atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to prepare the DL-POLY / LAMMPS input preparation assistant
Functions to design a classical force field.
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#include "dlp_field.h"
#include "calc.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "bind.h"
Go to the source code of this file.
Functions | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
void | restore_ogl_selection (glwin *view) |
restore a saved atom selection | |
void | field_unselect_all () |
unselect all atoms | |
gboolean | tersoff_question () |
change Tersoff potential ? | |
void | check_tersoffs (int id, int key) |
check non bonded potential | |
void | check_to_visualize_properties (int id) |
check if it is requried to update rendering | |
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 | |
void | print_lammps_atom_file (GtkTextBuffer *buf) |
print LAMMPS atom file | |
int | struct_id (int f) |
number of atoms in a structural element | |
int | body_at (int b) |
find the number of atom(s) in a non bonded interaction | |
void | set_mol_num_label () |
classical force field prepare the molecule information widget | |
void | setup_cs_labels (int i) |
classical force field prepare the core-shell description strings | |
gchar * | parameters_info (int obj, int key, gchar **words, float *data) |
prepare classical force field parameter description string | |
void | print_all_field_struct (field_molecule *mol, int str) |
print all field structural element(s) | |
void | fill_field_struct (GtkTreeStore *store, int id, int mo) |
classical force field fill the tree store with structural element parameter(s) | |
void | fill_field_body (GtkTreeStore *store, int id) |
classical force field fill the tree store with non bonded parameter(s) | |
void | fill_field_model (GtkTreeStore *store, int f, int m) |
classical force field fill the tree store | |
G_MODULE_EXPORT void | toggle_field_params (GtkToggleButton *but, gpointer data) |
change classical force field parameter toggle callback GTK3 | |
gboolean | set_nbd_but_sensitive (int nbid) |
adjust non bonded interaction button sensitivity | |
gchar * | set_field_label (int f, int m) |
prepare classical force field description string | |
G_MODULE_EXPORT void | changed_mol_box (GtkComboBox *box, gpointer data) |
classical force field assistant change the target molecule for the page | |
void | update_field_trees () |
classical force field assistant update all tree models | |
void | get_is_energy (int i, int l) |
get the energy unit linked parameter list | |
gboolean | field_file_has_energy_parameters (gboolean scale, int sca, int scb) |
scale all field parameter(s) related to the energy unit | |
G_MODULE_EXPORT void | run_changed_energy_unit (GtkDialog *dialog, gint response_id, gpointer data) |
change the classical force field energy unit - running the dialog | |
G_MODULE_EXPORT void | changed_energy_unit (GtkComboBox *box, gpointer data) |
change the classical force field energy unit - creating the dialog | |
GtkWidget * | vbox_init (int p) |
classical force field assistant prepare the field object configuration widgets | |
int | get_field_tree_data (GtkWidget *tree, int treeid, GtkTreePath *path) |
retrieve classical force field data from tree model | |
int | get_field_data_id (int k, gchar *data) |
get classical force field parameter from description string | |
G_MODULE_EXPORT void | changed_field_key_renderer (GtkCellRendererCombo *combo, gchar *path_string, GtkTreeIter *iter, gpointer data) |
change combo box in classical force field tree model | |
GtkWidget * | create_combo_mol (int f) |
classical force field create molecule selection combo box | |
gchar * | pop_info (int i, int id) |
get popup information message | |
gchar * | pop_edit (int i) |
get edit string label | |
gchar * | pop_add (int i) |
get add string label | |
gchar * | pop_remove (int i) |
get remove string label | |
G_MODULE_EXPORT void | to_select_atom_id_from_fied_molecule (GSimpleAction *action, GVariant *parameter, gpointer data) |
create new field atom from field atom popup menu callback | |
void | append_field_item (GMenu *menu, const gchar *name, const gchar *key, int item_id, gchar *accel, int image_format, gpointer icon, gboolean custom, GCallback handler, gpointer data, gboolean check, gboolean status, gboolean radio, gboolean sensitive) |
append menu items to the popup menu | |
void | pop_up_field_context_menu (int row_id, GtkWidget *widget, GdkEvent *event, gpointer data) |
classical force field tree model popup menu GTK3 | |
void | field_button_event (GdkEvent *event, double event_x, double event_y, guint event_button, guint event_type, guint32 event_time, gpointer data) |
classical force field tree model button event GTK3 | |
G_MODULE_EXPORT gboolean | on_field_button_event (GtkWidget *widget, GdkEvent *event, gpointer data) |
classical force field tree model button event callback GTK3 | |
void | field_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color in the classical force field tree store | |
