| /dports/science/py-pymol/pymol-open-source-2.4.0/modules/chempy/ |
| H A D | hetatm.py | 29 def generate(model, topology= None, forcefield = None ): argument
38 def assign_types(model, topology = None, forcefield = None ): argument
70 def add_bonds(model, topology = None, forcefield = None ): argument
111 def add_hydrogens(model,topology=None,forcefield=None): argument
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| H A D | protein.py | 43 def generate(model, forcefield = protein_amber, histidine = 'HIE', argument
63 def assign_types(model, forcefield = protein_amber, histidine = 'HIE' ): argument
158 def add_bonds(model, forcefield = protein_amber, histidine = 'HIE' ): argument
283 def add_hydrogens(model,forcefield=protein_amber,skip_sort=None): argument
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| /dports/games/avp/avp-20170505/src/avp/ |
| H A D | sfx.h | 31 typedef struct forcefield struct
33 VECTORCH Corner;
34 VECTORCH Scale;
35 int ModuleIndex;
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
| H A D | babel.py | 103 def localopt(self, forcefield="mmff94", steps=500): argument
116 def make3d(self, forcefield="mmff94", steps=50): argument
159 def rotor_conformer(self, *rotor_args, algo="WeightedRotorSearch", forcefield="mmff94"): argument
234 forcefield="mmff94", argument
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| /dports/science/openbabel/openbabel-3.1.1/tools/ |
| H A D | obconformer.cpp | 72 const string forcefield = is_forcefield_supplied ? argv[4] : default_forcefield; in main() local
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | extfield.f90 | 58 REAL(DP), ALLOCATABLE :: forcefield(:,:) variable
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/conf_avg/ |
| H A D | Gromacs_class.py | 67 def pdb2gmx(self,pdbfile,forcefield=0,ignore_Hs=True,auto_select_his=True): argument
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| /dports/science/openbabel/openbabel-3.1.1/scripts/php/ |
| H A D | baphpel.php | 394 public function localopt($forcefield = 'mmff94', $steps = 50) {
408 public function make3D($forcefield = 'mmff94', $steps = 50) {
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/analysis/hbonds/ |
| H A D | wbridge_analysis.py | 321 angle=120.0, forcefield='CHARMM27', donors=None, argument
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| H A D | hbond_analysis.py | 409 forcefield='CHARMM27', donors=None, acceptors=None, argument
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/ |
| H A D | routines.py | 122 def applyNameScheme(self, forcefield): argument
152 def applyForcefield(self, forcefield): argument
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/src/ |
| H A D | msi2lmp.c | 167 int forcefield = 0; variable
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| /dports/science/tinker/tinker/source/ |
| H A D | server.f | 198 subroutine setforcefield (forcefield) argument
200 character*(*) forcefield local
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| /dports/games/sgt-puzzles/puzzles-20220128.c43a34f/unfinished/ |
| H A D | slide.c | 131 bool *forcefield; member
290 bool *forcefield) in board_text_format()
409 bool *forcefield, int tx, int ty, in solve_board()
645 bool *forcefield; in generate_board() local
845 bool *forcefield; in new_game_desc() local
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | pybel.py | 564 def localopt(self, forcefield="mmff94", steps=500): argument
590 def make3D(self, forcefield="mmff94", steps=50): argument
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/ |
| H A D | pka_routines.py | 72 def __init__(self, protein, routines, forcefield, apbs_setup, output_dir, maps = None, sd =None, argument
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| /dports/science/py-oddt/oddt-0.7/oddt/toolkits/ |
| H A D | rdk.py | 1105 def localopt(self, forcefield="uff", steps=500): argument
1121 def make3D(self, forcefield="mmff94", steps=50): argument
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| H A D | ob.py | 262 def make3D(self, forcefield="mmff94", steps=50): argument
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/ |
| H A D | pdb2top.cpp | 139 char* forcefield, in choose_ff_impl()
354 void choose_ff(const char* ffsel, char* forcefield, int ff_maxlen, char* ffdir, int ffdir_maxlen, c… in choose_ff()
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| H A D | x2top.cpp | 395 char forcefield[32], ffdir[STRLEN]; in gmx_x2top() local
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| /dports/graphics/blender/blender-2.91.0/source/blender/makesdna/ |
| H A D | DNA_object_force_types.h | 74 short forcefield; member
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/script/ |
| H A D | T.java | 841 public final static int forcefield = strparam | 40; field in T
|