Functions to create the 'Volumes' window
Functions to compute system / fragment / molecular volumes. More...

#include "global.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
#include "glview.h"
#include "atom_edit.h"

Include dependency graph for w_volumes.c:

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]

Detailed Description

Functions to create the 'Volumes' window
Functions to compute system / fragment / molecular volumes.

Author: Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file w_volumes.c.

Function Documentation

◆ add_frag_mol_vol_data()

void add_frag_mol_vol_data	(	GtkWidget *	vbox,
		project *	this_proj,
		glwin *	view,
		int	geo )

add fragment / molecule volume data to the search tab

Parameters

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.

◆ adjust_vol_md_step()

void adjust_vol_md_step	(	project *	this_proj,
		int	geo )

update volume value labels

Parameters

this_proj	the target project
geo	2 = fragment(s), 3 = molecule(s)

Definition at line 475 of file w_volumes.c.

◆ cap_volume()

double cap_volume	(	double	ht,
		double	dh )

compute cap volume

Parameters

ht	cap height
dh	sphere radius

Definition at line 139 of file w_volumes.c.

◆ center_this_molecule()

void center_this_molecule ( glwin * view )

extern

center atomic coordinates around (0,0,0) and refresh shaders

Parameters

view	the target glwin

Definition at line 1522 of file glview.c.

◆ clean_volumes_data()

void clean_volumes_data ( glwin * view )

clean volume data

Parameters

view	the target glwin

Definition at line 83 of file w_volumes.c.

◆ draw_cuboid()

double draw_cuboid	(	gboolean	draw,
		int	SHADID,
		int	shadnum,
		mat4_t	rot,
		vec3_t	cpos,
		double	paral[3][3],
		ColRGBA	col,
		double	slab_alpha )

extern

draw cuboid vertices

Parameters

draw	draw or not (1/0)
SHADID	shader id
shadnum	shader number
rot	rotation matrix
cpos	position of center of slab
paral	cell parameters
col	slab color
slab_alpha	slab opacity

Definition at line 523 of file d_box.c.

◆ fm_molecular_volumes()

G_MODULE_EXPORT void fm_molecular_volumes	(	GtkButton *	but,
		gpointer	data )

compute fragment / molecule volume

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 535 of file w_volumes.c.

◆ fm_set_volume_color()

G_MODULE_EXPORT void fm_set_volume_color	(	GtkColorChooser *	colob,
		gpointer	data )

change fragment / molecule volume color

Parameters

colob	the GtkColorChooser sending the signal
data	the associated data pointer

Definition at line 676 of file w_volumes.c.

◆ fm_show_volumes()

G_MODULE_EXPORT void fm_show_volumes	(	GtkToggleButton *	but,
		gpointer	data )

toggle show / hide fragment / molecule volume callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 635 of file w_volumes.c.

◆ frag_mol_volume_search()

GtkWidget * frag_mol_volume_search	(	project *	this_proj,
		int	g )

create the fragment(s) / molecule(s) search widget

Parameters

this_proj	the target project
g	2 = fragment(s), 3 = molecule(s)

Definition at line 875 of file w_volumes.c.

◆ frag_mol_volume_tab()

GtkWidget * frag_mol_volume_tab	(	glwin *	view,
		int	geo )

create the fragment(s) / molecule(s) tab

Parameters

view	the target glwin
geo	2 = fragment(s), 3 = molecule(s)

Definition at line 908 of file w_volumes.c.

◆ get_atoms_box()

double get_atoms_box	(	project *	this_proj,
		int	rid,
		int	sid,
		int	geo,
		int	gid )

find volume box parameters for object

Parameters

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.

◆ get_atoms_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

Parameters

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.

◆ get_sphere_caps_volume()

double get_sphere_caps_volume	(	double	dab,
		double	rad,
		double	rbd )

compute sphere cap volume

Parameters

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.

◆ molecular_volume()

double molecular_volume	(	int	nats,
		atom *	ats_vol,
		double	baryc[3],
		double *	rvdws,
		double	a_ang,
		double	b_ang,
		double	c_ang )

compute volume

Parameters

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.

◆ molecular_volumes()

G_MODULE_EXPORT void molecular_volumes	(	GtkButton *	but,
		gpointer	data )

compute volume

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 445 of file w_volumes.c.

◆ set_angular_precision()

G_MODULE_EXPORT void set_angular_precision	(	GtkComboBox *	box,
		gpointer	data )

change angular precision

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 999 of file w_volumes.c.

◆ set_md_step_vol()

G_MODULE_EXPORT void set_md_step_vol	(	GtkSpinButton *	res,
		gpointer	data )

change MD step spin callback

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 694 of file w_volumes.c.

◆ set_volume_color()

G_MODULE_EXPORT void set_volume_color	(	GtkColorChooser *	colob,
		gpointer	data )

change volume color

Parameters

colob	the GtkColorChooser sending the signal
data	the associated data pointer

Definition at line 658 of file w_volumes.c.

◆ show_volumes()

G_MODULE_EXPORT void show_volumes	(	GtkToggleButton *	but,
		gpointer	data )

toggle show / hide volume callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 601 of file w_volumes.c.

◆ sphere_volume()

double sphere_volume ( double rad )

compute sphere volume

Parameters

rad	sphere radius

Definition at line 173 of file w_volumes.c.

◆ update_vol_frag_mol_search()

G_MODULE_EXPORT void update_vol_frag_mol_search	(	GtkEntry *	res,
		gpointer	data )

update fragment / molecule search entry

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 822 of file w_volumes.c.

◆ vol_model_tab()

GtkWidget * vol_model_tab ( glwin * view )

create the 'Model' volume tab

Parameters

view	the target glwin

Definition at line 1041 of file w_volumes.c.

◆ window_volumes()

G_MODULE_EXPORT void window_volumes	(	GtkWidget *	widg,
		gpointer	data )

create the 'Volumes' window callback

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1131 of file w_volumes.c.

Variable Documentation

◆ vamax

double vamax[3]

Definition at line 254 of file w_volumes.c.

◆ vamin

double vamin[3]

Definition at line 254 of file w_volumes.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_frag_mol_vol_data()

◆ adjust_vol_md_step()

◆ cap_volume()

◆ center_this_molecule()

◆ clean_volumes_data()

◆ draw_cuboid()

◆ fm_molecular_volumes()

◆ fm_set_volume_color()

◆ fm_show_volumes()

◆ frag_mol_volume_search()

◆ frag_mol_volume_tab()

◆ get_atoms_box()

◆ get_atoms_volume()

◆ get_sphere_caps_volume()

◆ molecular_volume()

◆ molecular_volumes()

◆ set_angular_precision()

◆ set_md_step_vol()

◆ set_volume_color()

◆ show_volumes()

◆ sphere_volume()

◆ update_vol_frag_mol_search()

◆ vol_model_tab()

◆ window_volumes()

Variable Documentation

◆ vamax

◆ vamin