atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to edit DL-POLY force field parameters. More...
#include "global.h"
#include "interface.h"
#include "glwindow.h"
#include "glview.h"
#include "dlp_field.h"
#include "calc.h"
Go to the source code of this file.
Functions | |
void | clean_up_molecules_info (gboolean usel) |
prepare molecule related widgets in the assistant | |
void | select_object (int id, int jd, int kd) |
select structural element | |
G_MODULE_EXPORT void | run_add_atom_dialog (GtkDialog *add_dialog, gint response_id, gpointer data) |
DL-POLY force field atom selection - running the dialog. | |
void | field_selection (int i, int viz, int lab, int aid) |
select / unselect atom | |
void | field_unselect_all () |
unselect all atoms | |
void | compare_non_bonded (gchar *fatom) |
compare non bond interaction parameters | |
void | visualize_single_struct (int id, int jd, int kd, int *ids) |
visualize single structural element | |
void | visualize_body (int viz, int bd, field_nth_body *body) |
show / hide non bonded interaction | |
void | init_default_shaders (glwin *view) |
re-initialize the default OpenGL shaders | |
GtkWidget * | create_field_prop_combo (int f, int is_moy) |
create field parameter selection combo box | |
void | check_atom_for_updates () |
check for parameters in the database to be used in the force field - creating the dialog | |
void | check_to_visualize_properties_for_this_field_mol (int pid, int mol) |
check if rendering is required for object in molecule | |
gboolean | are_identical_prop (int ti, int ai, field_prop *pro_a, field_prop *pro_b) |
are the 2 field property identicals ? | |
void | adjust_field_prop (int fil, int sti, field_prop *tmp, int *ids, int key) |
adjust field property | |
G_MODULE_EXPORT void | update_atom_parameter (GtkEntry *res, gpointer data) |
update field atom parameter entry callback | |
G_MODULE_EXPORT void | update_field_parameter (GtkEntry *res, gpointer data) |
update field parameter entry callback | |
G_MODULE_EXPORT void | update_cross_parameter (GtkEntry *res, gpointer data) |
update field cross parameter entry callback | |
G_MODULE_EXPORT void | changed_cross_combo (GtkComboBox *box, gpointer data) |
change field cross combo | |
GtkWidget * | combo_cross (field_nth_body *body) |
create field cross configuration widgets | |
gchar * | get_this_vdw_string () |
get VdW formalism description string | |
GtkWidget * | parameters_box (int obj, int key, gchar **words, float *data) |
pepare field property edition parameters | |
gchar * | field_str (int a) |
get field external name | |
gboolean | tersoff_question () |
change Tersoff potential ? | |
GtkWidget * | param_prop_param_box (int pid) |
prepare field parameter edition widgets | |
G_MODULE_EXPORT void | changed_field_key_combo (GtkComboBox *box, gpointer data) |
change field key | |
G_MODULE_EXPORT void | visualize_it (GtkToggleButton *but, gpointer data) |
visualize object toggle callback GTK3 | |
G_MODULE_EXPORT void | select_it (GtkToggleButton *but, gpointer data) |
select object toggle callback GTK3 | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
void | run_select_atom_dialog (GtkDialog *select_dialog, gint response_id, gpointer data) |
DL-POLY force field atom selection - creating the dialog. | |
G_MODULE_EXPORT void | field_molecule_select_atom_id (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select atom in field molecule toggle callback | |
void | select_atom_set_color (GtkCellRenderer *renderer, int i) |
set cell renderer color | |
void | select_atom_set_cmv (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
field atom set renderer color, markup and visibility in the property edition atom(s) selection tree store | |
G_MODULE_EXPORT void | edit_unit_weight (GtkCellRendererText *cell, gchar *path_string, gchar *new_text, gpointer data) |
G_MODULE_EXPORT void | select_atom_id_from_fied_molecule (GtkButton *but, gpointer data) |
select atom id from field molecule - creating the dialog | |
void | update_field_dist (float v) |
update field distance widget | |
gchar * | body_str (int a) |
get body potential string name | |
G_MODULE_EXPORT void | selection_button (GtkButton *but, gpointer data) |
select field object callback | |
