atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to create the 'Volumes' window
Functions to compute system / fragment / molecular volumes.
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#include "global.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
#include "glview.h"
#include "atom_edit.h"
Go to the source code of this file.
Functions | |
void | center_this_molecule (glwin *view) |
center atomic coordinates around (0,0,0) and refresh shaders | |
double | draw_cuboid (gboolean draw, int SHADID, int shadnum, mat4_t rot, vec3_t cpos, double paral[3][3], ColRGBA col, double slab_alpha) |
draw cuboid vertices | |
void | clean_volumes_data (glwin *view) |
clean volume data | |
double | cap_volume (double ht, double dh) |
compute cap volume | |
double | get_sphere_caps_volume (double dab, double rad, double rbd) |
compute sphere cap volume | |
double | sphere_volume (double rad) |
compute sphere volume | |
double | get_atoms_volume (project *this_proj, int rid, int sid, int gid, int gcid) |
compute exact atomic volume for all system or fragment or molecule | |
double | molecular_volume (int nats, atom *ats_vol, double baryc[3], double *rvdws, double a_ang, double b_ang, double c_ang) |
compute volume | |
double | get_atoms_box (project *this_proj, int rid, int sid, int geo, int gid) |
find volume box parameters for object | |
G_MODULE_EXPORT void | molecular_volumes (GtkButton *but, gpointer data) |
compute volume | |
void | adjust_vol_md_step (project *this_proj, int geo) |
update volume value labels | |
G_MODULE_EXPORT void | fm_molecular_volumes (GtkButton *but, gpointer data) |
compute fragment / molecule volume | |
G_MODULE_EXPORT void | show_volumes (GtkToggleButton *but, gpointer data) |
toggle show / hide volume callback GTK3 | |
G_MODULE_EXPORT void | fm_show_volumes (GtkToggleButton *but, gpointer data) |
toggle show / hide fragment / molecule volume callback GTK3 | |
G_MODULE_EXPORT void | set_volume_color (GtkColorChooser *colob, gpointer data) |
change volume color | |
G_MODULE_EXPORT void | fm_set_volume_color (GtkColorChooser *colob, gpointer data) |
change fragment / molecule volume color | |
G_MODULE_EXPORT void | set_md_step_vol (GtkSpinButton *res, gpointer data) |
change MD step spin callback | |
void | add_frag_mol_vol_data (GtkWidget *vbox, project *this_proj, glwin *view, int geo) |
add fragment / molecule volume data to the search tab | |
G_MODULE_EXPORT void | update_vol_frag_mol_search (GtkEntry *res, gpointer data) |
update fragment / molecule search entry | |
GtkWidget * | frag_mol_volume_search (project *this_proj, int g) |
create the fragment(s) / molecule(s) search widget | |
GtkWidget * | frag_mol_volume_tab (glwin *view, int geo) |
create the fragment(s) / molecule(s) tab | |
G_MODULE_EXPORT void | set_angular_precision (GtkComboBox *box, gpointer data) |
change angular precision | |
GtkWidget * | vol_model_tab (glwin *view) |
create the 'Model' volume tab | |
G_MODULE_EXPORT void | window_volumes (GtkWidget *widg, gpointer data) |
create the 'Volumes' window callback | |
Variables | |
double | vamin [3] |
double | vamax [3] |
Functions to create the 'Volumes' window
Functions to compute system / fragment / molecular volumes.
Definition in file w_volumes.c.
add fragment / molecule volume data to the search tab
vbox | the GtkWidget sending the signal |
this_proj | the target project |
view | the target glwin |
geo | 2 = fragment(s), 3 = molecule(s) |
Definition at line 712 of file w_volumes.c.
void adjust_vol_md_step | ( | project * | this_proj, |
int | geo ) |
update volume value labels
this_proj | the target project |
geo | 2 = fragment(s), 3 = molecule(s) |
Definition at line 475 of file w_volumes.c.
double cap_volume | ( | double | ht, |
double | dh ) |
compute cap volume
ht | cap height |
dh | sphere radius |
Definition at line 139 of file w_volumes.c.
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extern |
void clean_volumes_data | ( | glwin * | view | ) |
G_MODULE_EXPORT void fm_molecular_volumes | ( | GtkButton * | but, |
gpointer | data ) |
compute fragment / molecule volume
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 535 of file w_volumes.c.
