atomes 1.1.14
atomes: an atomic scale modeling tool box
|
Functions the list the available database parameters for the atom database window. More...
#include "global.h"
#include "interface.h"
#include "glwindow.h"
#include "glview.h"
#include "dlp_field.h"
Go to the source code of this file.
Macros | |
#define | NUCOL 8 |
Functions | |
GtkWidget * | param_prop_param_box (int pid) |
prepare field parameter edition widgets | |
gchar * | get_this_vdw_string () |
get VdW formalism description string | |
G_MODULE_EXPORT void | markup_action_renderer (GtkCellRendererCombo *cell, GtkCellEditable *editable, gchar *path_string, gpointer data) |
add pango markup to a combo box inserted in the cell of a tree view | |
int | get_num_vdw_max () |
Get the number of field shell interactions. | |
gchar * | get_body_element_name (field_nth_body *body, int aid, int nbd) |
get field body potential element name | |
gboolean | is_this_object_a_match (int fsid, int nat, int *ffc, int *fpar) |
check if object matches parameters from the database | |
field_data * | get_ff_data (int i, int j) |
retrieve field property from database | |
gchar * | get_this_prop_param (int sid, int key, int calc, int newp, float *val) |
prepare field property parameters description string | |
gchar * | get_this_prop_string (int sid, int oid, int type, int calc) |
get property name | |
field_object_match * | duplicate_match (field_object_match *old_m) |
create a copy of a field match | |
void | update_result_list (int sid, field_object_match *new_match) |
update avialable parameter list | |
void | fill_update_model (GtkTreeStore *store) |
fill the parameters database tree store | |
GtkTreeModel * | global_render_tree () |
create the field property combo box model that contains the list of available parameters | |
dint | get_visible (gboolean result, gchar *the_name) |
get cell renderer visibility poitner | |
G_MODULE_EXPORT void | changed_update_renderer (GtkCellRendererCombo *combo, gchar *path_string, GtkTreeIter *iter, gpointer data) |
change combo box in tree model callback | |
void | get_update_tree_data (GtkWidget *tree, gpointer data, GtkTreePath *path) |
update force field parameters database tree model data | |
void | ff_button_event (GdkEvent *event, double event_x, double event_y, guint event_button, guint event_type, guint32 event_time, gpointer data) |
handle mouse button event on the DL-POLY force field parameters database window GTK3 | |
G_MODULE_EXPORT gboolean | on_ff_button_event (GtkWidget *widget, GdkEvent *event, gpointer data) |
mouse button event on the DL-POLY force field parameters database window | |
G_MODULE_EXPORT void | on_toggle_update (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select field parameter toggle callback | |
void | field_set_markup_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
field parameter set renderer markup and visibility in the parameter database selection tree model | |
GtkWidget * | create_update_tree () |
create the parameters database tree model | |
void | win_update_tree (GtkWidget *vbx) |
update the parameters database tree model | |
void | look_up_this_field_object (int fsid, int fpid, int ssid, int nat, int *fsp, int *fat) |
look up in database for this field property | |
void | check_this_fprop (int fsid, int fpid, int ssid, int *fat, int *fsp) |
check if the database offers parameters for a field property | |
int | this_body_has_atom (field_nth_body *body, char *name) |
check if non bonded potential has this field atom | |
G_MODULE_EXPORT void | run_check_atom_for_updates (GtkDialog *dialog, gint response_id, gpointer data) |
check for parameters in the database to be used in the force field - running the dialog | |
void | check_atom_for_updates () |
check for parameters in the database to be used in the force field - creating the dialog | |
G_MODULE_EXPORT void | changed_field_prop_combo (GtkComboBox *box, gpointer data) |
change the field parameter selection | |
GtkWidget * | create_field_prop_combo (int f, int is_moy) |
create field parameter selection combo box | |
Variables | |
int * | atoms_id |
int ** | atoms_id_list |
int * | field_objects |
char *** | ff_atoms |
char * | fvars_bond [2][FBONDS][FBONDS_P] |
char * | fvars_angle [2][FANGLES][FANGLES_P] |
char * | fvars_dihedral [2][FDIHEDRAL][FDIHEDRAL_P] |
char * | fvars_inversion [2][FINVERS][FINVERS_P] |
char * | fvars_vdw [2][FVDW][FVDW_P] |
gchar * | felemts [MAXDATA+1] |
GtkWidget * | afftype |
GtkWidget * | field_key_combo |
GtkWidget * | p_box |
GtkWidget * | param_box |
field_object_match * | up_match [9] |
field_object_match * | tmp_match |
field_object_match * | other_match |
field_data * | ff_data |
GtkTreeViewColumn * | update_col [NUCOL] |
GtkCellRenderer * | update_renderer [NUCOL] |
GtkWidget * | update_tree |
GtkWidget * | ff_p_combo [2] |
GtkTreeStore * | update_model |
dint | up |
GtkTreeModel * | prop_to_up |
field_object_match * | tmp_res [9] |
dint | pup [2] |
gboolean | vdw_same_atom |
Functions the list the available database parameters for the atom database window.