G_MODULE_EXPORT void | changed_atom_combo (GtkComboBox *box, gpointer data) |
change atom | |
gchar * | get_body_element_name (field_nth_body *body, int aid, int nbd) |
get field body potential element name | |
gboolean | body_identicals (field_nth_body *body, int nbd, int *na, int **ma, int **ba) |
are these non bonded potentials identicals ? | |
int | get_num_vdw_max () |
Get the number of field shell interactions. | |
void | adjust_vdw_interactions (gboolean add_shell) |
adjust VdW interactions | |
G_MODULE_EXPORT void | shell_in_vdw (GtkToggleButton *but, gpointer data) |
VdW in shell toggle callback GTK3. | |
G_MODULE_EXPORT void | run_edit_parameters (GtkDialog *dialog, gint response_id, gpointer data) |
edit field parameter - running the dialog | |
void | edit_parameters (int f, int id) |
edit field parameter - creating the dialog | |
void | update_tersoffs (int id, int key) |
update non bonded potential | |
void | check_tersoffs (int id, int key) |
check non bonded potential | |
G_MODULE_EXPORT void | edit_field_prop (GSimpleAction *action, GVariant *parameter, gpointer data) |
edit field property callback | |
G_MODULE_EXPORT void | add_field_prop (GSimpleAction *action, GVariant *parameter, gpointer data) |
add field property callback | |
G_MODULE_EXPORT void | remove_field_prop (GSimpleAction *action, GVariant *parameter, gpointer data) |
remove field property callback | |
Variables | |
int * | atoms_id |
int ** | atoms_id_list |
char *** | ff_atoms |
gchar * | felemts [MAXDATA+1] |
gchar * | elemts [MAXDATA] |
gchar * | mo_title [8] |
int | fetypes [2][16] |
GtkWidget * | ff_p_combo [2] |
GtkWidget * | field_key_combo |
GtkWidget * | p_box |
GtkWidget * | cross_vbox |
GtkWidget * | cross_hbox |
GtkWidget * | param_box |
GtkWidget * | img_but [4] |
GtkWidget * | shell_but |
GtkWidget * | shell_hbox [3] |
GtkWidget * | shell_cbox [2] |
GtkWidget * | body_lab |
GtkWidget * | afftype |
int | is_moy |
int * | edit_atids |
int | object_is |
GtkWidget * | centry [3] |
GtkWidget * | cross_box |
double *** | cross = NULL |
int | num_body_d |
gboolean | change_tersoff |
int | active_sel |
int | a_ato |
int ** | sel_at |
GtkWidget * | add_tree |
int | vdw_id |
float * | val_at |
GtkWidget * | av_lgt |
dint | rep |
gchar * | rep_atom_name |
Functions to edit DL-POLY force field parameters.
Definition in file dlp_edit.c.
G_MODULE_EXPORT void add_field_prop | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
add field property callback
action | the GAction sending the signal |
parameter | GVariant parameter of the GAction |
data | the associated data pointer |
Definition at line 3058 of file dlp_edit.c.
void adjust_field_prop | ( | int | fil, |
int | sti, | ||
field_prop * | tmp, | ||
int * | ids, | ||
int | key ) |
adjust field property
fil | the type of field property |
sti | the number of field atoms for this type of field property |
tmp | the pointer of the field property list |
ids | the list of field atoms |
key | the key value to adjust |
Definition at line 163 of file dlp_edit.c.
void adjust_vdw_interactions | ( | gboolean | add_shell | ) |
adjust VdW interactions
add_shell | update field shells |
Definition at line 2030 of file dlp_edit.c.
gboolean are_identical_prop | ( | int | ti, |
int | ai, | ||
field_prop * | pro_a, | ||
field_prop * | pro_b ) |
are the 2 field property identicals ?
ti | the type of field property |
ai | the number of field atoms for this field property |
pro_a | 1st field property |
pro_b | 2nd field property |
Definition at line 135 of file dlp_edit.c.
gboolean body_identicals | ( | field_nth_body * | body, |
int | nbd, | ||
int * | na, | ||
int ** | ma, | ||
int ** | ba ) |
are these non bonded potentials identicals ?
body | the field non bonded property |
nbd | number of distinct interactions |
na | number of atoms (0 = 1st pot, 1 = 2nd pot) |
ma | 1st potential data |
ba | 2nd potential data |
Definition at line 1960 of file dlp_edit.c.
gchar * body_str | ( | int | a | ) |
get body potential string name
a | the type of potential |
Definition at line 1639 of file dlp_edit.c.
G_MODULE_EXPORT void changed_atom_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
change atom
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1883 of file dlp_edit.c.