G_MODULE_EXPORT void fm_set_volume_color | ( | GtkColorChooser * | colob, |
gpointer | data ) |
change fragment / molecule volume color
colob | the GtkColorChooser sending the signal |
data | the associated data pointer |
Definition at line 676 of file w_volumes.c.
G_MODULE_EXPORT void fm_show_volumes | ( | GtkToggleButton * | but, |
gpointer | data ) |
toggle show / hide fragment / molecule volume callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 635 of file w_volumes.c.
GtkWidget * frag_mol_volume_search | ( | project * | this_proj, |
int | g ) |
create the fragment(s) / molecule(s) search widget
this_proj | the target project |
g | 2 = fragment(s), 3 = molecule(s) |
Definition at line 875 of file w_volumes.c.
GtkWidget * frag_mol_volume_tab | ( | glwin * | view, |
int | geo ) |
create the fragment(s) / molecule(s) tab
view | the target glwin |
geo | 2 = fragment(s), 3 = molecule(s) |
Definition at line 908 of file w_volumes.c.
double get_atoms_box | ( | project * | this_proj, |
int | rid, | ||
int | sid, | ||
int | geo, | ||
int | gid ) |
find volume box parameters for object
this_proj | the target project |
rid | type of radius |
sid | the MD step |
geo | -1 = all system, 2 = fragment(s), 3 = molecule(s) |
gid | fragment or molecule id number |
Definition at line 326 of file w_volumes.c.
double get_atoms_volume | ( | project * | this_proj, |
int | rid, | ||
int | sid, | ||
int | gid, | ||
int | gcid ) |
compute exact atomic volume for all system or fragment or molecule
this_proj | the target project |
rid | the type of atomic radius(ii) |
sid | the MD step |
gid | -1 = all system, 2 = fragment(s), 3 = molecule(s) |
gcid | fragment or molecule id number |
Definition at line 189 of file w_volumes.c.
double get_sphere_caps_volume | ( | double | dab, |
double | rad, | ||
double | rbd ) |
compute sphere cap volume
dab | distance between the center of the 2 spheres |
rad | sphere a radius |
rbd | sphere b radius |
Definition at line 153 of file w_volumes.c.
double molecular_volume | ( | int | nats, |
atom * | ats_vol, | ||
double | baryc[3], | ||
double * | rvdws, | ||
double | a_ang, | ||
double | b_ang, | ||
double | c_ang ) |
compute volume
nats | number of atoms |
ats_vol | the list of atom(s) |
baryc | barycenter of the atomic coordinates |
rvdws | the list of atomic radius (ii) |
a_ang | x axis rotation angle |
b_ang | y axis rotation angle |
c_ang | z axis rotation angle |
Definition at line 269 of file w_volumes.c.
G_MODULE_EXPORT void molecular_volumes | ( | GtkButton * | but, |
gpointer | data ) |
compute volume
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 445 of file w_volumes.c.
G_MODULE_EXPORT void set_angular_precision | ( | GtkComboBox * | box, |
gpointer | data ) |
change angular precision
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 999 of file w_volumes.c.
G_MODULE_EXPORT void set_md_step_vol | ( | GtkSpinButton * | res, |
gpointer | data ) |
change MD step spin callback
res | the GtkSpinButton sending the signal |
data | the associated data pointer |
Definition at line 694 of file w_volumes.c.
G_MODULE_EXPORT void set_volume_color | ( | GtkColorChooser * | colob, |
gpointer | data ) |
change volume color
colob | the GtkColorChooser sending the signal |
data | the associated data pointer |
Definition at line 658 of file w_volumes.c.
G_MODULE_EXPORT void show_volumes | ( | GtkToggleButton * | but, |
gpointer | data ) |
toggle show / hide volume callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 601 of file w_volumes.c.
double sphere_volume | ( | double | rad | ) |
G_MODULE_EXPORT void update_vol_frag_mol_search | ( | GtkEntry * | res, |
gpointer | data ) |
update fragment / molecule search entry
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 822 of file w_volumes.c.
GtkWidget * vol_model_tab | ( | glwin * | view | ) |
create the 'Model' volume tab
view | the target glwin |
Definition at line 1041 of file w_volumes.c.
G_MODULE_EXPORT void window_volumes | ( | GtkWidget * | widg, |
gpointer | data ) |
create the 'Volumes' window callback
widg | the GtkWidget sending the signal |
data | the associated data pointer |
Definition at line 1131 of file w_volumes.c.
double vamax[3] |
Definition at line 254 of file w_volumes.c.
double vamin[3] |
Definition at line 254 of file w_volumes.c.