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Commit 672baac3 authored by Berk Onat's avatar Berk Onat
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Added Numpy example wrapper for molfile_atom_t

parent c013427c
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pymolfile/molfile/compile.sh
View file @ 672baac3
swig -Wall -c++ -python libpymolfile.i
swig -py3 -Wall -c++ -python libpymolfile.i
g++ -fPIC -Wall -Wextra -Wunused-function -shared -I/labEnv3/lib/python3.6/site-packages/numpy/core/include/ -I. libpymolfile_wrap.cxx pymolfile.c -o _libpymolfile.so -Ivmd_molfile_plugins/include/ -Ilib/ -L. lib/libmolfile_plugin.a -I/labEnv3/include/python3.6m/ -L/usr/local/Cellar/python3/3.6.1/Frameworks/Python.framework/Versions/3.6/lib -lpython3.6
pymolfile/molfile/deneme 0 → 100644
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126
0 ('*|*_GEO|*_DEN|*_WFK|*_POT|*_VHA|*_VHXC|*_VXC', 'ABINIT', 1, 0, 0, 1, 1, 0, 0, 1, 'ABINIT', 'mol file reader', 'Rob Lahaye', 0, 4, 17, 1)
1 ('fld', 'fld', 0, 0, 0, 0, 0, 0, 0, 0, 'AVS Field', 'mol file reader', 'Eamon Caddigan', 0, 5, 17, 0)
2 ('alc', 'Alchemy', 1, 0, 0, 1, 0, 0, 0, 0, 'Alchemy', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
3 ('prep', 'AMBERPREP', 1, 0, 0, 1, 0, 0, 0, 0, 'AMBERPREP', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
4 ('bs', 'BallStick', 1, 0, 0, 1, 0, 0, 0, 0, 'BallStick', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
5 ('bgf', 'MSIBGF', 1, 0, 0, 1, 0, 0, 0, 0, 'MSIBGF', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
6 ('car', 'BiosymCAR', 1, 0, 0, 1, 0, 0, 0, 0, 'BiosymCAR', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
7 ('boog', 'Boogie', 1, 0, 0, 1, 0, 0, 0, 0, 'Boogie', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
8 ('caccrt', 'Cacao', 1, 0, 0, 1, 0, 0, 0, 0, 'Cacao', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
9 ('cadpac', 'CADPAC', 1, 0, 0, 1, 0, 0, 0, 0, 'CADPAC', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
10 ('charmm', 'CHARMm', 1, 0, 0, 1, 0, 0, 0, 0, 'CHARMm', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
11 ('c3d1', 'Chem3d-1', 1, 0, 0, 1, 0, 0, 0, 0, 'Chem3d-1', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
12 ('c3d2', 'Chem3d-2', 1, 0, 0, 1, 0, 0, 0, 0, 'Chem3d-2', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
13 ('cssr', 'CSSR', 1, 0, 0, 1, 0, 0, 0, 0, 'CSSR', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
14 ('fdat', 'FDAT', 1, 0, 0, 1, 0, 0, 0, 0, 'FDAT', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
15 ('gstat', 'GSTAT', 1, 0, 0, 1, 0, 0, 0, 0, 'GSTAT', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
16 ('dock', 'Dock', 1, 0, 0, 1, 0, 0, 0, 0, 'Dock', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
