| Bsoft 2.0.5 Bernard's software package

mol_param.h
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1
9 #include "rwmolecule.h"
10 #include "rwmd.h"
11
12 // Function prototypes
13 Batomtype* molgroup_get_atom_types(Bmolgroup* molgroup, int elements);
14 Bmd* md_calculate_parameters(Bmolgroup* molgroup, int elements, int show_bond, int show_angle);
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molgroup_get_atom_types
Batomtype * molgroup_get_atom_types(Bmolgroup *molgroup, int elements)
Obtains atomic types from molecule groups.
Definition: mol_param.cpp:26
Bmd
Definition: rwmd.h:56
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
Batomtype
Definition: rwatomprop.h:19
md_calculate_parameters
Bmd * md_calculate_parameters(Bmolgroup *molgroup, int elements, int show_bond, int show_angle)
Calculates atomic parameters from molecule groups.
Definition: mol_param.cpp:73
rwmd.h
Header to read and write molecular dynamics parameters in STAR format.