| Bsoft 2.0.5 Bernard's software package

mol_map_energy.h
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1
9 #include "rwmolecule.h"
10 #include "rwimg.h"
11
12 // Function prototypes
13 double molgroup_map_energy(Bmolgroup* molgroup, Bimage* map, double Kmap);
14 double mol_map_energy(Bmolecule* mol, Bimage* map, double Kmap);
15 double molgroup_map_correlation(Bmolgroup* molgroup, Bimage* map);
16 double mol_map_correlation(Bmolecule* mol, Bimage* map);
17 double molgroup_bond_fit_map_energy(Bmolgroup* molgroup, Bimage* map, double Kmap, int steps);
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mol_map_energy
double mol_map_energy(Bmolecule *mol, Bimage *map, double Kmap)
Energy calculation of a molecule fit into a map.
Definition: mol_map_energy.cpp:83
Bimage
General image parameter class.
Definition: Bimage.h:163
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
molgroup_map_correlation
double molgroup_map_correlation(Bmolgroup *molgroup, Bimage *map)
Calculation of the fit of a molecule group into a map as a correlation coefficient.
Definition: mol_map_energy.cpp:128
molgroup_map_energy
double molgroup_map_energy(Bmolgroup *molgroup, Bimage *map, double Kmap)
Energy calculation of a molecule fit into a map.
Definition: mol_map_energy.cpp:23
Bmolecule
Definition: rwmolecule.h:107
molgroup_bond_fit_map_energy
double molgroup_bond_fit_map_energy(Bmolgroup *molgroup, Bimage *map, double Kmap, int steps)
Energy calculation of a molecule fit into a map.
Definition: mol_map_energy.cpp:250
rwimg.h
Header file for 2D and 3D image I/O.
mol_map_correlation
double mol_map_correlation(Bmolecule *mol, Bimage *map)
Calculation of the fit of a molecule into a map as a correlation coefficient.
Definition: mol_map_energy.cpp:185