mol_map_energy.h File Reference

Headers of functions to calculate estimates of the fitting of molecules to maps. More...

#include "rwmolecule.h"
#include "rwimg.h"

Functions
double	molgroup_map_energy (Bmolgroup *molgroup, Bimage *map, double Kmap)
	Energy calculation of a molecule fit into a map. More...
double	mol_map_energy (Bmolecule *mol, Bimage *map, double Kmap)
	Energy calculation of a molecule fit into a map. More...
double	molgroup_map_correlation (Bmolgroup *molgroup, Bimage *map)
	Calculation of the fit of a molecule group into a map as a correlation coefficient. More...
double	mol_map_correlation (Bmolecule *mol, Bimage *map)
	Calculation of the fit of a molecule into a map as a correlation coefficient. More...
double	molgroup_bond_fit_map_energy (Bmolgroup *molgroup, Bimage *map, double Kmap, int steps)
	Energy calculation of a molecule fit into a map. More...

Detailed Description

Headers of functions to calculate estimates of the fitting of molecules to maps.

Author

Bernard Heymann

Date

Created: 20041230

Modified: 20071224

Function Documentation

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.

Parameters

*mol	molecule.
*map	map.

Returns

double correlation coefficient.

mol_map_energy()

double mol_map_energy	(	Bmolecule *	mol,
		Bimage *	map,
		double	Kmap
	)

Energy calculation of a molecule fit into a map.

Parameters

*mol	molecule.
*map	map.
Kmap	map energy constant.

Returns

double energy.

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.

Parameters

*molgroup	molecule group.
*map	map.
Kmap	map energy constant.
steps	number of steps along a bond.

Returns

double energy.

The energy is the negative of the density at each step along a bond, rho, 
plus a fudge factor to make it positive:
    E = Kmap * ((-sum(rho)/n + avg)/std + 10)
where n is the number of voxels sampled, avg is the average of the map,
and std is the standard deviation of the map.
The force associated with this energy is the gradient at each step:
    Fx = Kmap * (rho(x+1) - rho(x-1))/(2*u)
where u is the voxel size. The contribution of a force to an atom at 
a step is weighted by the fractional distance the step is away from
the atom along the bond. 

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.

Parameters

*molgroup	molecule group.
*map	map.

Returns

double correlation coefficient.

molgroup_map_energy()

double molgroup_map_energy	(	Bmolgroup *	molgroup,
		Bimage *	map,
		double	Kmap
	)

Energy calculation of a molecule fit into a map.

Parameters

*molgroup	molecule group.
*map	map.
Kmap	map energy constant.

Returns

double energy.