void | field_set_markup_box (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer pango markup in the classical force field tree store | |
void | field_set_markup (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer pango markup in the classical force field tree store | |
void | field_set_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer visibility in the classical force field tree store | |
void | field_set_color_and_markup (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color and markup in the classical force field tree store | |
void | field_set_color_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color and visibility in the classical force field tree store | |
void | prop_set_color_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color and visibility in the classical force field structural property tree store | |
void | pmf_set_color_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color and visibility in the classical force field mean force potential tree store | |
void | rig_set_color_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color and visibility in the classical force field rigid constraint(s) tree store | |
void | field_set_color_markup_and_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color, markup and visibility in the classical force field tree store | |
void | field_set_color_markup_and_visible_box (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color, markup and visibility in the classical force field tree store | |
G_MODULE_EXPORT void | edit_field_cell (GtkCellRendererText *cell, gchar *path_string, gchar *new_text, gpointer data) |
edit cell in the classical force field tree model | |
void | get_field_iter_and_edit (gchar *path_string, gpointer data) |
edit field property in the classical force field tree model | |
G_MODULE_EXPORT void | to_edit_field_prop (GtkCellRenderer *cell, GtkCellEditable *editable, gchar *path_string, gpointer data) |
to edit data in the classical force field tree model | |
G_MODULE_EXPORT void | on_field_row_activated (GtkTreeView *treeview, GtkTreePath *path, GtkTreeViewColumn *col, gpointer data) |
activating row in the classical force field tree model | |
GtkWidget * | create_field_tree (int f) |
classical force field create the list store selection widgets | |
void | create_field_list (GtkWidget *vbx, int f) |
classical force field creation prepare list store selection widgets | |
GtkWidget * | create_mol_box (int f) |
classical force field create molecule selection widgets | |
GtkWidget * | vbox_field (int f) |
classical force field create page option widgets | |
void | close_the_assistant (GtkAssistant *assistant) |
classical force field creation close the assistant | |
G_MODULE_EXPORT void | on_assistant_cancel (GtkAssistant *assistant, gpointer data) |
classical force field creation cancel assistant | |
G_MODULE_EXPORT gboolean | on_assistant_cancel_event (GtkWidget *assistant, GdkEvent *event, gpointer data) |
classical force field creation cancel event callback GTK3 | |
G_MODULE_EXPORT void | on_assistant_close (GtkAssistant *assistant, gpointer data) |
classical force field creation close assistant | |
G_MODULE_EXPORT gint | on_assistant_go_forward (gint current_page, gpointer data) |
classical force field assistant find the next page to go to | |
G_MODULE_EXPORT void | on_assistant_prepare (GtkAssistant *assistant, GtkWidget *page, gpointer data) |
prepare classical force field assistant pages before display | |
void | hide_show_this_pages (int start, int end, int status, int delta) |
classical force field assistant show / hide pages | |
void | remove_classical_assistant_pages () |
classical force field creation remove assistant pages | |
G_MODULE_EXPORT void | run_clean_field (GtkDialog *dial, gint response_id, gpointer data) |
clean force field data - running the dialog | |
G_MODULE_EXPORT void | clean_field (GtkToggleButton *but, gpointer data) |
clean force field data toggle callback GTK3 | |
G_MODULE_EXPORT void | select_field_action (GtkToggleButton *but, gpointer data) |
select force field creation option toggle callback GTK3 | |
void | add_classical_assistant_pages (int p) |
classical force field assistant add pages | |
void | create_ff_structure (int ai, int type) |
create the classical force field data structure and update widgets | |
G_MODULE_EXPORT void | changed_init_box (GtkComboBox *box, gpointer data) |
classical force field change initialization parameter | |
G_MODULE_EXPORT void | show_force_field_preview (GtkButton *but, gpointer data) |
show classical force field input files preview | |
G_MODULE_EXPORT void | run_on_assistant_apply (GtkDialog *info, gint response_id, gpointer data) |
on classical force field assistant apply - running the dialog GTK3 | |
void | on_assistant_apply (GtkAssistant *assistant, gpointer data) |
on classical force field assistant apply - creating the dialog | |
void | create_classical_force_field (int p, int f) |
create classical force field prepare the assistant | |
Functions to prepare the DL-POLY / LAMMPS input preparation assistant
Functions to design a classical force field.
