| Bsoft 2.0.5 Bernard's software package

mol_compare.h
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9 #include "Transform.h"
10 #include "rwmolecule.h"
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12 // Function prototypes
13 double molgroup_rotate_and_compare(Bmolgroup* molgroup, Transform t);
14 Transform molgroup_find_transformation(Bmolgroup* molgroup1, Bmolgroup* molgroup2);
15 Transform mol_find_transformation(Bmolecule* mol1, Bmolecule* mol2, int offset);
16 double molgroup_calculate_rmsd(Bmolgroup* molgroup, Bmolgroup* molgroup2);
17 double mol_calculate_rmsd(Bmolecule* mol1, Bmolecule* mol2);
18 double molgroup_calc_brute_rmsd(Bmolgroup* molgroup1, Bmolgroup* molgroup2);
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Transform.h
Class for a generalized transform object.
mol_find_transformation
Transform mol_find_transformation(Bmolecule *mol1, Bmolecule *mol2, int offset)
Determines the transformation between two identical molecules.
Definition: mol_compare.cpp:139
molgroup_calc_brute_rmsd
double molgroup_calc_brute_rmsd(Bmolgroup *molgroup1, Bmolgroup *molgroup2)
Calculates the RMSD based on nearest atoms.
Definition: mol_compare.cpp:314
Transform
Definition: Transform.h:24
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
mol_calculate_rmsd
double mol_calculate_rmsd(Bmolecule *mol1, Bmolecule *mol2)
Calculates the RMSD between two molecules.
Definition: mol_compare.cpp:270
Bmolecule
Definition: rwmolecule.h:107
molgroup_find_transformation
Transform molgroup_find_transformation(Bmolgroup *molgroup1, Bmolgroup *molgroup2)
Determines the transformation between two groups of identical molecules.
Definition: mol_compare.cpp:51
molgroup_rotate_and_compare
double molgroup_rotate_and_compare(Bmolgroup *molgroup, Transform t)
Copies and rotates the molecule group and compares it with the original.
Definition: mol_compare.cpp:31
molgroup_calculate_rmsd
double molgroup_calculate_rmsd(Bmolgroup *molgroup, Bmolgroup *molgroup2)
Calculates the root-mean-square-deviation between two molecule groups.
Definition: mol_compare.cpp:213