| Bsoft 2.0.5 Bernard's software package

model_select.h
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1
9 #include "rwmodel.h"
10 #include "Bimage.h"
11 #include "Bstring.h"
12
13 /* Function prototypes */
14 long model_select(Bmodel* model, Bstring& comptype);
15 long model_select(Bmodel* model, long number);
16 long model_select_all(Bmodel* model);
17 long model_select_unknowns(Bmodel* model);
18 long model_reset_selection(Bmodel* model);
19 long model_unset_selection(Bmodel* model);
20 long model_invert_selection(Bmodel* model);
21 long model_select_sets(Bmodel* model, int size, int flag);
22 long model_select_number_of_components(Bmodel* model, int ncomp_min, int ncomp_max);
23 long model_select_closed(Bmodel* model, int closure_rule, int val_order);
24 long model_select_fullerene(Bmodel* model);
25 long model_select_non_fullerene(Bmodel* model);
26 long model_select_valence(Bmodel* model, int valence);
27 long model_select_polygons(Bmodel* model, int order);
28 long model_select_first(Bmodel* model, int first);
29 long model_select_in_mask(Bmodel* model, Bimage* pmask);
30 long model_delete(Bmodel** model);
31 long model_delete_comp_type(Bmodel* model, Bstring& comptype);
32 long model_delete_non_selected(Bmodel** model);
33 long model_selection_stats(Bmodel* model);
34 long model_type_from_selection(Bmodel* model, Bstring* comp_type, Bstring& filename);
35 long model_fom_deselect(Bmodel* model, double fom_cutoff);
36 long model_fom_max_fraction_deselect(Bmodel* model, double fom_fraction);
37 long models_radius_deselect(Bmodel* model, double minrad, double maxrad);
38 long model_fom_histogram(Bmodel* model, double fom_step);
39 long model_fom_ranking(Bmodel* model, int nrank);
40 long model_delete_overlapped_components(Bmodel** model, double distance);
41 long model_average_overlapped_components(Bmodel* model, double distance);
42 long model_prune_simple(Bmodel* model, double mindist);
43 long model_prune_fom(Bmodel* model, double distance);
44 long model_prune_similar(Bmodel* model);
45 long model_prune_fit(Bmodel* model, double distance);
46 long model_prune_large(Bmodel* model, double sampling);
47 long model_find_overlap(Bmodel* model, Bstring& reffile, double distance);
48
49
distance
double distance(vector< T1 > &v1, vector< T2 > &v2)
Definition: Vector3.h:536
model_select_unknowns
long model_select_unknowns(Bmodel *model)
Resets the selection to all unknown models.
Definition: model_select.cpp:208
model_prune_fit
long model_prune_fit(Bmodel *model, double distance)
Deselects components based on overlap distance and the FOM.
Definition: model_select.cpp:1805
Bimage.h
Header file for image class.
model_type_from_selection
long model_type_from_selection(Bmodel *model, Bstring *comp_type, Bstring &filename)
Converts selection numbers to different types.
Definition: model_select.cpp:1063
model_fom_histogram
long model_fom_histogram(Bmodel *model, double fom_step)
Selects components based on the FOM.
Definition: model_select.cpp:1254
model_select_fullerene
long model_select_fullerene(Bmodel *model)
Selects fullerene type models.
Definition: model_select.cpp:448
model_select_first
long model_select_first(Bmodel *model, int first)
Selects the first number of components.
Definition: model_select.cpp:566
model_select
long model_select(Bmodel *model, Bstring &comptype)
Selects models, components and component types.
Definition: model_select.cpp:36
model_prune_simple
long model_prune_simple(Bmodel *model, double mindist)
Prunes overlapping components based on a distance criterion.
Definition: model_select.cpp:1468
model_find_overlap
long model_find_overlap(Bmodel *model, Bstring &reffile, double distance)
Finds the components that overlap with the reference.
Definition: model_select.cpp:2056
model_delete
long model_delete(Bmodel **model)
Deletes tagged models, components and links.