Definition in file dlp_ff_match.c.
#define NUCOL 8 |
Definition at line 103 of file dlp_ff_match.c.
G_MODULE_EXPORT void changed_field_prop_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
change the field parameter selection
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1419 of file dlp_ff_match.c.
G_MODULE_EXPORT void changed_update_renderer | ( | GtkCellRendererCombo * | combo, |
gchar * | path_string, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
change combo box in tree model callback
combo | the cell renderer combo box |
path_string | the path in the tree model |
iter | the tree iter |
data | the associated data pointer |
Definition at line 691 of file dlp_ff_match.c.
void check_atom_for_updates | ( | ) |
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_this_fprop | ( | int | fsid, |
int | fpid, | ||
int | ssid, | ||
int * | fat, | ||
int * | fsp ) |
check if the database offers parameters for a field property
fsid | the type of field property |
fpid | global propert (0) or atom specific (> 0) |
ssid | the id of the field property to check |
fat | the list of field atom(s) |
fsp | the list of the chemical species for the field atom(s) |
Definition at line 1111 of file dlp_ff_match.c.
GtkWidget * create_field_prop_combo | ( | int | f, |
int | is_moy ) |
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.
GtkWidget * create_update_tree | ( | ) |
create the parameters database tree model
Definition at line 927 of file dlp_ff_match.c.
field_object_match * duplicate_match | ( | field_object_match * | old_m | ) |
create a copy of a field match
old_m | the field match to duplicate |
Definition at line 374 of file dlp_ff_match.c.
void ff_button_event | ( | GdkEvent * | event, |
double | event_x, | ||
double | event_y, | ||
guint | event_button, | ||
guint | event_type, | ||
guint32 | event_time, | ||
gpointer | data ) |
handle mouse button event on the DL-POLY force field parameters database window GTK3
event | the GdkEvent triggering the signal |
event_x | x position |
event_y | y position |
event_button | event button |
event_type | event type |
event_time | event time |
data | the associated data pointer |
Definition at line 759 of file dlp_ff_match.c.
void field_set_markup_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
field parameter set renderer markup and visibility in the parameter database selection tree model
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 906 of file dlp_ff_match.c.
void fill_update_model | ( | GtkTreeStore * | store | ) |
fill the parameters database tree store
store | the GtkTreeStore to fill |
Definition at line 445 of file dlp_ff_match.c.
|
extern |
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.
field_data * get_ff_data | ( | int | i, |
int | j ) |
retrieve field property from database
i | the type of field property |
j | the id of the force field database, if any |
Definition at line 218 of file dlp_ff_match.c.
|
extern |
Get the number of field shell interactions.
Definition at line 2002 of file dlp_edit.c.
gchar * get_this_prop_param | ( | int | sid, |
int | key, | ||
int | calc, | ||
int | newp, | ||
float * | val ) |
prepare field property parameters description string
sid | the type of field property |
key | the key, or formalism to use, for the field property |
calc | from the tree model (1) or from the selection combo box (0) |
newp | 1 = from 'get_this_prop_string', 0 = else |
val | the list of parameter(s) |
Definition at line 259 of file dlp_ff_match.c.
gchar * get_this_prop_string | ( | int | sid, |
int | oid, | ||
int | type, | ||
int | calc ) |
get property name
sid | the type of field property |
oid | the number of atoms for this field property |
type | the id of the force field database |
calc | from the tree model (1) or from the selection combo box (0) |
Definition at line 324 of file dlp_ff_match.c.
|
extern |
get VdW formalism description string
Definition at line 490 of file dlp_edit.c.
void get_update_tree_data | ( | GtkWidget * | tree, |
gpointer | data, | ||
GtkTreePath * | path ) |
update force field parameters database tree model data
tree | the GtkWidget sending the signal |
data | the associated data pointer |
path | the path in the tree model |
Definition at line 719 of file dlp_ff_match.c.
dint get_visible | ( | gboolean | result, |
gchar * | the_name ) |
get cell renderer visibility poitner
result | is renderer visible or not ? |
the_name | the target name |
Definition at line 641 of file dlp_ff_match.c.