17 ('dpdb', 'DockPDB', 1, 0, 0, 1, 0, 0, 0, 0, 'DockPDB', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
18 ('feat', 'Feature', 1, 0, 0, 1, 0, 0, 0, 0, 'Feature', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
19 ('fract', 'Fractional', 1, 0, 0, 1, 0, 0, 0, 0, 'Fractional', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
20 ('gamout', 'GAMESSoutput', 1, 0, 0, 1, 0, 0, 0, 0, 'GAMESSoutput', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
21 ('gzmat', 'GaussianZmatrix', 1, 0, 0, 1, 0, 0, 0, 0, 'GaussianZmatrix', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
22 ('gauout', 'Gaussian92output', 1, 0, 0, 1, 0, 0, 0, 0, 'Gaussian92output', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
23 ('g94', 'Gaussian94output', 1, 0, 0, 1, 0, 0, 0, 0, 'Gaussian94output', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
24 ('gr96A', 'Gromos96A', 1, 0, 0, 1, 0, 0, 0, 0, 'Gromos96A', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
25 ('gr96N', 'Gromos96N', 1, 0, 0, 1, 0, 0, 0, 0, 'Gromos96N', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
26 ('hin', 'HyperchemHIN', 1, 0, 0, 1, 0, 0, 0, 0, 'HyperchemHIN', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
27 ('sdf', 'IsisSDF', 1, 0, 0, 1, 0, 0, 0, 0, 'IsisSDF', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
28 ('m3d', 'M3D', 1, 0, 0, 1, 0, 0, 0, 0, 'M3D', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
29 ('macmol', 'MacMolecule', 1, 0, 0, 1, 0, 0, 0, 0, 'MacMolecule', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
30 ('macmod', 'Macromodel', 1, 0, 0, 1, 0, 0, 0, 0, 'Macromodel', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
31 ('micro', 'MicroWorld', 1, 0, 0, 1, 0, 0, 0, 0, 'MicroWorld', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
32 ('mm2in', 'MM2Input', 1, 0, 0, 1, 0, 0, 0, 0, 'MM2Input', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
33 ('mm2out', 'MM2Output', 1, 0, 0, 1, 0, 0, 0, 0, 'MM2Output', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
34 ('mm3', 'MM3', 1, 0, 0, 1, 0, 0, 0, 0, 'MM3', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
35 ('mmads', 'MMADS', 1, 0, 0, 1, 0, 0, 0, 0, 'MMADS', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
36 ('mdl', 'MDLMOL', 1, 0, 0, 1, 0, 0, 0, 0, 'MDLMOL', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
37 ('molen', 'MOLIN', 1, 0, 0, 1, 0, 0, 0, 0, 'MOLIN', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
38 ('mopcrt', 'MopacCartesian', 1, 0, 0, 1, 0, 0, 0, 0, 'MopacCartesian', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
39 ('mopint', 'MopacInternal', 1, 0, 0, 1, 0, 0, 0, 0, 'MopacInternal', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
