atomes 1.2.1
atomes: an atomic scale modeling tool box
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preferences.h File Reference

Preference variable declarations. More...

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Data Structures

struct  bond_cutoff
 
struct  element_radius
 
struct  element_color
 
struct  rep_data
 

Typedefs

typedef struct bond_cutoff bond_cutoff
 bond cutoff data structure
 
typedef struct element_radius element_radius
 element radius data structure
 
typedef struct element_color element_color
 element color data structure
 
typedef struct rep_data rep_data
 representation data structure
 

Functions

float get_radius (int object, int col, int z, element_radius *rad_list)
 retrieve the radius/width of a species depending on style
 
ColRGBA get_spec_color (int z, element_color *clist)
 retrieve the color of a chemical species
 
GtkWidget * adv_box (GtkWidget *box, char *lab, int vspace, int size, float xalign)
 create a box with markup label
 
void duplicate_background_data (background *new_back, background *old_back)
 duplicate background data structure
 
void duplicate_box_data (box *new_box, box *old_box)
 duplicate box_data data structure
 
void duplicate_axis_data (axis *new_axis, axis *old_axis)
 duplicate axis_data data structure
 
void set_atomes_preferences ()
 set software default parameters
 

Variables

gboolean preferences
 
double default_totcut
 
double tmp_totcut
 
bond_cutoffdefault_bond_cutoff
 
bond_cutofftmp_bond_cutoff
 
int * default_num_delta
 
int * tmp_num_delta
 
double * default_delta_t
 
gchar * default_ring_param [7]
 
int * default_rsparam
 
int * tmp_rsparam
 
gchar * default_chain_param [7]
 
int * default_csparam
 
int * tmp_csparam
 
int * default_opengl
 
int * tmp_opengl
 
Material default_material
 
Material tmp_material
 
Lightning default_lightning
 
Lightning tmp_lightning
 
Fog default_fog
 
Fog tmp_fog
 
element_radiusdefault_atomic_rad [16]
 
element_radiustmp_atomic_rad [16]
 
element_radiusdefault_bond_rad [6]
 
element_radiustmp_bond_rad [6]
 
gboolean default_clones
 
gboolean * default_o_at_rs
 
double * default_at_rs
 
gboolean * default_o_bd_rw
 
double * default_bd_rw
 
screen_label default_label [5]
 
screen_labeltmp_label [5]
 
int default_acl_format [2]
 
int tmp_acl_format [2]
 
gboolean default_mtilt [2]
 
gboolean tmp_mtilt [2]
 
int default_mpattern [2]
 
int tmp_mpattern [2]
 
int default_mfactor [2]
 
int tmp_mfactor [2]
 
double default_mwidth [2]
 
double tmp_mwidth [2]
 
rep_data default_rep
 
rep_datatmp_rep
 
rep_editionpref_rep_win
 
background default_background
 
backgroundtmp_background
 
box default_box
 
boxtmp_box
 
box_editionpref_box_win
 
axis default_axis
 
axistmp_axis
 
axis_editionpref_axis_win
 
ColRGBA default_sel_color [2]
 
gradient_editionpref_gradient_win
 
element_colordefault_label_color [2]
 
element_colordefault_atom_color [2]
 
tintpref_pointer
 
opengl_editionpref_ogl_edit
 

Detailed Description

Preference variable declarations.

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 preferences.h.

Typedef Documentation

◆ bond_cutoff

typedef struct bond_cutoff bond_cutoff

bond cutoff data structure

Definition at line 39 of file preferences.h.

◆ element_color

typedef struct element_color element_color

element color data structure

Definition at line 66 of file preferences.h.

◆ element_radius

typedef struct element_radius element_radius

element radius data structure

Definition at line 53 of file preferences.h.

◆ rep_data

typedef struct rep_data rep_data

representation data structure

Definition at line 79 of file preferences.h.

Function Documentation

◆ adv_box()

GtkWidget * adv_box ( GtkWidget * box,
char * lab,
int vspace,
int size,
float xalign )
extern

create a box with markup label

Parameters
boxthe box to insert the widget in
lablabel
vspacevertical space
sizesize
xalignx alignement

Definition at line 151 of file w_advance.c.

