| Bsoft 2.0.5 Bernard's software package

mol_symmetry.h
Go to the documentation of this file.
1
9 #include "rwmolecule.h"
10 #include "rwresprop.h"
11 #include "symmetry.h"
12
13 // Function prototypes
14 int molgroup_apply_point_group(Bmolgroup* molgroup, Bsymmetry* sym, View ref_view);
15 int molgroup_generate_helix(Bmolgroup* molgroup, View ref_view,
16 double helix_rise, double helix_angle, int gen_down, int gen_up);
17 int molgroup_apply_symmetry_from_pdb(Bmolgroup* molgroup, Bstring& filename);
18 int molgroup_apply_matrices_from_pdb(Bmolgroup* molgroup, Bstring& filename);
19 int molgroup_find_standard_view(Bmolgroup* molgroup, Bsymmetry* sym, View ref_view);
20 int molgroup_orient_to_standard_view(Bmolgroup* molgroup, Bsymmetry* sym,
21 View ref_view, Bresidue_matrix* simat);
22 double molgroup_symmetry_RMSD(Bmolgroup* molgroup, Bsymmetry* sym);
23 double molgroup_symmetry_B(Bmolgroup* molgroup, Bsymmetry* sym);
24 int molgroup_generate_crystal(Bmolgroup* molgroup, UnitCell unit_cell, Vector3<int> number);
25
26
UnitCell
Definition: UnitCell.h:22
rwresprop.h
Header file for reading residue property files.
molgroup_apply_symmetry_from_pdb
int molgroup_apply_symmetry_from_pdb(Bmolgroup *molgroup, Bstring &filename)
Generates all symmetry-related coordinates using PDB file matrices.
Definition: mol_symmetry.cpp:200
molgroup_generate_crystal
int molgroup_generate_crystal(Bmolgroup *molgroup, UnitCell unit_cell, Vector3< int > number)
Generates unit cells from a set of coordinates.
Definition: mol_symmetry.cpp:963
symmetry.h
Header file for general symmetry functions.
molgroup_find_standard_view
int molgroup_find_standard_view(Bmolgroup *molgroup, Bsymmetry *sym, View ref_view)
Searches for the standard view based on point group symmetry.
Definition: mol_symmetry.cpp:366
molgroup_generate_helix
int molgroup_generate_helix(Bmolgroup *molgroup, View ref_view, double helix_rise, double helix_angle, int gen_down, int gen_up)
Generates a helix from the given parameters.
Definition: mol_symmetry.cpp:135
molgroup_symmetry_B
double molgroup_symmetry_B(Bmolgroup *molgroup, Bsymmetry *sym)
Calculates the B factors from symmetry-related molecules.
Definition: mol_symmetry.cpp:883
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
molgroup_orient_to_standard_view
int molgroup_orient_to_standard_view(Bmolgroup *molgroup, Bsymmetry *sym, View ref_view, Bresidue_matrix *simat)
Searches for the standard view based on point group symmetry.
Definition: mol_symmetry.cpp:608
Bresidue_matrix
Definition: rwresprop.h:44
Bsymmetry
Definition: symmetry.h:38
molgroup_apply_point_group
int molgroup_apply_point_group(Bmolgroup *molgroup, Bsymmetry *sym, View ref_view)
Generates all symmetry-related coordinates.
Definition: mol_symmetry.cpp:34
Bstring
Definition: Bstring.h:29
Vector3< int >
View
Definition: View.h:26
molgroup_apply_matrices_from_pdb
int molgroup_apply_matrices_from_pdb(Bmolgroup *molgroup, Bstring &filename)
Generates all symmetry-related coordinates using PDB file matrices.
Definition: mol_symmetry.cpp:270
molgroup_symmetry_RMSD
double molgroup_symmetry_RMSD(Bmolgroup *molgroup, Bsymmetry *sym)
Calculates the RMSD for symmetry in the standard orientation.
Definition: mol_symmetry.cpp:830