40 ('mopout', 'MopacOutput', 1, 0, 0, 1, 0, 0, 0, 0, 'MopacOutput', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
41 ('pcmod', 'PCModel', 1, 0, 0, 1, 0, 0, 0, 0, 'PCModel', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
42 ('psin', 'PSGVBin', 1, 0, 0, 1, 0, 0, 0, 0, 'PSGVBin', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
43 ('psout', 'PSGVBout', 1, 0, 0, 1, 0, 0, 0, 0, 'PSGVBout', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
44 ('msf', 'QuantaMSF', 1, 0, 0, 1, 0, 0, 0, 0, 'QuantaMSF', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
45 ('schakal', 'Schakal', 1, 0, 0, 1, 0, 0, 0, 0, 'Schakal', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
46 ('shelx', 'ShelX', 1, 0, 0, 1, 0, 0, 0, 0, 'ShelX', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
47 ('smiles', 'SMILES', 1, 0, 0, 1, 0, 0, 0, 0, 'SMILES', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
48 ('spar', 'Spartan', 1, 0, 0, 1, 0, 0, 0, 0, 'Spartan', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
49 ('semi', 'SpartanSE', 1, 0, 0, 1, 0, 0, 0, 0, 'SpartanSE', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
50 ('spmm', 'SpartanMM', 1, 0, 0, 1, 0, 0, 0, 0, 'SpartanMM', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
51 ('mol', 'SybylMol', 1, 0, 0, 1, 0, 0, 0, 0, 'SybylMol', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
52 ('mol2', 'SybylMol2', 1, 0, 0, 1, 0, 0, 0, 0, 'SybylMol2', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
53 ('wiz', 'Conjure', 1, 0, 0, 1, 0, 0, 0, 0, 'Conjure', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
54 ('unixyz', 'UniChemXYZ', 1, 0, 0, 1, 0, 0, 0, 0, 'UniChemXYZ', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
55 ('xyz', 'XYZ', 1, 0, 0, 1, 0, 0, 0, 0, 'XYZ', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
56 ('xed', 'XED', 1, 0, 0, 1, 0, 0, 0, 0, 'XED', 'mol file converter', 'Justin Gullingsrud, John Stone', 1, 13, 17, 0)
57 ('basis', 'basisset', 0, 0, 0, 0, 0, 0, 0, 0, 'Basis Set', 'mol file reader', 'Jan Saam', 0, 1, 17, 0)
58 ('bgf', 'bgf', 1, 1, 0, 1, 1, 1, 0, 1, 'MSI Biograf Format', 'mol file reader', 'Peter Freddolino ', 0, 16, 17, 1)
59 ('binpos', 'binpos', 0, 0, 0, 1, 0, 0, 0, 1, 'Scripps Binpos', 'mol file reader', 'Brian Bennion', 0, 4, 17, 1)
60 ('bmcg', 'biomocca', 0, 0, 0, 0, 0, 0, 0, 0, 'Biomocca Volumetric Map', 'mol file reader', 'John Stone', 0, 2, 17, 1)
61 ('brix,brx', 'brix', 0, 0, 0, 0, 0, 0, 0, 0, 'BRIX Density Map', 'mol file reader', 'Eamon Caddigan', 0, 8, 17, 1)
62 ('car', 'car', 1, 0, 0, 1, 0, 0, 0, 0, 'InsightII car', 'mol file reader', 'Eamon Caddigan', 0, 5, 17, 1)
63 ('ccp4,mrc,map', 'ccp4', 0, 0, 0, 0, 0, 0, 0, 0, 'CCP4, MRC Density Map', 'mol file reader', 'Eamon Caddigan, Brendan McMorrow, John Stone', 1, 7, 17, 1)