Definition in file dlp_field.c.
void add_classical_assistant_pages | ( | int | p | ) |
classical force field assistant add pages
p | the target project id |
Definition at line 4306 of file dlp_field.c.
void append_field_item | ( | GMenu * | menu, |
const gchar * | name, | ||
const gchar * | key, | ||
int | item_id, | ||
gchar * | accel, | ||
int | image_format, | ||
gpointer | icon, | ||
gboolean | custom, | ||
GCallback | handler, | ||
gpointer | data, | ||
gboolean | check, | ||
gboolean | status, | ||
gboolean | radio, | ||
gboolean | sensitive ) |
append menu items to the popup menu
menu | the menu to attach the new menu item to |
name | the new menu item label, if any |
key | the new menu item action key |
item_id | the new menu item action id |
accel | keyboard accelerator for the new menu item, if any (NULL otherwise) |
image_format | the image format (in enum ImageFormats) |
icon | the image data if any (or NULL) |
custom | custom menu item (1= yes, 0 = no), to insert a widget later on |
handler | the new menu item callback (or NULL) |
data | the associated data pointer (or NULL) |
check | is the new menu item a check menu item ? |
status | is 'check' then what is the status of the new check menu item ? |
radio | is the new menu item a radio menu item ? |
sensitive | new menu item sensitivity |
Definition at line 2753 of file dlp_field.c.
int body_at | ( | int | b | ) |
find the number of atom(s) in a non bonded interaction
b |
Definition at line 1022 of file dlp_field.c.
G_MODULE_EXPORT void changed_energy_unit | ( | GtkComboBox * | box, |
gpointer | data ) |
change the classical force field energy unit - creating the dialog
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 2073 of file dlp_field.c.
G_MODULE_EXPORT void changed_field_key_renderer | ( | GtkCellRendererCombo * | combo, |
gchar * | path_string, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
change combo box in classical force field tree model
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 2339 of file dlp_field.c.
G_MODULE_EXPORT void changed_init_box | ( | GtkComboBox * | box, |
gpointer | data ) |
classical force field change initialization parameter
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 4415 of file dlp_field.c.
G_MODULE_EXPORT void changed_mol_box | ( | GtkComboBox * | box, |
gpointer | data ) |
classical force field assistant change the target molecule for the page
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1770 of file dlp_field.c.
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extern |
check non bonded potential
id | potential id |
key | potential type |
Definition at line 2957 of file dlp_edit.c.
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extern |
G_MODULE_EXPORT void clean_field | ( | GtkToggleButton * | but, |
gpointer | data ) |
clean force field data toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 4237 of file dlp_field.c.
void close_the_assistant | ( | GtkAssistant * | assistant | ) |
classical force field creation close the assistant
assistant | the target assistant |
Definition at line 3922 of file dlp_field.c.
void create_classical_force_field | ( | int | p, |
int | f ) |
create classical force field prepare the assistant
p | the target project id |
f | 0 = DL-POLY, 1 = LAMMPS |
Definition at line 4674 of file dlp_field.c.
GtkWidget * create_combo_mol | ( | int | f | ) |
classical force field create molecule selection combo box
f | the type of force field object |
Definition at line 2479 of file dlp_field.c.
void create_ff_structure | ( | int | ai, |
int | type ) |
create the classical force field data structure and update widgets
ai | how to initialize the force field (0 = atomic species, 1 = total coordination, 2 = partial coordination) |
type | the type of force field to create (0 = DL-POLY, 1 = LAMMPS) |
Definition at line 4364 of file dlp_field.c.
void create_field_list | ( | GtkWidget * | vbx, |
int | f ) |
classical force field creation prepare list store selection widgets
vbx | the GtkWidget sending the signal |
f | the page number |
Definition at line 3695 of file dlp_field.c.
