| Bsoft 2.0.5 Bernard's software package

model_util.h
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1
9 #include "rwmodel.h"
10 #include "rwmolecule.h"
11 #include "Bstring.h"
12
13 // Function prototypes
14 long models_process(Bmodel* model, long (modfunc)(Bmodel*));
15 long models_process(Bmodel* model, long i, long (modfunc)(Bmodel*, long));
16 long models_process(Bmodel* model, double d, long (modfunc)(Bmodel*, double));
17 long models_process(Bmodel* model, Bstring& str, long (modfunc)(Bmodel*, Bstring& str));
18 long model_list(Bmodel* model);
19 long model_list_comp(Bmodel* model);
20 long model_replace_components(Bmodel* model, Bmodel* modref);
21 long model_merge(Bmodel* model);
22 long model_number_ids(Bmodel* model);
23 long model_rename_components(Bmodel* model);
24 double model_mass(Bmodel* model);
25 long model_mass_all(Bmodel* model);
26 Vector3<double> model_center_of_mass(Bmodel* model);
27 double model_gyration_radius(Bmodel* model);
28 Vector3<double> model_principal_axes(Bmodel* model, Vector3<double>* eigenvec);
29 long model_principal_axes(Bmodel* model);
30 long model_radial_distribution(Bmodel* model, double interval);
31 Bmolgroup* model_assemble(Bmodel* model, Bstring& paramfile, int separate);
32 Bmodel* model_generate_com(Bmolgroup* molgroup);
33 long model_update_centers_of_mass(Bmodel* model, Bmolgroup* molgroup);
34 long model_average_components(Bmodel* model, int number);
35 Bcomponent** component_get_array(Bmodel* model, long& ncomp);
36 Vector3<double> component_plane(Bcomponent** comparray, double& offset);
37
model_number_ids
long model_number_ids(Bmodel *model)
Add a number to each model id.
Definition: model_util.cpp:356
component_get_array
Bcomponent ** component_get_array(Bmodel *model, long &ncomp)
Generates an array of pointers to component structures.
Definition: model_util.cpp:903
model_radial_distribution
long model_radial_distribution(Bmodel *model, double interval)
Calculates the radial distribution function of a model.
Definition: model_util.cpp:605
model_average_components
long model_average_components(Bmodel *model, int number)
Averages sequential components.
Definition: model_util.cpp:866
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
model_rename_components
long model_rename_components(Bmodel *model)
Rename components.
Definition: model_util.cpp:378
model_list_comp
long model_list_comp(Bmodel *model)
Lists models with component counts in table form.
Definition: model_util.cpp:158
model_gyration_radius
double model_gyration_radius(Bmodel *model)
Calculates the radius of gyration for a model.
Definition: model_util.cpp:503
model_generate_com
Bmodel * model_generate_com(Bmolgroup *molgroup)
Calculates the centers-of-mass of molecule group components and generates a new model.
Definition: model_util.cpp:790
model
Bmodel * model
Definition: bshow.cpp:32
component_plane
Vector3< double > component_plane(Bcomponent **comparray, double &offset)
Calculates a plane through an array of components.
Definition: model_util.cpp:933
Bstring
Definition: Bstring.h:29
model_principal_axes
Vector3< double > model_principal_axes(Bmodel *model, Vector3< double > *eigenvec)
Calculates the principal axes of a model.
Definition: model_util.cpp:534
rwmodel.h
Header file for reading and writing atomic model files.
Vector3< double >
Bstring.h
Header file for the string class.
model_mass_all
long model_mass_all(Bmodel *model)
Calculates the masses of all the models in the list.
Definition: model_util.cpp:445
Bmodel
Definition: rwmodel.h:119
model_merge
long model_merge(Bmodel *model)
Merges components from all models into one.
Definition: model_util.cpp:299
model_center_of_mass
Vector3< double > model_center_of_mass(Bmodel *model)
Definition: model_util.cpp:475
model_replace_components
long model_replace_components(Bmodel *model, Bmodel *modref)
Replaces all components in a model with reference components.
Definition: model_util.cpp:227
model_mass
double model_mass(Bmodel *model)
Calculates the mass of a model from component masses.
Definition: model_util.cpp:416
models_process
long models_process(Bmodel *model, long(modfunc)(Bmodel *))
Process a list of models using the specified function.
Definition: model_util.cpp:36
model_update_centers_of_mass
long model_update_centers_of_mass(Bmodel *model, Bmolgroup *molgroup)
Updates the centers-of-mass of molecule group components.
Definition: model_util.cpp:839
model_assemble
Bmolgroup * model_assemble(Bmodel *model, Bstring &paramfile, int separate)
Concatenates selected molecules into one group.
Definition: model_util.cpp:688
model_list
long model_list(Bmodel *model)
Lists models in table form.
Definition: model_util.cpp:127
Bcomponent
Definition: rwmodel.h:51