Callbacks used in by the molecular dynamics calculation assistants
Atom selection structure manipulation tools
The initialization of the assistants.
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#include "global.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
Go to the source code of this file.
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void | create_classical_force_field (int p, int f) |
| create classical force field prepare the assistant
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void | create_qm_input_file (int c, int p, int s) |
| initialize an ab-initio MD input file creation assistant
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void | create_new_project_using_data (atom_selection *selection) |
| create new project using an atom selection
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int | num_bonds (int i) |
| number of distinct pair(s) of atoms in selection
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int | num_angles (int i) |
| number of distinct triplet(s) of atoms in selection
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int | num_dihedrals (int i) |
| number of distinct quadruplet(s) of atoms in selection
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atom_in_selection * | new_atom_in_selection (int id, int sp) |
| create a selected atom
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G_MODULE_EXPORT void | confirm_selection (GtkDialog *dialog, gint response_id, gpointer data) |
| confirm that the selection is good
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void | field_question (gchar *question, GCallback handler, gpointer data) |
| ask the use to confirm something
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atom_selection * | duplicate_ogl_selection (atom_selection *old_sel) |
| copy an atom selection
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void | unselect_all_atoms (glwin *view) |
| remove all atom(s) from selection
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void | restore_ogl_selection (glwin *view) |
| restore a saved atom selection
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void | preserve_ogl_selection (glwin *view) |
| copy the atom selection, so that it can be re-used once the input assistant is closed.
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G_MODULE_EXPORT void | create_field (GtkWidget *widg, gpointer data) |
| start an input creation assistant
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Callbacks used in by the molecular dynamics calculation assistants
Atom selection structure manipulation tools
The initialization of the assistants.
- Author
- Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r
Definition in file calc.c.
◆ MAXDATAQM
◆ confirm_selection()
G_MODULE_EXPORT void confirm_selection |
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GtkDialog * | dialog, |
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gint | response_id, |
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gpointer | data ) |
confirm that the selection is good
- Parameters
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dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the pointer if needed, not in this case |
Definition at line 88 of file calc.c.
◆ create_classical_force_field()
void create_classical_force_field |
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int | p, |
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int | f ) |
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extern |
create classical force field prepare the assistant
- Parameters
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p | the target project id |
f | 0 = DL-POLY, 1 = LAMMPS |
Definition at line 4674 of file dlp_field.c.
◆ create_field()
G_MODULE_EXPORT void create_field |
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GtkWidget * | widg, |
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gpointer | data ) |
start an input creation assistant
- Parameters
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widg | the GtkWidget sending the signal |
data | the associated data pointer |
Definition at line 308 of file calc.c.
◆ create_new_project_using_data()
create new project using an atom selection
- Parameters
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selection | the atom selection to use |
Definition at line 2060 of file popup.c.
◆ create_qm_input_file()
void create_qm_input_file |
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int | c, |
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int | p, |
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int | s ) |
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initialize an ab-initio MD input file creation assistant
- Parameters
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c | 0 = CPMD, 1 = CP2K |
p | the target project |
s | 0 = ab-initio, 1 = QM-MM |
Definition at line 1567 of file cpmd_init.c.
◆ duplicate_ogl_selection()
copy an atom selection
- Parameters
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old_sel | the atom selection to copy |
Definition at line 119 of file calc.c.
◆ field_question()
void field_question |
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gchar * | question, |
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GCallback | handler, |
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gpointer | data ) |
ask the use to confirm something
- Parameters
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question | the text to display |
handler | the callback to use |
data | the data to transmit to the callback |
Definition at line 103 of file calc.c.
◆ new_atom_in_selection()
create a selected atom
- Parameters
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Definition at line 428 of file selection.c.
◆ num_angles()
number of distinct triplet(s) of atoms in selection
- Parameters
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i | the number of atom(s) in selection |
Definition at line 195 of file selection.c.
◆ num_bonds()
number of distinct pair(s) of atoms in selection
- Parameters
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i | the number of atom(s) in selection |
Definition at line 183 of file selection.c.
◆ num_dihedrals()
int num_dihedrals |
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int | i | ) |
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extern |
number of distinct quadruplet(s) of atoms in selection
- Parameters
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i | the number of atom(s) in selection |
Definition at line 207 of file selection.c.
◆ preserve_ogl_selection()
void preserve_ogl_selection |
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glwin * | view | ) |
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copy the atom selection, so that it can be re-used once the input assistant is closed.
- Parameters
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view | the glwin the selection comes from |
Definition at line 264 of file calc.c.
◆ restore_ogl_selection()
void restore_ogl_selection |
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glwin * | view | ) |
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restore a saved atom selection
- Parameters
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view | the glwin to restore the selection to |
Definition at line 218 of file calc.c.
◆ unselect_all_atoms()
void unselect_all_atoms |
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glwin * | view | ) |
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remove all atom(s) from selection
- Parameters
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view | the glwin the selection comes from |
Definition at line 182 of file calc.c.
◆ force_mol
gboolean force_mol = FALSE |
◆ icalc
◆ icomb
◆ ident
◆ idopt
◆ input_types
◆ qm_assistant
◆ qm_coord
◆ qm_proj
◆ qm_view
◆ qmbuffer
◆ selected_aspec
◆ selection_confirmed
gboolean selection_confirmed |