2660000 6.1570001
-10.7629995 1.3559999 3.6670001 -9.2600002 2.8360000 4.0609999
-8.2390003 2.9940000 3.7110000 -10.1260004 4.0219998 3.6020000
-9.9029999 4.1989999 2.5500000 -11.1680002 3.7230000 3.7070000
-9.8940001 5.2399998 4.3569999 -10.4619999 5.9369998 4.0219998
-9.2889996 2.7030001 5.5939999 -10.3230000 2.2660000 6.1570001
-8.1910000 3.0969999 6.2189999 -7.3639998 3.3080001 5.6789999
-8.1219997 3.2320001 7.6770000 -8.8299999 2.5490000 8.1459999
-6.6929998 2.8910000 8.1840000 -6.0430002 3.6310000 7.7170000
Expand All @@ -128,16 +128,16 @@ Created with MoleculeKit
-8.2170000 0.6590000 7.5320001 -6.9590001 -0.5700000 7.8080001
-7.5400000 0.4300000 9.1619997 -8.4809999 4.6929998 8.0500002
-7.8540001 5.6520000 7.5270000 -9.4829998 4.7979999 8.8769999
-9.9219999 3.9460001 9.1940002 -10.0869999 6.0749998 9.2620001
-9.5059996 6.8920002 8.8339996 -11.5520000 6.1869998 8.7550001
-11.5810003 5.9299998 7.6960001 -12.1499996 5.4710002 9.3190002
-12.1560001 7.5780001 8.9370003 -12.4410000 7.9860001 10.1029997
-12.3299999 8.2939997 7.8340001 -12.7250004 9.2209997 7.8950000
-12.0649996 7.9089999 6.9390001 -9.9600000 6.2960000 10.7790003
-10.3490000 5.4250002 11.6180000 -9.4379997 7.4949999 11.1090002
-9.9219999 3.9460001 9.1940002 -10.0869999 6.0749998 9.2620001
-9.5059996 6.8920002 8.8339996 -11.5520000 6.1869998 8.7550001
-11.5810003 5.9299998 7.6960001 -12.1499996 5.4710002 9.3190002
-12.1560001 7.5780001 8.9370003 -12.4410000 7.9860001 10.1029997
-12.3299999 8.2939997 7.8340001 -12.7250004 9.2209997 7.8950000
-12.0649996 7.9089999 6.9390001 -9.9600000 6.2960000 10.7790003
-10.3490000 5.4250002 11.6180000 -9.4379997 7.4949999 11.1090002
-8.9189997 8.0860004 10.4750004 -9.5000000 7.8759999 12.5129995
-10.1700001 7.1980000 13.0410004 -8.1049995 7.8109999 13.1809998
-10.1700001 7.1980000 13.0410004 -8.1049995 7.8109999 13.1809998
-8.1920004 8.1029997 14.2279997 -7.7220001 6.7919998 13.1190004
-7.1950002 8.7089996 12.5050001 -6.3319998 8.6650000 12.9230003
-10.1809998 9.2309999 12.6709995 -9.5340004 10.1420002 13.2410002
-10.1809998 9.2309999 12.6709995 -9.5340004 10.1420002 13.2410002
15.0000000 15.0000000 15.0000000 90.0000000 90.0000000 90.0000000
Loading

0 comments on commit cf58f81

Please sign in to comment.