◆ duplicate_axis_data()

void duplicate_axis_data ( axis * new_axis,
axis * old_axis )
extern

duplicate axis_data data structure

Parameters
new_axisthe new axis_data structure
old_axisthe axis_data structure to copy

Definition at line 4415 of file preferences.c.

◆ duplicate_background_data()

void duplicate_background_data ( background * new_back,
background * old_back )
extern

duplicate background data structure

Parameters
new_backthe new background structure
old_backthe background structure to copy

Definition at line 4378 of file preferences.c.

◆ duplicate_box_data()

void duplicate_box_data ( box * new_box,
box * old_box )
extern

duplicate box_data data structure

Parameters
new_boxthe new box structure
old_boxthe box structure to copy

Definition at line 4399 of file preferences.c.

◆ get_radius()

float get_radius ( int object,
int col,
int z,
element_radius * rad_list )
extern

retrieve the radius/width of a species depending on style

Parameters
objectthe object to look at
colmodifier for tabulated radii
zatomic number
rad_listpre allocated data, if any

Definition at line 2564 of file preferences.c.

◆ get_spec_color()

ColRGBA get_spec_color ( int z,
element_color * clist )
extern

retrieve the color of a chemical species

Parameters
zatomic number
clistthe target color list, if any

Definition at line 2656 of file preferences.c.

◆ set_atomes_preferences()

void set_atomes_preferences ( )
extern

set software default parameters

Definition at line 2248 of file preferences.c.

Variable Documentation

◆ default_acl_format

int default_acl_format[2]
extern

Definition at line 244 of file preferences.c.

◆ default_at_rs

double* default_at_rs
extern

Definition at line 235 of file preferences.c.

◆ default_atom_color

element_color* default_atom_color[2]
extern

Definition at line 212 of file preferences.c.

◆ default_atomic_rad

element_radius* default_atomic_rad[16]
extern

Definition at line 206 of file preferences.c.

◆ default_axis

axis default_axis
extern

Definition at line 264 of file preferences.c.

◆ default_background

background default_background
extern

Definition at line 258 of file preferences.c.

◆ default_bd_rw

double* default_bd_rw
extern

Definition at line 239 of file preferences.c.

◆ default_bond_cutoff

bond_cutoff* default_bond_cutoff
extern

Definition at line 179 of file preferences.c.

◆ default_bond_rad

element_radius* default_bond_rad[6]
extern

Definition at line 209 of file preferences.c.

◆ default_box

box default_box
extern

Definition at line 261 of file preferences.c.

◆ default_chain_param

gchar* default_chain_param[7]
extern

◆ default_clones

gboolean default_clones
extern

Definition at line 229 of file preferences.c.

◆ default_csparam

int* default_csparam
extern

Chain statistics parameters:
0 = Initial node(s) for the search: selected chemical species or all atoms,
1 = Maximum size for a chain Cmax,
2 = Maximum number of chain(s) per MD step CNUMA,
3 = Search only for AAAA chains or not,
4 = Search only for ABAB chains or not,
5 = Include Homopolar bond(s) in the analysis or not,
6 = Search only for 1-(2)n-1 chains

Definition at line 195 of file preferences.c.

◆ default_delta_t

double* default_delta_t
extern

0 = time step,
1 = time unit , in: fs, ps, ns, µs, ms

Definition at line 183 of file preferences.c.

◆ default_fog

Fog default_fog
extern

Definition at line 225 of file preferences.c.

◆ default_label

screen_label default_label[5]
extern

Definition at line 242 of file preferences.c.

◆ default_label_color

element_color* default_label_color[2]
extern

Definition at line 214 of file preferences.c.

◆ default_lightning

Lightning default_lightning
extern

Definition at line 223 of file preferences.c.

◆ default_material

Material default_material
extern

Definition at line 221 of file preferences.c.

◆ default_mfactor

int default_mfactor[2]
extern

Definition at line 250 of file preferences.c.

◆ default_mpattern

int default_mpattern[2]
extern

Definition at line 248 of file preferences.c.

◆ default_mtilt

gboolean default_mtilt[2]
extern

Definition at line 246 of file preferences.c.

◆ default_mwidth

double default_mwidth[2]
extern

Definition at line 252 of file preferences.c.

◆ default_num_delta

int* default_num_delta
extern

Number of x points:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = sp
7 = msd

Definition at line 181 of file preferences.c.

