atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to initialize the QM / QM-MM input file creation assistant. More...
#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "calc.h"
#include "cpmd.h"
#include "cp2k.h"
Go to the source code of this file.
Functions | |
void | print_cp2k (int f, GtkTextBuffer *buffer) |
print the CP2K input file section | |
void | add_cp2k_pages () |
add pages to the CP2 assistant | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
GtkWidget * | thermo_box () |
create the thermostat configuration widgets | |
void | field_unselect_all () |
unselect all atoms | |
void | print_the_section (int s, int p, GtkTextBuffer *buffer) |
print CPMD input section | |
void | init_thermos () |
gboolean | are_all_atoms_thermostated () |
are all atom(s) in the model thermostated ? | |
void | create_selection_combo (int id, int num, int type, GCallback handler) |
create thermostat selection combo box | |
G_MODULE_EXPORT void | atom_button (GtkButton *but, gpointer data) |
GtkWidget * | restart_box () |
prepare the CPMD input preparation assistant restart widgets | |
void | restore_ogl_selection (glwin *view) |
restore a saved atom selection | |
GtkWidget * | cpmd_box (GtkWidget *box, gchar *lab, int v_space, int h_space, int dim) |
prepare a labelled box widget for the CPMD input creation assistant | |
void | print_all_sections (GtkTextBuffer *buf) |
print all sections of the CPMD input file | |
G_MODULE_EXPORT void | update_cpmd_parameter (GtkEntry *res, gpointer data) |
update CPMD QM option value entry callback | |
G_MODULE_EXPORT void | update_cpmd_check (GtkToggleButton *but, gpointer data) |
update CPMD QM option toggle callback GTK3 | |
G_MODULE_EXPORT void | changed_opt_box (GtkComboBox *box, gpointer data) |
change CPMD QM option | |
GtkWidget * | prepare_qm_option_box (int s) |
CPM input file creation prepare section general options widgets. | |
G_MODULE_EXPORT void | update_calc_parameter (GtkEntry *res, gpointer data) |
update CPMD calculation option value entry callback | |
G_MODULE_EXPORT void | changed_calc_opt_box (GtkComboBox *box, gpointer data) |
change CPMD calculation option | |
G_MODULE_EXPORT void | update_calc_check (GtkToggleButton *but, gpointer data) |
update CPMD calculation option toggle callback GTK3 | |
GtkWidget * | calc_qm_option_box (int c) |
CPMD input assistant prepare the calculation option widgets. | |
G_MODULE_EXPORT void | changed_calc_box (GtkComboBox *box, gpointer data) |
change CPMD calculation type | |
G_MODULE_EXPORT void | changed_info (GtkTextBuffer *textbuf, gpointer data) |
update CPMD input file preview | |
GtkWidget * | info_box () |
create CPMD input file information widgets | |
GtkWidget * | section_box (int s) |
create CPMD section box | |
GtkWidget * | qm_preview_box (int c, int s, int l) |
prepare preview section widgets | |
gchar * | section_name (int p) |
get CPMD input creation section name | |
GtkWidget * | vbox_cpmd (int s) |
create CPMD input creation section widgets | |
gchar * | page_name (int p) |
get CPMD input creation assistant page name | |
void | add_cpmd_pages () |
add pages to the CPMD input file creation assistant | |
void | proj_unselect_all_atoms () |
unselect all atom(s) in the target project of the assistant | |
G_MODULE_EXPORT void | on_qm_assistant_cancel (GtkAssistant *assistant, gpointer data) |
cancel QM / QM-MM input file creation | |
G_MODULE_EXPORT gboolean | on_qm_assistant_cancel_event (GtkWidget *assistant, GdkEvent *event, gpointer data) |
QM / QM-MM input file creation cancel event GTK3. | |
G_MODULE_EXPORT void | on_qm_assistant_close (GtkAssistant *assistant, gpointer data) |
close QM / QM-MM input creation assistant | |
G_MODULE_EXPORT gint | on_qm_assistant_go_forward (gint current_page, gpointer data) |
QM / QM-MM assistant go to the next page. | |
G_MODULE_EXPORT void | on_qm_assistant_prepare (GtkAssistant *assistant, GtkWidget *page, gpointer data) |
prepare QM / QM-MM assistant pages before display | |
gboolean | go_for_it (int i, int j, gboolean print[2]) |
add tab to the QM / QM-MM file preview window notebook | |
G_MODULE_EXPORT void | show_qm_file_preview (GtkButton *but, gpointer data) |