GtkWidget * create_field_tree | ( | int | f | ) |
classical force field create the list store selection widgets
f | the page number / type of field object(s) |
Definition at line 3544 of file dlp_field.c.
GtkWidget * create_mol_box | ( | int | f | ) |
classical force field create molecule selection widgets
f | the type of force field object |
Definition at line 3742 of file dlp_field.c.
G_MODULE_EXPORT void edit_field_cell | ( | GtkCellRendererText * | cell, |
gchar * | path_string, | ||
gchar * | new_text, | ||
gpointer | data ) |
edit cell in the classical force field tree model
cell | the GtkCellRendererText sending the signal |
path_string | the path in the tree model |
new_text | the new string to insert |
data | the associated data pointer |
Definition at line 3428 of file dlp_field.c.
void field_button_event | ( | GdkEvent * | event, |
double | event_x, | ||
double | event_y, | ||
guint | event_button, | ||
guint | event_type, | ||
guint32 | event_time, | ||
gpointer | data ) |
classical force field tree model button event 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 3054 of file dlp_field.c.
gboolean field_file_has_energy_parameters | ( | gboolean | scale, |
int | sca, | ||
int | scb ) |
scale all field parameter(s) related to the energy unit
scale | scale or not the parameter |
sca | initial scale |
scb | target scale |
Definition at line 1920 of file dlp_field.c.
void field_set_color | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color in the classical force field 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 3150 of file dlp_field.c.
void field_set_color_and_markup | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color and markup in the classical force field 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 3292 of file dlp_field.c.
void field_set_color_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color and visibility in the classical force field 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 3309 of file dlp_field.c.
void field_set_color_markup_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color, markup and visibility in the classical force field 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 3393 of file dlp_field.c.
void field_set_color_markup_and_visible_box | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color, markup and visibility in the classical force field 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 3411 of file dlp_field.c.
void field_set_markup | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer pango markup in the classical force field 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 3208 of file dlp_field.c.
void field_set_markup_box | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer pango markup in the classical force field 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 3188 of file dlp_field.c.
void field_set_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer visibility in the classical force field 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 3258 of file dlp_field.c.
void fill_field_body | ( | GtkTreeStore * | store, |
int | id ) |
classical force field fill the tree store with non bonded parameter(s)
store | the tree store to fill |
id | the type of non bonded interaction |
Definition at line 1209 of file dlp_field.c.
void fill_field_model | ( | GtkTreeStore * | store, |
int | f, | ||
int | m ) |
classical force field fill the tree store
store | the tree store to fill |
f | the type of field object |
m | the target field molecule, if any |
Definition at line 1264 of file dlp_field.c.
void fill_field_struct | ( | GtkTreeStore * | store, |
int | id, | ||
int | mo ) |
classical force field fill the tree store with structural element parameter(s)
store | the tree store to fill |
id | the type of structural element |
mo | the id of the target field molecule |
Definition at line 1125 of file dlp_field.c.
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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.
int get_field_data_id | ( | int | k, |
gchar * | data ) |
get classical force field parameter from description string
k | the type of field object |
data | the target description string |
Definition at line 2310 of file dlp_field.c.
void get_field_iter_and_edit | ( | gchar * | path_string, |
gpointer | data ) |
edit field property in the classical force field tree model
path_string | the path in the tree model |
data | the associated data pointer |
Definition at line 3483 of file dlp_field.c.
int get_field_tree_data | ( | GtkWidget * | tree, |
int | treeid, | ||
GtkTreePath * | path ) |
retrieve classical force field data from tree model
tree | the GtkWidget sending the signal |
treeid | the type of field object |
path | the path in the tree model |
Definition at line 2283 of file dlp_field.c.
void get_is_energy | ( | int | i, |
int | l ) |
get the energy unit linked parameter list
i | the type of force field object |
l | 1 = prepare the associated string description(s), 0 = no description(s) |
Definition at line 1816 of file dlp_field.c.
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extern |
Get the number of field shell interactions.
Definition at line 2002 of file dlp_edit.c.
void hide_show_this_pages | ( | int | start, |
int | end, | ||
int | status, | ||
int | delta ) |
classical force field assistant show / hide pages
start | starting page id |
end | ending page id |
status | 0 = hide, 1 = show |
delta | delta from starting page |
Definition at line 4127 of file dlp_field.c.