Definition: model_select.cpp:623
model_select_polygons
long model_select_polygons(Bmodel *model, int order)
Selects model polygons with a given order.
Definition: model_select.cpp:535
model_prune_large
long model_prune_large(Bmodel *model, double sampling)
Deselects components based on overlap distance and the FOM.
Definition: model_select.cpp:1936
model_delete_overlapped_components
long model_delete_overlapped_components(Bmodel **model, double distance)
Deletes components that are too close to others.
Definition: model_select.cpp:1396
Bimage
General image parameter class.
Definition: Bimage.h:163
model_prune_similar
long model_prune_similar(Bmodel *model)
Averages similar components and reduces redundancy.
Definition: model_select.cpp:1610
model_select_closed
long model_select_closed(Bmodel *model, int closure_rule, int val_order)
Determines if a polyhedron is closed given a rule.
Definition: model_select.cpp:397
model_fom_deselect
long model_fom_deselect(Bmodel *model, double fom_cutoff)
Deselects components based on the FOM.
Definition: model_select.cpp:1154
model_average_overlapped_components
long model_average_overlapped_components(Bmodel *model, double distance)
Averages components within a distance.
Definition: model_select.cpp:1425
model_selection_stats
long model_selection_stats(Bmodel *model)
Calculates selection statistics.
Definition: model_select.cpp:870
model
Bmodel * model
Definition: bshow.cpp:32
model_invert_selection
long model_invert_selection(Bmodel *model)
Inverts the selection of all components.
Definition: model_select.cpp:286
Bstring
Definition: Bstring.h:29
model_reset_selection
long model_reset_selection(Bmodel *model)
Resets the selection to all components.
Definition: model_select.cpp:232
model_delete_non_selected
long model_delete_non_selected(Bmodel **model)
Deletes selected components and associated links from the model.
Definition: model_select.cpp:781
model_fom_ranking
long model_fom_ranking(Bmodel *model, int nrank)
Ranks components based on the FOM.
Definition: model_select.cpp:1307
model_fom_max_fraction_deselect
long model_fom_max_fraction_deselect(Bmodel *model, double fom_fraction)
Deselects components based on the FOM relative to the maximum FOM.
Definition: model_select.cpp:1180
rwmodel.h
Header file for reading and writing atomic model files.
models_radius_deselect
long models_radius_deselect(Bmodel *model, double minrad, double maxrad)
Deselects components based on the distance from the origin.
Definition: model_select.cpp:1215
Bstring.h
Header file for the string class.
model_select_sets
long model_select_sets(Bmodel *model, int size, int flag)
Selects sets of components, each set with the same size.
Definition: model_select.cpp:312
model_select_non_fullerene
long model_select_non_fullerene(Bmodel *model)
Selects non-fullerene type models.
Definition: model_select.cpp:477
model_select_in_mask
long model_select_in_mask(Bmodel *model, Bimage *pmask)
Selects components within a mask.
Definition: model_select.cpp:590
Bmodel
Definition: rwmodel.h:119
model_select_all
long model_select_all(Bmodel *model)
Resets the selection to all models.
Definition: model_select.cpp:193
model_select_valence
long model_select_valence(Bmodel *model, int valence)
Selects fullerene type models.
Definition: model_select.cpp:508
model_prune_fom
long model_prune_fom(Bmodel *model, double distance)
Deselects components based on overlap distance and the FOM.
Definition: model_select.cpp:1518
model_select_number_of_components
long model_select_number_of_components(Bmodel *model, int ncomp_min, int ncomp_max)
Selects models within a range of the number of components.
Definition: model_select.cpp:359
model_delete_comp_type
long model_delete_comp_type(Bmodel *model, Bstring &comptype)
Deletes components based on their types.
Definition: model_select.cpp:720
model_unset_selection
long model_unset_selection(Bmodel *model)
Unsets the selection to all components but not models.
Definition: model_select.cpp:261