show QM / QM-MM input file preview | |
G_MODULE_EXPORT void | run_saving_qm (GtkDialog *info, gint response_id, gpointer data) |
apply QM / QM-MM assistant and create input file(s) - running the dialog GTK3 | |
G_MODULE_EXPORT void | on_qm_assistant_apply (GtkAssistant *assistant, gpointer data) |
apply QM / QM-MM assistant and create input file(s) - creating the dialog | |
void | create_qm_input_file (int c, int p, int s) |
initialize an ab-initio MD input file creation assistant | |
Variables | |
GtkWidget * | electron_box |
gchar * | co_type [2] = {"CPMD", "CP2K"} |
cpmd * | tmp_cpmd |
gchar * | cpmd_elements [MAXDATAQM] |
gchar * | cdescr [MAXDATAQM] |
double | default_cpmd_options [17] = {400.0, 0.0, 0.0, 4.0, 0.000001, 0.0, 0.0, 0.0, 0.0, 0.0, 70.0, 0.0, -1.0, 0.0, 0.0, 1.0, 1.0} |
gchar * | default_opts [MAXDATAQM-1][NSECOP] |
int | default_opts_type [MAXDATAQM-1][NSECOP] |
int | defaut_num [9] ={NDFT, 2, NSYM, 2, 2, 3, -1, 3, 3} |
gchar * | default_keywords [9][NDFT] |
gchar * | default_text [9][NDFT] |
double | default_calc_options [24] |
gchar * | calc_opts [NCPMDCALC][NOPTPC] |
int | default_type [NCPMDCALC][NOPTPC] |
gchar * | calc_kw [NCPMDCALC] |
gchar * | calc_ds [NCPMDCALC] |
int | calc_box_num [NCACOMBO] ={2, 2, 3, 3, 3} |
gchar * | calc_box_name [NCACOMBO][3] |
gchar * | calc_box_keys [NCACOMBO][3] |
gchar * | rest_kw [2] = {"RANDOM", "ATOMS"} |
gchar * | rest_opts [3] = {"Random", "Atomic pseudo wavefunctions", "Use a RESTART.* file"} |
gchar * | nosetype [3] = {"Gobal", "Local", "Molecule"} |
gchar * | nosekey [2] = {" ", "LOCAL"} |
gchar * | thermo_name [2][5] |
int | num_thermo [2] = {3, 5} |
int | type_thermo [2] = {2, 2} |
gchar * | termoke [2] = {"TEMPCONTROL", "NOSE"} |
GtkWidget * | qm_preview_but |
GtkWidget * | calc_combo |
gboolean | qm_assist_init |
int | qm_saved_label_format [2] |
GtkWidget * | calc_label |
GtkWidget * | latbox |
GtkWidget * | but_at [2] |
GtkWidget * | spatbox |
GtkWidget * | ppbox [2] |
GtkWidget * | calc_box [NCPMDCALC] |
GtkWidget * | qm_option_box [MAXDATAQM-1] |
gboolean | is_cpmd |
Functions to initialize the QM / QM-MM input file creation assistant.
Definition in file cpmd_init.c.
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add pages to the CP2 assistant
Definition at line 1190 of file cp2k_init.c.
void add_cpmd_pages | ( | ) |
add pages to the CPMD input file creation assistant
Definition at line 994 of file cpmd_init.c.
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are all atom(s) in the model thermostated ?
Definition at line 198 of file cpmd_nose.c.
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GtkWidget * calc_qm_option_box | ( | int | c | ) |
CPMD input assistant prepare the calculation option widgets.
c | the calculation id |
Definition at line 664 of file cpmd_init.c.
G_MODULE_EXPORT void changed_calc_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change CPMD calculation type
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 750 of file cpmd_init.c.
G_MODULE_EXPORT void changed_calc_opt_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change CPMD calculation option
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 614 of file cpmd_init.c.
G_MODULE_EXPORT void changed_info | ( | GtkTextBuffer * | textbuf, |
gpointer | data ) |
update CPMD input file preview
textbuf | the GtkTextBuffer to print into |
data | the associated data pointer |
Definition at line 781 of file cpmd_init.c.
G_MODULE_EXPORT void changed_opt_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change CPMD QM option
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 375 of file cpmd_init.c.
GtkWidget * cpmd_box | ( | GtkWidget * | box, |
gchar * | lab, | ||
int | v_space, | ||
int | h_space, | ||
int | dim ) |
prepare a labelled box widget for the CPMD input creation assistant
box | the GtkWidget sending the signal |
lab | the label |
v_space | vertical spacing |
h_space | horizontal spacing |
dim | label width |
Definition at line 248 of file cpmd_init.c.
void create_qm_input_file | ( | int | c, |
int | p, | ||
int | s ) |
initialize an ab-initio MD input file creation assistant
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.
