rwmodel_param.h File Reference

Header to read and write model dynamics parameters in STAR format. More...

#include "rwmodel.h"

Classes
class	Bmodparam
class	Bmaterial

Macros
#define	DISTMAT_COMPTYPE1   "distance_matrix.component_type1"
#define	DISTMAT_COMPTYPE2   "distance_matrix.component_type2"
#define	DISTMAT_LLEN   "distance_matrix.link_length"
#define	DISTMAT_DIST   "distance_matrix.distance"
#define	DISTMAT_KL   "distance_matrix.link_constant"
#define	DISTMAT_KD   "distance_matrix.distance_constant"
#define	DISTMAT_POTTYPE   "distance_matrix.potential_type"
#define	ANGLEMAT_COMPTYPE1   "angle_matrix.component_type1"
#define	ANGLEMAT_COMPTYPE2   "angle_matrix.component_type2"
#define	ANGLEMAT_COMPTYPE3   "angle_matrix.component_type3"
#define	ANGLEMAT_ANGLE   "angle_matrix.angle"
#define	ANGLEMAT_KA   "angle_matrix.angle_constant"
#define	_Bmaterial_
#define	MATERIAL_NAME   "material.name"
#define	MATERIAL_DENSITY   "material.density"
#define	MATERIAL_DENS_UNIT   "material.density_unit"

Functions
Bmodparam	model_param_generate (Bmodel *model)
	Generates a model parameter file from a model. More...
int	model_param_generate (Bmodparam &md, Bmodel *model)
int	model_param_set_type_indices (Bmodel *model, Bmodparam &mp)
	Sets the component type indices from the model parameters. More...
map< string, Bcomptype >	read_atom_properties (Bstring &filename)
map< string, Bmaterial >	read_material_properties (Bstring &filename)
int	write_material_properties (Bstring &filename, map< string, Bmaterial > material)
Bmodparam	read_dynamics_parameters (Bstring &filename)
	Reads a model parameter file. More...
int	update_dynamics_parameters (Bmodparam &md, Bstring &filename)
	Updates model parameters from a parameter file. More...
int	write_dynamics_parameters (Bstring &filename, Bmodparam &md)
	Writes a model parameter file. More...

Detailed Description

Header to read and write model dynamics parameters in STAR format.

Author

Bernard Heymann

Date

Created: 20100305

Modified: 20210224

Macro Definition Documentation

_Bmaterial_

#define _Bmaterial_

ANGLEMAT_ANGLE

#define ANGLEMAT_ANGLE   "angle_matrix.angle"

ANGLEMAT_COMPTYPE1

#define ANGLEMAT_COMPTYPE1   "angle_matrix.component_type1"

ANGLEMAT_COMPTYPE2

#define ANGLEMAT_COMPTYPE2   "angle_matrix.component_type2"

ANGLEMAT_COMPTYPE3

#define ANGLEMAT_COMPTYPE3   "angle_matrix.component_type3"

ANGLEMAT_KA

#define ANGLEMAT_KA   "angle_matrix.angle_constant"

DISTMAT_COMPTYPE1

#define DISTMAT_COMPTYPE1   "distance_matrix.component_type1"

DISTMAT_COMPTYPE2

#define DISTMAT_COMPTYPE2   "distance_matrix.component_type2"

DISTMAT_DIST

#define DISTMAT_DIST   "distance_matrix.distance"

DISTMAT_KD

#define DISTMAT_KD   "distance_matrix.distance_constant"

DISTMAT_KL

#define DISTMAT_KL   "distance_matrix.link_constant"

DISTMAT_LLEN

#define DISTMAT_LLEN   "distance_matrix.link_length"

DISTMAT_POTTYPE

#define DISTMAT_POTTYPE   "distance_matrix.potential_type"

MATERIAL_DENS_UNIT

#define MATERIAL_DENS_UNIT   "material.density_unit"

MATERIAL_DENSITY

#define MATERIAL_DENSITY   "material.density"

MATERIAL_NAME

#define MATERIAL_NAME   "material.name"

Function Documentation

model_param_generate() [1/2]

Bmodparam model_param_generate

(

Bmodel *

model

)

Generates a model parameter file from a model.

Parameters

*model

linked list of models.

Returns

Bmodparam* new model parameter structure.

All the types in a list of models are collated into a string list of
types for a new model parameter structure.
The distances between component types in the matrix is set to the
smallest such distance between components of the relevant types.
The distance constant is set to 1.
The distance potential type is set to 2 (soft sphere).

model_param_generate() [2/2]

int model_param_generate	(	Bmodparam &	md,
		Bmodel *	model
	)

model_param_set_type_indices()

int model_param_set_type_indices	(	Bmodel *	model,
		Bmodparam &	md
	)

Sets the component type indices from the model parameters.

Parameters

*model	linked list of models.
&md	model parameter structure.

Returns

int 0.

The position of a type in the distance matrix type list determines
the type index within the distance matrix itself.
The indices of the component types within each model is then set
to the corresponding index for the distance matrix.
If the type is not represented in the distance matrix, its index
is set to -1.

read_atom_properties()

map< string, Bcomptype > read_atom_properties

(

Bstring &

filename

)

read_dynamics_parameters()

Bmodparam read_dynamics_parameters

(

Bstring &

filename

)

Reads a model parameter file.

Parameters

&filename

file name.

Returns

Bmodparam new model parameter structure.

The only format supported is a STAR format.

read_material_properties()

map< string, Bmaterial > read_material_properties

(

Bstring &

filename

)

update_dynamics_parameters()

int update_dynamics_parameters	(	Bmodparam &	md,
		Bstring &	filename
	)

Updates model parameters from a parameter file.

Parameters

&md	model parameters.
&filename	file name.

Returns

int 0.

The only format supported is a STAR format.

write_dynamics_parameters()

int write_dynamics_parameters	(	Bstring &	filename,
		Bmodparam &	md
	)

Writes a model parameter file.

Parameters

&filename	file name.
&md	model parameter structure.

Returns

int 0.

The only format supported is a STAR format.

write_material_properties()

int write_material_properties	(	Bstring &	filename,
		map< string, Bmaterial >	material
	)