118 for (i=0; i<
tmp_proj -> natomes; i++)
137extern gboolean
in_bond (
int at,
int bd[2]);
156 for (i=0; i<at -> num; i++)
190 int i, j, k, l, m, n;
191 for (i=0; i<at -> num; i++)
236 int i, j, k, l, m, n, o, p;
237 for (i=0; i<
tmp_fat -> num; i++)
291 int i, j, k, l, m, n, o, p;
292 for (i=0; i<
tmp_fat -> num; i++)
311 if (o != k && o != m)
347 for (i=0; i < body -> na[h]; i++)
350 for (j=0; j <
tmp_fat -> num; j++)
457 for (i=0; i <
tmp_field -> extern_fields; i++)
490 int i, j, k, l, m, n, o, p;
521 if (
id > 8 &&
id < 15)
554 int l, m, n, o, p, q, r, s;
567 for (n=0; n <
tmp_fat -> num; n++)
582 for (n=0; n<
tmp_proj -> natomes; n++)
592 for (m=0; m<
tmp_fat -> num; m++)
641 for (n=0; n<
tmp_fpmf -> num[m]; n++)
754 propv = propv -> next;
832 int i, j, k, l, m, n;
838 if (gtk_cell_renderer_toggle_get_active(cell_renderer))
848 GtkTreePath *
path = gtk_tree_path_new_from_string (string_path);
849 gtk_tree_model_get_iter (GTK_TREE_MODEL(
field_model[i]), & iter,
path);
853 gtk_tree_model_get (GTK_TREE_MODEL(
field_model[i]), & iter, 0, & k, -1);
858 j = gtk_combo_box_get_active (GTK_COMBO_BOX(
combo_mol[i-1]));
867 for (m=1; m<l+1; m++)
869 gtk_tree_model_get (GTK_TREE_MODEL(
field_model[i]), & iter, m, & str, -1);
870 n = (int) atof(str) - 1;
890 for (n=0; n<l; n++)
tmp_fprop -> aid[n] = ids[n];
896 for (n=0; n<l; n++)
tmp_fstr -> other -> aid[n] = ids[n];
912 gtk_tree_model_get (GTK_TREE_MODEL(
field_model[i]), & iter, 0, & k, -1);
921 k = gtk_combo_box_get_active (GTK_COMBO_BOX(
combo_mol[i-1]));
924 if (i == 0 && dat ->
c == 1)
930 else if (dat ->
c == 0)
941 else if (dat ->
c == 0)
943 k = gtk_combo_box_get_active (GTK_COMBO_BOX(
combo_mol[i-1]));
948 if (ids) g_free (ids);
949 if (forall || i == 4 || i ==
SEXTERN)
954 else if (! forall && i > 0 && i != 4 && i !=
SEXTERN)
975 gboolean show = FALSE;
1030 if (i > 0 && i <
MOLIMIT) j = gtk_combo_box_get_active (GTK_COMBO_BOX(
combo_mol[i-1]));
1060 else if (i > 6 && i <
MOLIMIT)
1099 if (i == 0 && dat ->
c == 1)
1111 else if (dat ->
c == 0)
field_constraint * get_active_constraint(int a, int b)
retrieve constraint property
field_molecule * get_active_field_molecule(int a)
retrieve field molecule
field_rigid * get_active_rigid(int a, int b)
retrieve rigid property
field_prop * get_active_prop_using_atoms(struct field_prop *pr, int ti, int *ids)
retrieve field molecule structural property using atoms
field_struct * get_active_struct(int s, int a, int b)
retrieve field structural property
field_shell * get_active_shell(int a, int b)
retrieve shell property
field_atom * get_active_atom(int a, int b)
retrieve field atom
field_external * get_active_external(int a)
retrieve external field property
field_nth_body * get_active_body(int a, int b)
retrieve field nth body interaction
field_pmf * get_active_pmf(int a, int b)
retrieve PMF property
field_tethered * get_active_tethered(int a, int b)
retrieve tethered property
field_prop * duplicate_field_prop(field_prop *old_prop, int ti)
create a copy of a field property
void adjust_field_prop(int fil, int sti, field_prop *tmp, int *ids, int key)
adjust field property
field_constraint * tmp_fcons
field_nth_body * tmp_fbody
int body_at(int b)
find the number of atom(s) in a non bonded interaction
field_external * tmp_fext
GtkTreeStore * field_model[MAXDATA]
int struct_id(int f)
number of atoms in a structural element
void fill_field_model(GtkTreeStore *store, int f, int m)
classical force field fill the tree store
field_molecule * tmp_fmol
field_tethered * tmp_ftet
classical_field * tmp_field
GtkWidget * combo_mol[MOLIMIT-1]
Variable declarations for the creation of the DL_POLY input file(s)
void select_object(int id, int jd, int kd)
select structural element
void visualize_angles(int viz, int aid, field_atom *at, field_atom *bt, field_atom *ct)
show / hide angle / angle restraint
void field_unselect_all()
unselect all atoms
void visualize_dihedrals(int viz, int did, field_atom *at, field_atom *bt, field_atom *ct, field_atom *dt)
show / hide dihedral / dihedral restraint
void viz_fragment(field_molecule *fmol, int id, int viz)
show / hide fragment
void visualize_single_struct(int id, int jd, int kd, int *ids)
visualize single structural element
void visualize_bonds(int viz, int bid, field_atom *at, field_atom *bt)
show / hide bond / bond restraint
void update_mol_tree(int a, int b)
update the field molecule tree model
void update_selection_list(atom_selection *at_list, atom *at, gboolean add)
update the selection list adding or removing an atom
void check_to_visualize_properties_for_this_field_mol(int pid, int mol)
check if rendering is required for object in molecule
void field_selection(int i, int viz, int lab, int aid)
select / unselect atom
void check_to_visualize_properties(int pid)
check if it is requried to update rendering
void visualize_object(int id, int jd, int kd)
visualize object and update OpenGL rendering
gboolean in_bond(int at, int bd[2])
is atom at in bond bd
void visualize_imp_inv(int viz, int dih, int iid, field_atom *at, field_atom *bt, field_atom *ct, field_atom *dt)
show / hide improper or inversion
G_MODULE_EXPORT void visualize_or_select_all_elements(GtkTreeViewColumn *col, gpointer data)
select all element(s) in the column for visualization
G_MODULE_EXPORT void on_toggle_visualize_or_select_object(GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data)
on visualize force field object toggle callback
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
gboolean show_field_object(int id, int jd, int kd)
is the field object visible ?
int get_field_objects(int id, int jd)
get the number of this type of field object
int is_special[MAXDATA][11]
int * allocint(int val)
allocate an int * pointer
#define MAXDATA
Number of tabs for the description of the classical force field.
Variable declarations related to the OpenGL window Function declarations related to the OpenGL wind...
Function declarations for the creation of the OpenGL window.
integer(kind=c_int) function molecules(frag_and_mol, allbonds)
Function declarations for reading atomes project file Function declarations for saving atomes proje...