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create thermostat selection combo box
id | 0 = ionic, 1 = fictitious electronic |
num | the number of thermostat |
type | the type of thermostat |
handler | the associated callback |
Definition at line 1503 of file cpmd_nose.c.
gboolean go_for_it | ( | int | i, |
int | j, | ||
gboolean | print[2] ) |
add tab to the QM / QM-MM file preview window notebook
i | tab id |
j | last tab id |
basis and pseudopotential printing status |
Definition at line 1214 of file cpmd_init.c.
GtkWidget * info_box | ( | ) |
create CPMD input file information widgets
Definition at line 797 of file cpmd_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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G_MODULE_EXPORT void on_qm_assistant_apply | ( | GtkAssistant * | assistant, |
gpointer | data ) |
apply QM / QM-MM assistant and create input file(s) - creating the dialog
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 1512 of file cpmd_init.c.
G_MODULE_EXPORT void on_qm_assistant_cancel | ( | GtkAssistant * | assistant, |
gpointer | data ) |
cancel QM / QM-MM input file creation
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 1056 of file cpmd_init.c.
G_MODULE_EXPORT gboolean on_qm_assistant_cancel_event | ( | GtkWidget * | assistant, |
GdkEvent * | event, | ||
gpointer | data ) |
QM / QM-MM input file creation cancel event GTK3.
assistant | the GtkWidget sending the signal |
event | |
data | the associated data pointer |
Definition at line 1084 of file cpmd_init.c.
G_MODULE_EXPORT void on_qm_assistant_close | ( | GtkAssistant * | assistant, |
gpointer | data ) |
close QM / QM-MM input creation assistant
assistant | the GtkAssistant sending the signal |
data | the associated data pointer |
Definition at line 1099 of file cpmd_init.c.
G_MODULE_EXPORT gint on_qm_assistant_go_forward | ( | gint | current_page, |
gpointer | data ) |
QM / QM-MM assistant go to the next page.
current_page | the current assistant page |
data | the associated data pointer |
Definition at line 1119 of file cpmd_init.c.
G_MODULE_EXPORT void on_qm_assistant_prepare | ( | GtkAssistant * | assistant, |
GtkWidget * | page, | ||
gpointer | data ) |
prepare QM / QM-MM assistant pages before display
assistant | the GtkAssistant sending the signal |
page | the current page |
data | the associated data pointer |
Definition at line 1190 of file cpmd_init.c.
gchar * page_name | ( | int | p | ) |
get CPMD input creation assistant page name
p | the page id |
Definition at line 962 of file cpmd_init.c.
GtkWidget * prepare_qm_option_box | ( | int | s | ) |
CPM input file creation prepare section general options widgets.
s | the section id |
Definition at line 430 of file cpmd_init.c.
void print_all_sections | ( | GtkTextBuffer * | buf | ) |
print all sections of the CPMD input file
buf | the GtkTextBuffer to print into |
Definition at line 263 of file cpmd_init.c.
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print the CP2K input file section
f | the section id |
buffer | the GtkTextBuffer to print into |
Definition at line 1053 of file cp2k_print.c.
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print CPMD input section
s | the section id |
p | 0 = section preview, 1 = complete input file |
buffer | the GtkTextBuffer to print into |
Definition at line 695 of file cpmd_print.c.
void proj_unselect_all_atoms | ( | ) |
unselect all atom(s) in the target project of the assistant
Definition at line 1033 of file cpmd_init.c.
GtkWidget * qm_preview_box | ( | int | c, |
int | s, | ||
int | l ) |
prepare preview section widgets
c | 0 = CPMD, 1 = CP2K |
s | section id |
l | spacing |
Definition at line 890 of file cpmd_init.c.
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prepare the CPMD input preparation assistant restart widgets
Definition at line 136 of file cpmd_restart.c.
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G_MODULE_EXPORT void run_saving_qm | ( | GtkDialog * | info, |
gint | response_id, | ||
gpointer | data ) |
apply QM / QM-MM assistant and create input file(s) - running the dialog GTK3
info | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 1354 of file cpmd_init.c.
GtkWidget * section_box | ( | int | s | ) |
gchar * section_name | ( | int | p | ) |
get CPMD input creation section name
p | the section id |
Definition at line 916 of file cpmd_init.c.
G_MODULE_EXPORT void show_qm_file_preview | ( | GtkButton * | but, |
gpointer | data ) |
show QM / QM-MM input file preview
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 1231 of file cpmd_init.c.
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create the thermostat configuration widgets
Definition at line 1888 of file cpmd_nose.c.
