| Bsoft 2.0.5 Bernard's software package

molecule_to_map.h
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1
9 #include "rwmolecule.h"
10 #include "rwimg.h"
11 #include "rwatomprop.h"
12 #include "symmetry.h"
13
14 #define POTPREFAC 47.87801 // Atomic potential prefactor K = h^2 / (2*PI*e*mo)
15
16 // Function prototypes
17 Bimage* img_from_molecule(Bmolgroup* molgroup, Vector3<double> origin,
18 Vector3<long> size, Vector3<double> sam,
19 double resolution, double Bfactor,
20 int wrap, int gextype, int spacegroup, UnitCell unit_cell);
21 int compare_mol_map(Bmolgroup* molgroup, Bimage* pcalc, Bimage* pimg);
22 Bimage* img_sf_from_molecule(Bmolgroup* molgroup,
23 Vector3<double> origin, Vector3<long> size,
24 Vector3<double> sam, double resolution,
25 int spacegroup, UnitCell unit_cell,
26 int wrap, double Bfactor, Bstring& paramfile);
27 double* get_potential_curves(Batomtype* atompar, double interval);
28 double* get_scattering_curves(Batomtype* atompar, double Bfactor,
29 double recip_interval, long& nscat);
30 int write_scattering_curves(Bstring& paramfile, Bstring& outfile, Bstring& selection);
31
UnitCell
Definition: UnitCell.h:22
symmetry.h
Header file for general symmetry functions.
compare_mol_map
int compare_mol_map(Bmolgroup *molgroup, Bimage *pcalc, Bimage *pimg)
Compares reference and calculated maps and calculates an occupancy for every atom in the molecule set...
Definition: molecule_to_map.cpp:277
get_scattering_curves
double * get_scattering_curves(Batomtype *atompar, double Bfactor, double recip_interval, long &nscat)
Definition: molecule_to_map.cpp:720
Bimage
General image parameter class.
Definition: Bimage.h:163
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
Batomtype
Definition: rwatomprop.h:19
rwatomprop.h
Header file for reading atom property files.
Bstring
Definition: Bstring.h:29
Vector3< double >
img_sf_from_molecule
Bimage * img_sf_from_molecule(Bmolgroup *molgroup, Vector3< double > origin, Vector3< long > size, Vector3< double > sam, double resolution, int spacegroup, UnitCell unit_cell, int wrap, double Bfactor, Bstring &paramfile)
Calculates a 3D set of structure factors from a set of atomic coordinates.
Definition: molecule_to_map.cpp:355
rwimg.h
Header file for 2D and 3D image I/O.
img_from_molecule
Bimage * img_from_molecule(Bmolgroup *molgroup, Vector3< double > origin, Vector3< long > size, Vector3< double > sam, double resolution, double Bfactor, int wrap, int gextype, int spacegroup, UnitCell unit_cell)
Calculates a 3D density map from a set of atomic coordinates.
Definition: molecule_to_map.cpp:53
get_potential_curves
double * get_potential_curves(Batomtype *atompar, double interval)
Definition: molecule_to_map.cpp:658
write_scattering_curves
int write_scattering_curves(Bstring &paramfile, Bstring &outfile, Bstring &selection)
Calculates and writes atomic scattering profiles to a file.
Definition: molecule_to_map.cpp:803