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extern |
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.
void on_assistant_apply | ( | GtkAssistant * | assistant, |
gpointer | data ) |
on classical force field assistant apply - creating the dialog
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 4639 of file dlp_field.c.
G_MODULE_EXPORT void on_assistant_cancel | ( | GtkAssistant * | assistant, |
gpointer | data ) |
classical force field creation cancel assistant
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 3970 of file dlp_field.c.
G_MODULE_EXPORT gboolean on_assistant_cancel_event | ( | GtkWidget * | assistant, |
GdkEvent * | event, | ||
gpointer | data ) |
classical force field creation cancel event callback GTK3
assistant | the GtkWidget sending the signal |
event | the GdkEvent triggering the signal |
data | the associated data pointer |
Definition at line 3995 of file dlp_field.c.
G_MODULE_EXPORT void on_assistant_close | ( | GtkAssistant * | assistant, |
gpointer | data ) |
classical force field creation close assistant
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 4010 of file dlp_field.c.
G_MODULE_EXPORT gint on_assistant_go_forward | ( | gint | current_page, |
gpointer | data ) |
classical force field assistant find the next page to go to
current_page | the current page id |
data | the associated data pointer |
Definition at line 4023 of file dlp_field.c.
G_MODULE_EXPORT void on_assistant_prepare | ( | GtkAssistant * | assistant, |
GtkWidget * | page, | ||
gpointer | data ) |
prepare classical force field assistant pages before display
assistant | the GtkAssistant sending the signal |
page | the current page |
data | the associated data pointer |
Definition at line 4079 of file dlp_field.c.
G_MODULE_EXPORT gboolean on_field_button_event | ( | GtkWidget * | widget, |
GdkEvent * | event, | ||
gpointer | data ) |
classical force field tree model button event callback GTK3
widget | the GtkWidget sending the signal |
event | the GdkEvent triggering the signal |
data | the associated data pointer |
Definition at line 3131 of file dlp_field.c.
G_MODULE_EXPORT void on_field_row_activated | ( | GtkTreeView * | treeview, |
GtkTreePath * | path, | ||
GtkTreeViewColumn * | col, | ||
gpointer | data ) |
activating row in the classical force field tree model
treeview | the GtkTreeView sending the signal |
path | the path in the tree view |
col | the column in the tree view |
data | the associated data pointer |
Definition at line 3532 of file dlp_field.c.
gchar * parameters_info | ( | int | obj, |
int | key, | ||
gchar ** | words, | ||
float * | data ) |
prepare classical force field parameter description string
obj | the type of field object |
key | the formalism key for this type of object |
words | the string description lists |
data | the value(s) to print |
Definition at line 1097 of file dlp_field.c.
void pmf_set_color_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color and visibility in the classical force field mean force potential 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 3345 of file dlp_field.c.
gchar * pop_add | ( | int | i | ) |
get add string label
i | the type of element to add |
Definition at line 2693 of file dlp_field.c.
gchar * pop_edit | ( | int | i | ) |
get edit string label
i | the type of element to edit |
Definition at line 2671 of file dlp_field.c.
gchar * pop_info | ( | int | i, |
int | id ) |
get popup information message
i | the type of element |
id | the id number of the element |
Definition at line 2509 of file dlp_field.c.
gchar * pop_remove | ( | int | i | ) |
get remove string label
i | the type of element to remove |
Definition at line 2707 of file dlp_field.c.
void pop_up_field_context_menu | ( | int | row_id, |
GtkWidget * | widget, | ||
GdkEvent * | event, | ||
gpointer | data ) |
classical force field tree model popup menu GTK3
row_id | the row id in the tree model |
widget | the target tree model |
event | the GdkEvent triggering the signal |
data | the associated data pointer |
Definition at line 2800 of file dlp_field.c.
|
extern |
print all field structural element(s)
mol | the target field molecule |
str | the type of structural element |
Definition at line 195 of file dlp_print.c.
|
extern |
print LAMMPS atom file
buf | the GtkTextBuffer to print into |
Definition at line 619 of file la_print.c.
void prop_set_color_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color and visibility in the classical force field structural property 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 3326 of file dlp_field.c.
void remove_classical_assistant_pages | ( | ) |
classical force field creation remove assistant pages
Definition at line 4147 of file dlp_field.c.
|
extern |
void rig_set_color_and_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color and visibility in the classical force field rigid constraint(s) 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 3373 of file dlp_field.c.