◆ default_o_at_rs

gboolean* default_o_at_rs
extern

Definition at line 233 of file preferences.c.

◆ default_o_bd_rw

gboolean* default_o_bd_rw
extern

Definition at line 237 of file preferences.c.

◆ default_opengl

int* default_opengl
extern

Definition at line 219 of file preferences.c.

◆ default_rep

rep_data default_rep
extern

Definition at line 255 of file preferences.c.

◆ default_ring_param

gchar* default_ring_param[7]
extern

◆ default_rsparam

int* default_rsparam
extern

Ring statistics parameters:
0 = Default search,
1 = Initial node(s) for the search: selected chemical species or all atoms,
2 = Maximum size of ring for the search Rmax,
3 = Maximum number of ring(s) per MD step NUMA,
4 = Search only for ABAB rings or not,
5 = Include Homopolar bond(s) in the analysis or not,
6 = Include homopolar bond(s) when calculating the distance matrix

Definition at line 186 of file preferences.c.

◆ default_sel_color

ColRGBA default_sel_color[2]
extern

Definition at line 267 of file preferences.c.

◆ default_totcut

double default_totcut
extern

Definition at line 177 of file preferences.c.

◆ pref_axis_win

axis_edition* pref_axis_win
extern

Definition at line 266 of file preferences.c.

◆ pref_box_win

box_edition* pref_box_win
extern

Definition at line 263 of file preferences.c.

◆ pref_gradient_win

gradient_edition* pref_gradient_win
extern

Definition at line 260 of file preferences.c.

◆ pref_ogl_edit

opengl_edition* pref_ogl_edit
extern

Definition at line 271 of file preferences.c.

◆ pref_pointer

tint* pref_pointer
extern

Definition at line 274 of file preferences.c.

◆ pref_rep_win

rep_edition* pref_rep_win
extern

Definition at line 257 of file preferences.c.

◆ preferences

gboolean preferences
extern

Definition at line 270 of file preferences.c.

◆ tmp_acl_format

int tmp_acl_format[2]
extern

Definition at line 245 of file preferences.c.

◆ tmp_atomic_rad

element_radius* tmp_atomic_rad[16]
extern

Definition at line 207 of file preferences.c.

◆ tmp_axis

axis* tmp_axis
extern

Definition at line 265 of file preferences.c.

◆ tmp_background

background* tmp_background
extern

Definition at line 259 of file preferences.c.

◆ tmp_bond_cutoff

bond_cutoff* tmp_bond_cutoff
extern

Definition at line 180 of file preferences.c.

◆ tmp_bond_rad

element_radius* tmp_bond_rad[6]
extern

Definition at line 210 of file preferences.c.

◆ tmp_box

box* tmp_box
extern

Definition at line 262 of file preferences.c.

◆ tmp_csparam

int* tmp_csparam
extern

Definition at line 203 of file preferences.c.

◆ tmp_fog

Fog tmp_fog
extern

Definition at line 226 of file preferences.c.

◆ tmp_label

screen_label* tmp_label[5]
extern

Definition at line 243 of file preferences.c.

◆ tmp_lightning

Lightning tmp_lightning
extern

Definition at line 224 of file preferences.c.

◆ tmp_material

Material tmp_material
extern

Definition at line 222 of file preferences.c.

◆ tmp_mfactor

int tmp_mfactor[2]
extern

Definition at line 251 of file preferences.c.

◆ tmp_mpattern

int tmp_mpattern[2]
extern

Definition at line 249 of file preferences.c.

◆ tmp_mtilt

gboolean tmp_mtilt[2]
extern

Definition at line 247 of file preferences.c.

◆ tmp_mwidth

double tmp_mwidth[2]
extern

Definition at line 253 of file preferences.c.

◆ tmp_num_delta

int* tmp_num_delta
extern

Definition at line 182 of file preferences.c.

◆ tmp_opengl

int* tmp_opengl
extern

Definition at line 220 of file preferences.c.

◆ tmp_rep

rep_data* tmp_rep
extern

Definition at line 256 of file preferences.c.

◆ tmp_rsparam

int* tmp_rsparam
extern

Definition at line 194 of file preferences.c.

◆ tmp_totcut

double tmp_totcut
extern

Definition at line 178 of file preferences.c.