64 ('cor', 'cor', 1, 0, 0, 1, 0, 0, 0, 0, 'CHARMM Coordinates', 'mol file reader', 'Eamon Caddigan, John Stone', 0, 9, 17, 1)
65 ('cpmd', 'cpmd', 0, 0, 0, 1, 0, 0, 0, 0, 'CPMD', 'mol file reader', 'Axel Kohlmeyer, John Stone', 0, 4, 17, 1)
66 ('mdcrd,crd', 'crd', 0, 0, 0, 1, 0, 0, 0, 1, 'AMBER Coordinates', 'mol file reader', 'Justin Gullingsrud, John Stone', 0, 9, 17, 1)
67 ('mdcrd,crd', 'crdbox', 0, 0, 0, 1, 0, 0, 0, 1, 'AMBER Coordinates with Periodic Box', 'mol file reader', 'Justin Gullingsrud, John Stone', 0, 9, 17, 1)
68 ('cub,cube', 'cube', 1, 0, 0, 1, 0, 0, 0, 0, 'Gaussian Cube', 'mol file reader', 'Axel Kohlmeyer, John Stone', 1, 2, 17, 1)
69 ('dcd', 'dcd', 0, 0, 0, 1, 0, 0, 0, 1, 'CHARMM,NAMD,XPLOR DCD Trajectory', 'mol file reader', 'Axel Kohlmeyer, Justin Gullingsrud, John Stone', 1, 12, 17, 1)
70 ('dlpolyhist', 'dlpolyhist', 1, 0, 0, 1, 0, 0, 0, 0, 'DL_POLY_C HISTORY', 'mol file reader', 'John Stone', 0, 8, 17, 1)
71 ('dlpolyhist', 'dlpoly3hist', 1, 0, 0, 1, 0, 0, 0, 0, 'DL_POLY_4 HISTORY', 'mol file reader', 'John Stone', 0, 8, 17, 1)
72 ('dlpolyconfig', 'dlpolyconfig', 1, 0, 0, 1, 0, 0, 0, 0, 'DL_POLY CONFIG', 'mol file reader', 'Alin M Elena', 0, 1, 17, 1)
73 ('ds6,dsn6,omap', 'DSN6', 0, 0, 0, 0, 0, 0, 0, 0, 'DSN6', 'mol file reader', 'Eamon Caddigan', 0, 6, 17, 1)
74 ('dx', 'dx', 0, 0, 0, 0, 0, 0, 0, 0, 'DX', 'mol file reader', 'Eamon Caddigan, Justin Gullingsrud, John Stone, Leonardo Trabuco', 2, 0, 17, 0)
75 ('cns,edm,xplor', 'edm', 0, 0, 0, 0, 0, 0, 0, 0, 'XPLOR Electron Density Map', 'mol file reader', 'John Stone, Leonardo Trabuco', 0, 9, 17, 1)
76 ('fs,fs4', 'fs', 0, 0, 0, 0, 0, 0, 0, 0, 'FS4 Density Map', 'mol file reader', 'Eamon Caddigan', 0, 6, 17, 1)
77 ('log', 'gamess', 1, 0, 0, 0, 0, 0, 0, 0, 'GAMESS', 'mol file reader', 'Jan Saam, Markus Dittrich, Johan Strumpfer', 1, 2, 17, 0)
78 ('srf,SRF,grasp', 'grasp', 0, 0, 0, 0, 0, 0, 0, 0, 'GRASP', 'mol file reader', 'Justin Gullingsrud, John Stone', 0, 8, 17, 1)
79 ('phi,grd', 'grd', 0, 0, 0, 0, 0, 0, 0, 0, 'GRASP,Delphi Binary Potential Map', 'mol file reader', 'Eamon Caddigan', 0, 6, 17, 1)
80 ('grid', 'grid', 0, 0, 0, 0, 0, 0, 0, 0, 'GRID,UHBD Binary Potential Map', 'mol file reader', 'Eamon Caddigan', 0, 3, 17, 1)
81 ('gro', 'gro', 1, 0, 0, 1, 1, 0, 0, 1, 'Gromacs GRO', 'mol file reader', 'David Norris, Justin Gullingsrud, Magnus Lundborg', 1, 2, 17, 0)
82 ('g96', 'g96', 1, 0, 0, 1, 0, 0, 0, 0, 'Gromacs g96', 'mol file reader', 'David Norris, Justin Gullingsrud', 1, 2, 17, 0)
83 ('trr', 'trr', 0, 0, 0, 1, 0, 0, 0, 1, 'Gromacs TRR Trajectory', 'mol file reader', 'David Norris, Justin Gullingsrud, Axel Kohlmeyer', 1, 2, 17, 0)