G_MODULE_EXPORT void run_changed_energy_unit | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
change the classical force field energy unit - running the dialog
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 2051 of file dlp_field.c.
G_MODULE_EXPORT void run_clean_field | ( | GtkDialog * | dial, |
gint | response_id, | ||
gpointer | data ) |
clean force field data - running the dialog
dial | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 4168 of file dlp_field.c.
G_MODULE_EXPORT void run_on_assistant_apply | ( | GtkDialog * | info, |
gint | response_id, | ||
gpointer | data ) |
on classical force field assistant apply - running the dialog GTK3
info | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 4547 of file dlp_field.c.
G_MODULE_EXPORT void select_field_action | ( | GtkToggleButton * | but, |
gpointer | data ) |
select force field creation option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 4274 of file dlp_field.c.
gchar * set_field_label | ( | int | f, |
int | m ) |
prepare classical force field description string
f | the type of field object(s) |
m | the field molecule id, if any |
Definition at line 1636 of file dlp_field.c.
void set_mol_num_label | ( | ) |
classical force field prepare the molecule information widget
Definition at line 1045 of file dlp_field.c.
gboolean set_nbd_but_sensitive | ( | int | nbid | ) |
adjust non bonded interaction button sensitivity
nbid | the type of non bonded interaction |
Definition at line 1606 of file dlp_field.c.
void setup_cs_labels | ( | int | i | ) |
classical force field prepare the core-shell description strings
i | the energy unit id |
Definition at line 1067 of file dlp_field.c.
G_MODULE_EXPORT void show_force_field_preview | ( | GtkButton * | but, |
gpointer | data ) |
show classical force field input files preview
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 4471 of file dlp_field.c.
int struct_id | ( | int | f | ) |
number of atoms in a structural element
f | the type of structural element |
Definition at line 999 of file dlp_field.c.
|
extern |
change Tersoff potential ?
Definition at line 663 of file dlp_edit.c.
G_MODULE_EXPORT void to_edit_field_prop | ( | GtkCellRenderer * | cell, |
GtkCellEditable * | editable, | ||
gchar * | path_string, | ||
gpointer | data ) |
to edit data in the classical force field tree model
cell | the GtkTreeView sending the signal |
editable | the editable |
path_string | the path in the tree model |
data | the associated data pointer |
Definition at line 3516 of file dlp_field.c.
G_MODULE_EXPORT void to_select_atom_id_from_fied_molecule | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
create new field atom from field atom popup menu callback
action | the GAction sending the signal |
parameter | GVariant parameter of the GAction |
data | the associated data pointer |
Definition at line 2723 of file dlp_field.c.
G_MODULE_EXPORT void toggle_field_params | ( | GtkToggleButton * | but, |
gpointer | data ) |
change classical force field parameter toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 1575 of file dlp_field.c.
void update_field_trees | ( | ) |
classical force field assistant update all tree models
Definition at line 1786 of file dlp_field.c.
GtkWidget * vbox_field | ( | int | f | ) |
classical force field create page option widgets
f | the page number |
Definition at line 3759 of file dlp_field.c.
GtkWidget * vbox_init | ( | int | p | ) |
classical force field assistant prepare the field object configuration widgets
p | the type of field object |
Definition at line 2190 of file dlp_field.c.
int actel |
Definition at line 2499 of file dlp_field.c.
Definition at line 905 of file dlp_field.c.
gboolean append_pages |
Definition at line 135 of file dlp_field.c.
gboolean assist_init |
Definition at line 3911 of file dlp_field.c.
int atom_init = PARTIAL_COORD_AND_SPEC |
Definition at line 950 of file dlp_field.c.
GtkWidget* aview |
Definition at line 970 of file dlp_field.c.
GType col_type[MAXDATA][12] |
Definition at line 856 of file dlp_field.c.
GtkWidget* combo_mol[MOLIMIT-1] |
Definition at line 944 of file dlp_field.c.