GtkTreeModel * global_render_tree | ( | ) |
create the field property combo box model that contains the list of available parameters
Definition at line 604 of file dlp_ff_match.c.
gboolean is_this_object_a_match | ( | int | fsid, |
int | nat, | ||
int * | ffc, | ||
int * | fpar ) |
check if object matches parameters from the database
fsid | the type of field property |
nat | the number of atoms for this field property |
ffc | object data |
fpar | field database data |
Definition at line 126 of file dlp_ff_match.c.
void look_up_this_field_object | ( | int | fsid, |
int | fpid, | ||
int | ssid, | ||
int | nat, | ||
int * | fsp, | ||
int * | fat ) |
look up in database for this field property
fsid | the type of field property |
fpid | global propert (0) or atom specific (> 0) |
ssid | the id of the field property to check |
nat | the number of atoms for this field property |
fat | the list of field atom(s) |
fsp | the list of the chemical species for the field atom(s) |
Definition at line 1066 of file dlp_ff_match.c.
|
extern |
add pango markup to a combo box inserted in the cell of a tree view
cell | the GtkCellRendererCombo |
editable | the editable |
path_string | the path in the tree model |
data | the associated data pointer |
Definition at line 3251 of file w_search.c.
G_MODULE_EXPORT gboolean on_ff_button_event | ( | GtkWidget * | widget, |
GdkEvent * | event, | ||
gpointer | data ) |
mouse button event on the DL-POLY force field parameters database window
widget | the GtkWidget sending the signal |
event | the GdkEvent triggering the signal |
data | the associated data pointer |
Definition at line 823 of file dlp_ff_match.c.
G_MODULE_EXPORT void on_toggle_update | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select field parameter 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 840 of file dlp_ff_match.c.
|
extern |
prepare field parameter edition widgets
pid | the type of field parameter |
Definition at line 687 of file dlp_edit.c.
G_MODULE_EXPORT void run_check_atom_for_updates | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
check for parameters in the database to be used in the force field - running the dialog
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 1183 of file dlp_ff_match.c.
int this_body_has_atom | ( | field_nth_body * | body, |
char * | name ) |
check if non bonded potential has this field atom
body | the non bonded potential to check |
name | the name of the target field atom |
Definition at line 1158 of file dlp_ff_match.c.
void update_result_list | ( | int | sid, |
field_object_match * | new_match ) |
update avialable parameter list
sid | the type of field property |
new_match | the field match |
Definition at line 393 of file dlp_ff_match.c.
void win_update_tree | ( | GtkWidget * | vbx | ) |
update the parameters database tree model
vbx | the GtkWidget sending the signal |
Definition at line 999 of file dlp_ff_match.c.
|
extern |
Definition at line 121 of file dlp_edit.c.
|
extern |
Definition at line 238 of file force_fields.c.
|
extern |
Definition at line 239 of file force_fields.c.
|
extern |
Definition at line 140 of file dlp_field.c.
|
extern |
Definition at line 1942 of file force_fields.c.
field_data* ff_data |
Definition at line 95 of file dlp_ff_match.c.
GtkWidget* ff_p_combo[2] |
Definition at line 108 of file dlp_ff_match.c.
|
extern |
Definition at line 111 of file dlp_edit.c.
|
extern |
Definition at line 233 of file force_fields.c.
Definition at line 372 of file dlp_field.c.
Definition at line 306 of file dlp_field.c.
|
extern |
Definition at line 450 of file dlp_field.c.
Definition at line 522 of file dlp_field.c.
Definition at line 602 of file dlp_field.c.
field_object_match * other_match |
Definition at line 94 of file dlp_ff_match.c.
|
extern |
Definition at line 112 of file dlp_edit.c.
|
extern |
Definition at line 114 of file dlp_edit.c.
GtkTreeModel* prop_to_up |
Definition at line 111 of file dlp_ff_match.c.
dint pup[2] |
Definition at line 113 of file dlp_ff_match.c.
field_object_match* tmp_match |
Definition at line 94 of file dlp_ff_match.c.
field_object_match* tmp_res[9] |
Definition at line 112 of file dlp_ff_match.c.
dint up |
Definition at line 110 of file dlp_ff_match.c.
field_object_match* up_match[9] |
Definition at line 93 of file dlp_ff_match.c.
GtkTreeViewColumn* update_col[NUCOL] |
Definition at line 105 of file dlp_ff_match.c.
GtkTreeStore* update_model |
Definition at line 109 of file dlp_ff_match.c.
GtkCellRenderer* update_renderer[NUCOL] |
Definition at line 106 of file dlp_ff_match.c.
GtkWidget* update_tree |
Definition at line 107 of file dlp_ff_match.c.
gboolean vdw_same_atom |
Definition at line 114 of file dlp_ff_match.c.