84 ('trj', 'trj', 0, 0, 0, 1, 0, 0, 0, 0, 'Gromacs TRJ Trajectory', 'mol file reader', 'David Norris, Justin Gullingsrud', 1, 2, 17, 0)
85 ('xtc', 'xtc', 0, 0, 0, 1, 0, 0, 0, 0, 'Gromacs XTC Compressed Trajectory', 'mol file reader', 'David Norris, Justin Gullingsrud', 1, 2, 17, 0)
86 ('js', 'js', 1, 1, 1, 1, 1, 1, 1, 1, 'js', 'mol file reader', 'John Stone', 2, 15, 17, 1)
87 ('lammpstrj', 'lammpstrj', 1, 0, 0, 1, 1, 0, 0, 1, 'LAMMPS Trajectory', 'mol file reader', 'Marco Kalweit, Axel Kohlmeyer, Lutz Maibaum, John Stone', 0, 22, 17, 0)
88 ('map', 'map', 0, 0, 0, 0, 0, 0, 0, 0, 'Autodock Grid Map', 'mol file reader', 'Eamon Caddigan', 0, 6, 17, 1)
89 ('mdf', 'mdf', 1, 1, 0, 0, 0, 0, 0, 0, 'InsightII MDF', 'mol file reader', 'Eamon Caddigan, Axel Kohlmeyer', 0, 6, 17, 1)
90 ('mol2', 'mol2', 1, 1, 0, 1, 1, 1, 0, 1, 'MDL mol2', 'mol file reader', 'Peter Freddolino, Eamon Caddigan', 0, 17, 17, 1)
91 ('molden', 'molden', 1, 0, 0, 0, 0, 0, 0, 0, 'Molden', 'mol file reader', 'Markus Dittrich, Jan Saam, Alexey Titov', 0, 10, 17, 1)
92 ('mesh', 'pmesh', 0, 0, 0, 0, 0, 0, 0, 0, 'polygon mesh', 'mol file reader', 'Brian Bennion', 1, 0, 17, 1)
93 ('face,vert', 'msms', 0, 0, 0, 0, 0, 0, 0, 0, 'MSMS Surface Mesh', 'mol file reader', 'John Stone', 0, 5, 17, 1)
94 ('coor', 'namdbin', 0, 0, 0, 1, 0, 0, 0, 1, 'NAMD Binary Coordinates', 'mol file reader', 'James Phillips, Justin Gullingsrud', 0, 2, 17, 1)
95 ('off', 'off', 0, 0, 0, 0, 0, 0, 0, 0, 'Object File Format (OFF)', 'mol file reader', 'Francois-Xavier Coudert', 0, 4, 17, 1)
96 ('prmtop,parm7', 'parm7', 1, 1, 0, 0, 0, 0, 0, 0, 'AMBER7 Parm', 'mol file reader', 'Brian Bennion, Justin Gullingsrud, John Stone', 0, 15, 17, 0)
97 ('parm', 'parm', 1, 1, 0, 0, 0, 0, 0, 0, 'AMBER Parm', 'mol file reader', 'Justin Gullingsrud, John Stone', 4, 4, 17, 1)
98 ('pbeq, phi80', 'pbeq', 0, 0, 0, 0, 0, 0, 0, 0, 'CHARMM PBEQ Binary Potential Map', 'mol file reader', 'John Stone', 0, 4, 17, 1)
99 ('pdb,ent', 'pdb', 1, 1, 0, 1, 1, 0, 0, 1, 'PDB', 'mol file reader', 'Justin Gullingsrud, John Stone', 1, 16, 17, 1)
100 ('cif', 'pdbx', 1, 1, 0, 1, 1, 0, 0, 1, 'mmCIF/PDBX', 'mol file reader', 'Brendan McMorrow', 0, 9, 17, 1)
101 ('big', 'delphibig', 0, 0, 0, 0, 0, 0, 0, 0, "Delphi 'Big' Formatted Potential Map", 'mol file reader', 'Eamon Caddigan', 0, 7, 17, 1)
102 ('plt', 'plt', 0, 0, 0, 0, 0, 0, 0, 0, 'gOpenmol plt', 'mol file reader', 'Eamon Caddigan', 0, 4, 17, 1)
103 ('ply', 'ply', 0, 0, 0, 0, 0, 0, 0, 0, 'PLY', 'mol file reader', 'John Stone', 0, 2, 17, 1)
104 ('pqr', 'pqr', 1, 0, 0, 1, 1, 0, 0, 1, 'PQR', 'mol file reader', 'Eamon Caddigan', 0, 6, 17, 1)
105 ('psf', 'psf', 1, 1, 1, 0, 1, 1, 1, 0, 'CHARMM,NAMD,XPLOR PSF', 'mol file reader', 'Justin Gullingsrud, John Stone', 1, 9, 17, 1)