G_MODULE_EXPORT void changed_cross_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
change field cross combo
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 449 of file dlp_edit.c.
G_MODULE_EXPORT void changed_field_key_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
change field key
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 740 of file dlp_edit.c.
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check for parameters in the database to be used in the force field - creating the dialog
Definition at line 1308 of file dlp_ff_match.c.
void check_tersoffs | ( | int | id, |
int | key ) |
check non bonded potential
id | potential id |
key | potential type |
Definition at line 2957 of file dlp_edit.c.
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GtkWidget * combo_cross | ( | field_nth_body * | body | ) |
create field cross configuration widgets
body | the pointer on the first non bonded field structure |
Definition at line 467 of file dlp_edit.c.
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compare non bond interaction parameters
fatom | the name of the target field atom |
Definition at line 184 of file dlp_comp.c.
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create field parameter selection combo box
f | the type of force field property |
is_moy | global parameter (1) or atom(s) specific parameter (0) |
Definition at line 1533 of file dlp_ff_match.c.
G_MODULE_EXPORT void edit_field_prop | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
edit field property callback
action | the GAction sending the signal |
parameter | GVariant parameter of the GAction |
data | the associated data pointer |
Definition at line 2993 of file dlp_edit.c.
void edit_parameters | ( | int | f, |
int | id ) |
edit field parameter - creating the dialog
f | the type of parameter to edit |
id | the field molecule id, if any |
Definition at line 2278 of file dlp_edit.c.
G_MODULE_EXPORT void edit_unit_weight | ( | GtkCellRendererText * | cell, |
gchar * | path_string, | ||
gchar * | new_text, | ||
gpointer | data ) |
Definition at line 1153 of file dlp_edit.c.
G_MODULE_EXPORT void field_molecule_select_atom_id | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select atom in field molecule toggle callback
cell_renderer | the GtkCellRendererToggle sending the signal |
string_path | the path in the tree store |
data | the associated data pointer |
Definition at line 931 of file dlp_edit.c.
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gchar * field_str | ( | int | a | ) |
get field external name
a | the field external id |
Definition at line 648 of file dlp_edit.c.
gchar * get_body_element_name | ( | field_nth_body * | body, |
int | aid, | ||
int | nbd ) |
get field body potential element name
body | the field body potential |
aid | the atom id, if any |
nbd | the body potential id |
Definition at line 1934 of file dlp_edit.c.
int get_num_vdw_max | ( | ) |
Get the number of field shell interactions.
Definition at line 2002 of file dlp_edit.c.
gchar * get_this_vdw_string | ( | ) |
get VdW formalism description string
Definition at line 490 of file dlp_edit.c.
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initialize color based id number over total number of elements
id | the id number |
numid | the total number of elements |
Definition at line 81 of file initcoord.c.
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re-initialize the default OpenGL shaders
view | the target glwin |
Definition at line 729 of file ogl_shading.c.
GtkWidget * param_prop_param_box | ( | int | pid | ) |
prepare field parameter edition widgets
pid | the type of field parameter |
Definition at line 687 of file dlp_edit.c.
GtkWidget * parameters_box | ( | int | obj, |
int | key, | ||
gchar ** | words, | ||
float * | data ) |
pepare field property edition parameters
obj | the type of field property |
key | the key type for this field property, if any |
words | the parameter(s) labels |
data | the actual value(s) for the parameter(s) |
Definition at line 524 of file dlp_edit.c.
G_MODULE_EXPORT void remove_field_prop | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
remove field property callback
action | the GAction sending the signal |
parameter | GVariant parameter of the GAction |
data | the associated data pointer |
Definition at line 3298 of file dlp_edit.c.
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DL-POLY force field atom selection - running the dialog.
add_dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 295 of file dlp_atom.c.
G_MODULE_EXPORT void run_edit_parameters | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
edit field parameter - running the dialog
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 2251 of file dlp_edit.c.
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DL-POLY force field atom selection - creating the dialog.
select_dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 381 of file dlp_atom.c.
