atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to handle atom selection(s) when creating a force field
Functions to remove / add field atom from a force field.
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Functions | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
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 | init_all_impropers_inversions (int stru) |
initialize all impropers and inversions | |
void | init_default_shaders (glwin *view) |
re-initialize the default OpenGL shaders | |
void | set_sensitive_atom (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
field atom set renderer sensitivity in the DL-POLY atom(s) selection tree model | |
void | atom_set_color_and_markup (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
field atom set renderer color and markup in the DL-POLY atom(s) selection tree model | |
G_MODULE_EXPORT void | select_field_atom (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select field atom toggle callback | |
void | clean_old_atom (field_atom *at, int atos, int *atid) |
remove atom list from field atom | |
void | adjust_field_struct (int oid, int k, field_struct *olds) |
adjust field molecule structural property | |
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. | |
G_MODULE_EXPORT void | run_select_atom_dialog (GtkDialog *select_dialog, gint response_id, gpointer data) |
DL-POLY force field atom selection - creating the dialog. | |
void | merging_atoms (field_atom *to_merge, field_atom *to_remove, gboolean upda) |
merge the field atom to remove with already other field atom | |
G_MODULE_EXPORT void | run_remove_atom_from_field_molecule (GtkDialog *rmol, gint response_id, gpointer data) |
remove atom from field molecule - running the dialog | |
G_MODULE_EXPORT void | remove_atom_from_field_molecule (GSimpleAction *action, GVariant *parameter, gpointer data) |
remove atom from field molecule - creating the dialog | |
Variables | |
int | active_sel |
int * | new_at |
int ** | sel_at |
int | a_ato |
int * | astr |
int | vdw_id |
field_atom * | at_to_remove |
GtkTreeViewColumn * | ato_col [4] |
GtkCellRenderer * | ato_cell [4] |
GtkWidget * | remove_label |
GtkCellRenderer * | remove_renderer [5] |
GtkTreeViewColumn * | remove_col [5] |
float | val |
float * | val_at |
Functions to handle atom selection(s) when creating a force field
Functions to remove / add field atom from a force field.
Definition in file dlp_atom.c.
void adjust_field_struct | ( | int | oid, |
int | k, | ||
field_struct * | olds ) |
adjust field molecule structural property
oid | the target field atom type |
k | the type of structural property to adjust |
olds | the field molecule structural property to adjust |
Definition at line 234 of file dlp_atom.c.
void atom_set_color_and_markup | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
field atom set renderer color and markup in the DL-POLY atom(s) 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 111 of file dlp_atom.c.
void clean_old_atom | ( | field_atom * | at, |
int | atos, | ||
int * | atid ) |
remove atom list from field atom
at | the field atom |
atos | the number of atom(s) to remove |
atid | the list of atom(s) id to remove |
Definition at line 179 of file dlp_atom.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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initialize all impropers and inversions
stru | 6 = improper(s), 7 = inversion(s) |
Definition at line 1343 of file dlp_init.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.
void merging_atoms | ( | field_atom * | to_merge, |
field_atom * | to_remove, | ||
gboolean | upda ) |
merge the field atom to remove with already other field atom
to_merge | the field atom to merge the atom to remove with |
to_remove | the field atom to remove |
upda | update field atom(s) data lists |
Definition at line 577 of file dlp_atom.c.
G_MODULE_EXPORT void remove_atom_from_field_molecule | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
remove atom from field molecule - creating the dialog
action | the GAction sending the signal |
parameter | GVariant parameter of the GAction |
data | the associated data pointer |
Definition at line 731 of file dlp_atom.c.
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.
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_remove_atom_from_field_molecule | ( | GtkDialog * | rmol, |
gint | response_id, | ||
gpointer | data ) |
remove atom from field molecule - running the dialog
rmol | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 652 of file dlp_atom.c.
G_MODULE_EXPORT void run_select_atom_dialog | ( | GtkDialog * | select_dialog, |
gint | response_id, | ||
gpointer | data ) |
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_field_atom | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select field atom 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 128 of file dlp_atom.c.
void set_sensitive_atom | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
field atom set renderer sensitivity in the DL-POLY atom(s) 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 86 of file dlp_atom.c.
int a_ato |
Definition at line 57 of file dlp_atom.c.
int active_sel |
Definition at line 54 of file dlp_atom.c.
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Definition at line 116 of file dlp_init.c.
field_atom* at_to_remove |
Definition at line 61 of file dlp_atom.c.
GtkCellRenderer* ato_cell[4] |
Definition at line 63 of file dlp_atom.c.
GtkTreeViewColumn* ato_col[4] |
Definition at line 62 of file dlp_atom.c.
int* new_at |
Definition at line 55 of file dlp_atom.c.
int** sel_at |
Definition at line 56 of file dlp_atom.c.
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Definition at line 117 of file dlp_init.c.
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Definition at line 1141 of file dlp_edit.c.
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Definition at line 920 of file dlp_edit.c.