106 ('r3d', 'raster3d', 0, 0, 0, 0, 0, 0, 0, 0, 'Raster3d Scene File', 'mol file reader', 'Justin Gullingsrud', 0, 3, 17, 1)
107 ('rst7', 'rst7', 0, 0, 0, 1, 0, 0, 0, 1, 'AMBER7 Restart', 'mol file reader', 'Brian Bennion, Axel Kohlmeyer', 0, 4, 17, 0)
108 ('sit,situs', 'situs', 0, 0, 0, 0, 0, 0, 0, 0, 'Situs Density Map', 'mol file reader', 'John Stone, Leonardo Trabuco', 1, 5, 17, 1)
109 ('spi,spider', 'spider', 0, 0, 0, 0, 0, 0, 0, 0, 'SPIDER Density Map', 'mol file reader', 'John Stone', 0, 7, 17, 1)
110 ('stl', 'stl', 0, 0, 0, 0, 0, 0, 0, 0, 'STL Stereolithography Triangle Mesh', 'mol file reader', 'Eamon Caddigan', 3, 0, 17, 1)
111 ('arc', 'tinker', 1, 0, 0, 1, 0, 0, 0, 0, 'Tinker', 'mol file reader', 'John Stone', 0, 5, 17, 1)
112 ('uhbdgrd,grd', 'uhbd', 0, 0, 0, 0, 0, 0, 0, 0, 'UHBD Grid', 'mol file reader', 'Alexander Spaar, Justin Gullingsrud', 0, 5, 17, 1)
113 ('CHGCAR', 'CHGCAR', 0, 0, 0, 0, 0, 0, 0, 0, 'VASP_CHGCAR', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
114 ('OUTCAR', 'OUTCAR', 1, 0, 0, 1, 0, 0, 0, 0, 'VASP_OUTCAR', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
115 ('PARCHG', 'PARCHG', 0, 0, 0, 0, 0, 0, 0, 0, 'VASP_PARCHG', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
116 ('POSCAR', 'POSCAR', 1, 0, 0, 1, 1, 0, 0, 1, 'VASP_POSCAR', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
117 ('VASP_XDATCAR5', 'VASP_XDATCAR5', 1, 0, 0, 1, 0, 0, 0, 0, 'VASP_XDATCAR5', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
118 ('XDATCAR', 'XDATCAR', 1, 0, 0, 1, 0, 0, 0, 0, 'VASP_XDATCAR', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
119 ('xml', 'xml', 1, 0, 0, 1, 0, 0, 0, 0, 'VASP_xml', 'mol file reader', 'Sung Sakong', 0, 7, 17, 0)
120 ('vtk', 'vtk', 0, 0, 0, 0, 0, 0, 0, 0, 'VTK grid reader', 'mol file reader', 'John Stone', 0, 2, 17, 0)
121 ('xbgf', 'xbgf', 1, 1, 0, 1, 1, 1, 0, 1, 'Internal Paratool Format', 'mol file reader', 'Peter Freddolino ', 0, 13, 17, 1)
122 ('axsf,xsf', 'xsf', 1, 0, 0, 1, 0, 0, 0, 0, '(Animated) XCrySDen Structure File', 'mol file reader', 'Axel Kohlmeyer, John Stone', 0, 10, 17, 1)
123 ('xyz,xmol', 'xyz', 1, 0, 0, 1, 1, 0, 0, 1, 'XYZ', 'mol file reader', 'Mauricio Carrillo Tripp, John E. Stone, Axel Kohlmeyer', 1, 3, 17, 1)
124 ('dtr,dtr/,stk,atr,atr/', 'dtr', 0, 0, 0, 1, 0, 0, 0, 1, 'DESRES Trajectory', 'mol file reader', 'D.E. Shaw Research', 4, 1, 17, 0)
125 ('mae,maeff,cms', 'mae', 1, 1, 0, 1, 1, 1, 0, 1, 'Maestro File', 'mol file reader', 'D. E. Shaw Research', 3, 8, 17, 0)
<Swig Object of type 'molfile_plugin_t *' at 0x10c2e13c0>
This passed
<molobject object at 0x10d30df08>
This passed too
17411
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