Functions — github.com/ccsb-scripps/AutoDock-Vina

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Functions753 in github.com/ccsb-scripps/AutoDock-Vina

⨍ Functions 753◇ Types & classes 130

src/lib/matrix.h:106

src/lib/model.cpp:158

src/lib/model.cpp:108

Methodappender_info

src/lib/model.cpp:96

src/lib/conf.h:129

Methodare_atom_types_grid_initialized

src/lib/ad4cache.cpp:194

src/lib/array3d.h:54

Methodassign_bonds

src/lib/model.cpp:329

Methodassign_types

src/lib/model.cpp:409

src/lib/atom.h:65

Methodatom_base

src/lib/atom_base.h:30

Methodatom_exists_between

src/lib/model.cpp:293

Methodatom_frame

src/lib/tree.h:66

Methodatom_index

src/lib/atom.h:31

Methodatom_range

src/lib/tree.h:56

Methodatom_reference

src/lib/parse_pdbqt.cpp:119

Methodatom_rotors

FIXME? - could be static, but I don't feel like declaring function friends

src/lib/conf_independent.cpp:54

Methodatom_type

src/lib/atom_type.h:32

src/lib/parallel.h:77

src/lib/parallel.h:135

src/lib/parallel.h:170

Methodaverage_num_possibilities

src/lib/szv_grid.cpp:55

- Return the average value between two map values - If any positive values are found, 0 is returned by default

example/autodock_scripts/mapwater.py:421

Methodaxis_frame

src/lib/tree.h:98

src/lib/model.cpp:313

(first, second, positive = False )

example/autodock_scripts/mapwater.py:228

Functionbest_weighted

(first, second, positive = False)

example/autodock_scripts/mapwater.py:395

src/lib/atom.h:50

Methodbonded_to

src/lib/model.cpp:455

Methodbonded_to_HD

src/lib/model.cpp:391

Methodbonded_to_heteroatom

src/lib/model.cpp:400

(first, second, positive = False)

example/autodock_scripts/mapwater.py:436

(atom, structure, bond_dist = bond_dist, exclude = None)

example/autodock_scripts/wet.py:305

Methodbranch_metrics

src/lib/model.cpp:44

src/lib/cache.h:47

Methodcalculate_rs

src/lib/precalculate.h:178

Methodcalculate_rs

src/lib/precalculate.h:250

src/lib/conf.h:217

Methodcheck_ligand_internal_pairs

src/lib/model.cpp:969

Functioncheck_occurrence

src/main/main.cpp:61

Functionchecked_convert_substring

src/lib/parse_pdbqt.cpp:76

src/lib/vina.cpp:28

Methodclash_penalty_aux

src/lib/model.cpp:1117

Functionclosest

(first_atom, atom_list, cutoff=99999)

example/autodock_scripts/wet.py:78

src/lib/conf.h:278

Methodconf_independent_inputs

src/lib/conf_independent.cpp:69

Functionconvert_substring

src/lib/convert_substring.h:33

Functionconvert_substring<unsigned>

src/lib/convert_substring.h:60

Functioncoop_blend

example/autodock_scripts/mapwater.py:366

Functioncooperate

(first, second, positive = False)

example/autodock_scripts/mapwater.py:340

src/lib/ad4cache.h:50

src/lib/ad4cache.h:51

Methodcount_torsions

src/lib/tree.h:90

Methodcount_torsions

src/lib/tree.h:143

Methodcount_torsions

src/lib/tree.h:239

Methodcutoff_sqr

src/lib/precalculate.h:240

Methodderivative

src/lib/tree.h:204

Methodderivative

src/lib/tree.h:246

src/lib/matrix.h:134

Methoddistance_sqr_between

src/lib/model.cpp:282

Methoddistance_type_between

src/lib/model.cpp:264

src/lib/grid_dim.h:36

src/lib/grid_dim.h:47

src/lib/conf_independent.h:58

src/lib/non_cache.cpp:28

Vina conf_independent functions

src/lib/conf_independent.cpp:136

src/lib/potentials.h:128

~vina_gaussian() { }

src/lib/potentials.h:138

~vina_repulsion() { }

src/lib/potentials.h:165

~vina_hydrophobic() { }

src/lib/potentials.h:193

~vina_non_dir_h_bond() { }

src/lib/potentials.h:221

~vina_gaussian() { }

src/lib/potentials.h:249

~vina_repulsion() { }

src/lib/potentials.h:276

~vina_hydrophobic() { }

src/lib/potentials.h:304

~vina_non_dir_h_bond() { }

src/lib/potentials.h:332

~ad4_electrostatic() { }

src/lib/potentials.h:360

~ad4_solvation() { }

src/lib/potentials.h:384

src/lib/potentials.h:431

src/lib/potentials.h:464

src/lib/potentials.h:498

src/lib/ad4cache.cpp:57

Methodeval_deriv

src/lib/precalculate.h:43

Methodeval_deriv

src/lib/precalculate.h:235

Methodeval_deriv

src/lib/ad4cache.cpp:135

Methodeval_fast

src/lib/precalculate.h:37

Methodeval_fast

src/lib/precalculate.h:231

Methodeval_intra

src/lib/non_cache.cpp:172

Methodeval_intra

src/lib/ad4cache.cpp:96

Methodevaluate_aux

src/lib/grid.cpp:41

Functionexperimental_match

( calc_list, exp_list, cutoff = MATCH_DISTANCE)

example/autodock_scripts/dry.py:610

Methodexternal_too_close

src/lib/conf.h:304

Methodfile_error

src/lib/file.h:32

Methodfind_ligand

src/lib/model.cpp:649

Functionfind_min

src/lib/common.h:259

Methodfirst_segment

src/lib/tree.h:137

src/lib/tree.h:30

src/lib/potentials.h:156

src/lib/potentials.h:267

needs m.coords, sets m.minus_forces // clean up

src/lib/cache.h:52

needs m.coords, sets m.minus_forces // clean up

src/lib/ad4cache.h:49

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