GtkWidget* cs_label[2] |
Definition at line 971 of file dlp_field.c.
gchar* ctitle[MAXDATA][12] |
Definition at line 834 of file dlp_field.c.
GtkWidget* cwin = NULL |
Definition at line 973 of file dlp_field.c.
gchar* elemts[MAXDATA] |
Definition at line 163 of file dlp_field.c.
GtkWidget* enbox |
Definition at line 976 of file dlp_field.c.
model example |
Definition at line 1038 of file dlp_field.c.
|
extern |
Definition at line 580 of file dlp_control.c.
gchar* felemts[MAXDATA+1] |
Definition at line 140 of file dlp_field.c.
int fetypes[2][16] |
Definition at line 286 of file dlp_field.c.
Definition at line 411 of file dlp_field.c.
Definition at line 339 of file dlp_field.c.
int feunit_dihedral[2][FDIHEDRAL][FDIHEDRAL_P] |
Definition at line 479 of file dlp_field.c.
int feunit_fbd[2][FFOURBODY][FFOURBODY_P] |
Definition at line 769 of file dlp_field.c.
int feunit_fext[2][FEXTERNAL][FEXTERNAL_P] |
Definition at line 803 of file dlp_field.c.
Definition at line 535 of file dlp_field.c.
Definition at line 707 of file dlp_field.c.
int feunit_tbd[2][FTHREEBODY][FTHREEBODY_P] |
Definition at line 749 of file dlp_field.c.
int feunit_ters[2][FTERSOFFS][FTERSOFFS_P] |
Definition at line 731 of file dlp_field.c.
Definition at line 299 of file dlp_field.c.
Definition at line 645 of file dlp_field.c.
GtkWidget* ff_but[19] |
Definition at line 977 of file dlp_field.c.
Definition at line 975 of file dlp_field.c.
int field_a[MAXDATA] = { 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0} |
Definition at line 832 of file dlp_field.c.
GtkWidget* field_assistant |
Definition at line 940 of file dlp_field.c.
GtkTreeViewColumn* field_col[MAXDATA][11] |
Definition at line 941 of file dlp_field.c.
gboolean field_color = FALSE |
Definition at line 980 of file dlp_field.c.
GtkWidget* field_i_box[2] |
Definition at line 3905 of file dlp_field.c.
GtkWidget* field_i_combo[2] |
Definition at line 3908 of file dlp_field.c.
GtkWidget* field_i_fixed[2] |
Definition at line 3907 of file dlp_field.c.
GtkWidget* field_i_lab[2] |
Definition at line 3906 of file dlp_field.c.
GtkWidget* field_i_obj[2] |
Definition at line 3909 of file dlp_field.c.
GtkWidget* field_i_prep[2] |
Definition at line 3904 of file dlp_field.c.
gchar* field_init[3] |
Definition at line 4351 of file dlp_field.c.
GtkTreeIter field_iter |
Definition at line 948 of file dlp_field.c.
GtkWidget* field_label[MAXDATA] |
Definition at line 946 of file dlp_field.c.
GtkTreeStore* field_model[MAXDATA] |
Definition at line 947 of file dlp_field.c.
int field_object = FALSE |
Definition at line 979 of file dlp_field.c.
GSimpleActionGroup* field_pop_actions = NULL |
Definition at line 2728 of file dlp_field.c.
GtkCellRenderer* field_renderer[MAXDATA][11] |
Definition at line 942 of file dlp_field.c.
int field_s[MAXDATA] = {650, 520, 520, 500, 600, 450, 600, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720} |
Definition at line 831 of file dlp_field.c.
GtkWidget* field_tree[MAXDATA] |
Definition at line 945 of file dlp_field.c.
int field_v[MAXDATA] = { 8, 8, 9, 7, 8, 5, 5, 8, 8, 9, 9, 10, 10, 10, 10, 6, 6, 5, 7, 8, 3} |
Definition at line 830 of file dlp_field.c.
gchar* fkeysw[2][16][21] |
Definition at line 185 of file dlp_field.c.
gchar* fnames[2][16][21] |
Definition at line 218 of file dlp_field.c.
int fntypes[2][15] |
Definition at line 289 of file dlp_field.c.
int fvalues[2][15][21] |
Definition at line 255 of file dlp_field.c.