G_MODULE_EXPORT void select_atom_id_from_fied_molecule | ( | GtkButton * | but, |
gpointer | data ) |
select atom id from field molecule - creating the dialog
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 1172 of file dlp_edit.c.
void select_atom_set_cmv | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
field atom set renderer color, markup and visibility in the property edition atom(s) selection tree store
col | the target GtkTreeViewColumn |
renderer | the target cell renderer |
mod | the target tree model |
iter | the target tree iter |
data | the associated data pointer |
Definition at line 1047 of file dlp_edit.c.
void select_atom_set_color | ( | GtkCellRenderer * | renderer, |
int | i ) |
set cell renderer color
renderer | the target GtkCellRen |
i | the color id |
Definition at line 1031 of file dlp_edit.c.
G_MODULE_EXPORT void select_it | ( | GtkToggleButton * | but, |
gpointer | data ) |
select object toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 893 of file dlp_edit.c.
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G_MODULE_EXPORT void selection_button | ( | GtkButton * | but, |
gpointer | data ) |
select field object callback
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 1664 of file dlp_edit.c.
G_MODULE_EXPORT void shell_in_vdw | ( | GtkToggleButton * | but, |
gpointer | data ) |
VdW in shell toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 2228 of file dlp_edit.c.
gboolean tersoff_question | ( | ) |
change Tersoff potential ?
Definition at line 663 of file dlp_edit.c.
G_MODULE_EXPORT void update_atom_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update field atom parameter entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 337 of file dlp_edit.c.
G_MODULE_EXPORT void update_cross_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update field cross parameter entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 430 of file dlp_edit.c.
void update_field_dist | ( | float | v | ) |
G_MODULE_EXPORT void update_field_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update field parameter entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 389 of file dlp_edit.c.
void update_tersoffs | ( | int | id, |
int | key ) |
update non bonded potential
id | potential id |
key | potenntial type |
Definition at line 2925 of file dlp_edit.c.
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G_MODULE_EXPORT void visualize_it | ( | GtkToggleButton * | but, |
gpointer | data ) |
visualize object toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 840 of file dlp_edit.c.
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Definition at line 57 of file dlp_atom.c.
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Definition at line 54 of file dlp_atom.c.
GtkWidget* add_tree |
Definition at line 919 of file dlp_edit.c.
GtkWidget* afftype |
Definition at line 121 of file dlp_edit.c.
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Definition at line 238 of file force_fields.c.
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Definition at line 239 of file force_fields.c.
GtkWidget* av_lgt |
Definition at line 1608 of file dlp_edit.c.
GtkWidget* body_lab |
Definition at line 120 of file dlp_edit.c.
GtkWidget* centry[3] |
Definition at line 416 of file dlp_edit.c.
gboolean change_tersoff |
Definition at line 420 of file dlp_edit.c.
double*** cross = NULL |
Definition at line 418 of file dlp_edit.c.
GtkWidget* cross_box |
Definition at line 417 of file dlp_edit.c.
GtkWidget * cross_hbox |
Definition at line 113 of file dlp_edit.c.
GtkWidget* cross_vbox |
Definition at line 113 of file dlp_edit.c.
int* edit_atids |
Definition at line 123 of file dlp_edit.c.
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Definition at line 163 of file dlp_field.c.
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Definition at line 140 of file dlp_field.c.
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Definition at line 286 of file dlp_field.c.
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Definition at line 1942 of file force_fields.c.
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Definition at line 108 of file dlp_ff_match.c.
GtkWidget* field_key_combo |
Definition at line 111 of file dlp_edit.c.
GtkWidget* img_but[4] |
Definition at line 115 of file dlp_edit.c.
int is_moy |
Definition at line 122 of file dlp_edit.c.
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Definition at line 935 of file dlp_field.c.
int num_body_d |
Definition at line 419 of file dlp_edit.c.
int object_is |
Definition at line 379 of file dlp_edit.c.
GtkWidget* p_box |
Definition at line 112 of file dlp_edit.c.
GtkWidget* param_box |
Definition at line 114 of file dlp_edit.c.
dint rep |
Definition at line 2239 of file dlp_edit.c.
gchar* rep_atom_name |
Definition at line 2240 of file dlp_edit.c.
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Definition at line 56 of file dlp_atom.c.
GtkWidget* shell_but |
Definition at line 116 of file dlp_edit.c.
GtkWidget* shell_cbox[2] |
Definition at line 119 of file dlp_edit.c.
GtkWidget* shell_hbox[3] |
Definition at line 118 of file dlp_edit.c.
float* val_at |
Definition at line 1141 of file dlp_edit.c.
int vdw_id |
Definition at line 920 of file dlp_edit.c.