G_MODULE_EXPORT void update_calc_check | ( | GtkToggleButton * | but, |
gpointer | data ) |
update CPMD calculation option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 645 of file cpmd_init.c.
G_MODULE_EXPORT void update_calc_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update CPMD calculation option value entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 579 of file cpmd_init.c.
G_MODULE_EXPORT void update_cpmd_check | ( | GtkToggleButton * | but, |
gpointer | data ) |
update CPMD QM option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 349 of file cpmd_init.c.
G_MODULE_EXPORT void update_cpmd_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update CPMD QM option value entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 312 of file cpmd_init.c.
GtkWidget * vbox_cpmd | ( | int | s | ) |
create CPMD input creation section widgets
s | the section id |
Definition at line 939 of file cpmd_init.c.
GtkWidget* but_at[2] |
Definition at line 230 of file cpmd_init.c.
GtkWidget* calc_box[NCPMDCALC] |
Definition at line 233 of file cpmd_init.c.
gchar* calc_box_keys[NCACOMBO][3] |
Definition at line 208 of file cpmd_init.c.
gchar* calc_box_name[NCACOMBO][3] |
Definition at line 202 of file cpmd_init.c.
int calc_box_num[NCACOMBO] ={2, 2, 3, 3, 3} |
Definition at line 200 of file cpmd_init.c.
GtkWidget* calc_combo |
Definition at line 225 of file cpmd_init.c.
gchar* calc_ds[NCPMDCALC] |
Definition at line 192 of file cpmd_init.c.
gchar* calc_kw[NCPMDCALC] |
Definition at line 184 of file cpmd_init.c.
GtkWidget* calc_label |
Definition at line 228 of file cpmd_init.c.
Definition at line 169 of file cpmd_init.c.
gchar* cdescr[MAXDATAQM] |
Definition at line 113 of file cpmd_init.c.
gchar* co_type[2] = {"CPMD", "CP2K"} |
Definition at line 101 of file cpmd_init.c.
gchar* cpmd_elements[MAXDATAQM] |
Definition at line 105 of file cpmd_init.c.
double default_calc_options[24] |
Definition at line 163 of file cpmd_init.c.
double default_cpmd_options[17] = {400.0, 0.0, 0.0, 4.0, 0.000001, 0.0, 0.0, 0.0, 0.0, 0.0, 70.0, 0.0, -1.0, 0.0, 0.0, 1.0, 1.0} |
Definition at line 121 of file cpmd_init.c.
gchar* default_keywords[9][NDFT] |
Definition at line 140 of file cpmd_init.c.
Definition at line 123 of file cpmd_init.c.
Definition at line 131 of file cpmd_init.c.
gchar* default_text[9][NDFT] |
Definition at line 150 of file cpmd_init.c.
Definition at line 176 of file cpmd_init.c.
Definition at line 138 of file cpmd_init.c.
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extern |
Definition at line 139 of file cpmd_nose.c.
gboolean is_cpmd |
Definition at line 235 of file cpmd_init.c.
GtkWidget* latbox |
Definition at line 229 of file cpmd_init.c.
gchar* nosekey[2] = {" ", "LOCAL"} |
Definition at line 217 of file cpmd_init.c.
gchar* nosetype[3] = {"Gobal", "Local", "Molecule"} |
Definition at line 216 of file cpmd_init.c.
int num_thermo[2] = {3, 5} |
Definition at line 220 of file cpmd_init.c.
GtkWidget* ppbox[2] |
Definition at line 232 of file cpmd_init.c.
gboolean qm_assist_init |
Definition at line 226 of file cpmd_init.c.
GtkWidget* qm_option_box[MAXDATAQM-1] |
Definition at line 234 of file cpmd_init.c.
GtkWidget* qm_preview_but |
Definition at line 224 of file cpmd_init.c.
int qm_saved_label_format[2] |
Definition at line 227 of file cpmd_init.c.
gchar* rest_kw[2] = {"RANDOM", "ATOMS"} |
Definition at line 214 of file cpmd_init.c.
gchar* rest_opts[3] = {"Random", "Atomic pseudo wavefunctions", "Use a RESTART.* file"} |
Definition at line 215 of file cpmd_init.c.
GtkWidget* spatbox |
Definition at line 231 of file cpmd_init.c.
gchar* termoke[2] = {"TEMPCONTROL", "NOSE"} |
Definition at line 222 of file cpmd_init.c.
gchar* thermo_name[2][5] |
Definition at line 218 of file cpmd_init.c.
cpmd* tmp_cpmd |
Definition at line 103 of file cpmd_init.c.
int type_thermo[2] = {2, 2} |
Definition at line 221 of file cpmd_init.c.