Definition at line 372 of file dlp_field.c.
Definition at line 306 of file dlp_field.c.
char* fvars_dihedral[2][FDIHEDRAL][FDIHEDRAL_P] |
Definition at line 450 of file dlp_field.c.
char* fvars_fbd[2][FFOURBODY][FFOURBODY_P] |
Definition at line 762 of file dlp_field.c.
char* fvars_fext[2][FEXTERNAL][FEXTERNAL_P] |
Definition at line 776 of file dlp_field.c.
Definition at line 522 of file dlp_field.c.
Definition at line 688 of file dlp_field.c.
char* fvars_tbd[2][FTHREEBODY][FTHREEBODY_P] |
Definition at line 736 of file dlp_field.c.
char* fvars_ters[2][FTERSOFFS][FTERSOFFS_P] |
Definition at line 726 of file dlp_field.c.
Definition at line 292 of file dlp_field.c.
Definition at line 602 of file dlp_field.c.
GtkWidget* fwin = NULL |
Definition at line 972 of file dlp_field.c.
int* has_energy |
Definition at line 1083 of file dlp_field.c.
float internal_to_other[5] = {9648.530821, 418.4, 100.0, 0.831451115, 1.0} |
Definition at line 938 of file dlp_field.c.
int** is_energy |
Definition at line 1084 of file dlp_field.c.
int** is_param |
Definition at line 1082 of file dlp_field.c.
int is_special[MAXDATA][11] |
Definition at line 883 of file dlp_field.c.
gchar*** is_var |
Definition at line 1085 of file dlp_field.c.
gchar* la_improper_style_keyw[11] |
Definition at line 549 of file dlp_field.c.
gchar* mo_title[8] ={"Bond", "Bond restraint", "Angle", "Angle restraint", "Dihedral", "Torsional restraint", "Improper", "Inversion"} |
Definition at line 935 of file dlp_field.c.
GtkWidget* mol_box[MOLIMIT-1] |
Definition at line 943 of file dlp_field.c.
GtkWidget* mol_num_label = NULL |
Definition at line 974 of file dlp_field.c.
field_nth_body* new_body |
Definition at line 966 of file dlp_field.c.
int num_field_objects = 0 |
Definition at line 981 of file dlp_field.c.
GtkWidget* preview_but |
Definition at line 3910 of file dlp_field.c.
int row_id |
Definition at line 982 of file dlp_field.c.
int saved_label_format[2] |
Definition at line 3912 of file dlp_field.c.
int saved_label_position[2] |
Definition at line 3913 of file dlp_field.c.
coord_info* tmp_coord |
Definition at line 954 of file dlp_field.c.
field_atom* tmp_fat |
Definition at line 957 of file dlp_field.c.
field_nth_body* tmp_fbody |
Definition at line 965 of file dlp_field.c.
field_atom * tmp_fbt |
Definition at line 957 of file dlp_field.c.
field_constraint* tmp_fcons |
Definition at line 959 of file dlp_field.c.
field_atom * tmp_fct |
Definition at line 957 of file dlp_field.c.
field_atom * tmp_fdt |
Definition at line 957 of file dlp_field.c.
field_external* tmp_fext |
Definition at line 967 of file dlp_field.c.
classical_field* tmp_field |
Definition at line 951 of file dlp_field.c.
field_molecule* tmp_fmol |
Definition at line 955 of file dlp_field.c.
field_pmf* tmp_fpmf |
Definition at line 960 of file dlp_field.c.
field_prop* tmp_fprop |
Definition at line 963 of file dlp_field.c.
field_rigid* tmp_frig |
Definition at line 961 of file dlp_field.c.
field_shell* tmp_fshell |
Definition at line 958 of file dlp_field.c.
field_struct* tmp_fstr |
Definition at line 964 of file dlp_field.c.
field_tethered* tmp_ftet |
Definition at line 962 of file dlp_field.c.
molecule* tmp_mol |
Definition at line 956 of file dlp_field.c.
project* tmp_proj |
Definition at line 953 of file dlp_field.c.
glwin* tmp_view = NULL |
Definition at line 952 of file dlp_field.c.