atomes 1.1.14
atomes: an atomic scale modeling tool box
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Initialization of the CP2K input assistant. More...
#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "calc.h"
#include "cp2k.h"
#include "cpmd.h"
Go to the source code of this file.
Macros | |
#define | NC2OP 20 |
Functions | |
GtkWidget * | thermo_box () |
create the thermostat configuration widgets | |
void | print_cp2k (int f, GtkTextBuffer *buffer) |
print the CP2K input file section | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
GtkWidget * | qm_preview_box (int c, int s, int l) |
prepare preview section widgets | |
void | field_unselect_all () |
unselect all atoms | |
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 | create_selection_button (GtkWidget *box, int num, int id, gpointer data) |
create thermostat atom(s) selection button | |
void | cp2k_fix_molecule () |
CP2K assistant fixing fragment(s) - creating the dialog. | |
void | print_start_buffer () |
update of the GtkTextBuffer showing the CP2K input | |
G_MODULE_EXPORT void | update_cp2k_option (GtkEntry *res, gpointer data) |
update CP2K option entry callback | |
G_MODULE_EXPORT void | update_cp2k_option_check (GtkToggleButton *but, gpointer data) |
CP2K option toggle callback GTK3. | |
GtkWidget * | create_vdw_box (int id) |
create the VdW informaiton and option(s) widgets | |
G_MODULE_EXPORT void | changed_cp2k_option_box (GtkComboBox *box, gpointer data) |
change a GtkComboBox while creating a CP2K input file | |
G_MODULE_EXPORT void | cp2k_option_dialog (GtkWidget *but, gpointer data) |
CP2K option dialog - creating the dialog. | |
G_MODULE_EXPORT void | update_cp2k_parameter (GtkEntry *res, gpointer data) |
update some CP2K parameters | |
G_MODULE_EXPORT void | update_cp2k_check (GtkToggleButton *but, gpointer data) |
update some CP2K parameter toggle callback GTK3 | |
G_MODULE_EXPORT void | cp2k_file_info (GtkTextBuffer *textbuf, gpointer data) |
update the C2PK information textview | |
GtkWidget * | create_cp2k_spec_box (int spec) |
create a CP2K chemical species option combo box | |
gboolean | cp2k_with_motion () |
CP2K MD calculation ? | |
GtkWidget * | vbox_cp2k (int s) |
create the CP2K assistant page vertical box | |
gchar * | page_name_cp2k (int p) |
get CP2K assistant page name | |
G_MODULE_EXPORT void | changed_cp2k_box (GtkComboBox *box, gpointer data) |
change CP2K option | |
void | cp2k_option_box (GtkWidget *box, int id) |
create a CP2K option combo box | |
GtkWidget * | cp2k_section_box (int s) |
create the CP2K assistant section box | |
gchar * | cp_section_name (int p) |
get CP2K section name | |
G_MODULE_EXPORT void | select_input_type (GtkToggleButton *but, gpointer data) |
select the input file type | |
GtkWidget * | file_info (int id) |
create the assistant page that present the input file(s) properties | |
GtkWidget * | init_cp2k () |
initialize the CP2K input creation assistant | |
void | add_cp2k_pages () |
add pages to the CP2 assistant | |
int | find_cp2k_sym () |
find the CP2K symmetry parameter based on the cell properties | |
Variables | |
cp2k * | tmp_cp2k |
double | default_cp2k_options [41] |
double | default_vdw_cut [2] = {-2.00000000E+000, 1.05835442E+001} |
double | default_cp2k_extra [3][4] = {{0.0, 0.0, 0.0, 0.0}, {0.0, 0.0, 0.0, 0.0}, {-1.0, -1.0, 1.0, 0.0}} |
gchar * | cp2k_unit [6] ={"s", "Ry", "fs", "K", "a.u.", "steps"} |
int | cp2k_default_num [12] = {7, 3, 3, 4, 3, 11, 8, 4, 10, 9, 4, 2} |
gchar * | cp2k_default_keywords [11][11] |
gchar * | cp2k_vdw_keywords [2][3] = {{"DRSLL", "LMKLL", "RVV10"}, {"DFTD2", "DFTD3", "DFTD3(BJ)"}} |
gchar * | cp2k_default_text [11][11] |
gchar * | cp2k_vdw_text [2][3] |
int | var_by_cp2sections [4] = {8, 20, 3, 10} |
gchar * | global_opts [40] |
gchar * | cpelemts [7] |
gchar * | cpsect [4] |
char * | k_thermo [CP2NTHERM][4] |
int | cp2k_opts_type [4][NC2OP] |
int | idunit |
int | checkb |
int | optionb |
int | motionb |
GtkWidget * | print_box |
GtkWidget * | vfbox [2] |
GtkWidget * | filebut [2] |
GtkWidget * | fileinf [2] |
GtkWidget * | cp2k_combo |
GtkWidget * | cp2k_label |
GtkWidget * | checked_box [2] |
GtkWidget * | option_box [4] |
GtkWidget * | motion_box [2] |
GtkWidget * | cp2k_vdw_box [2] |
GtkWidget * | cp2k_spec_box [2] |
GtkWidget * | cp2k_spec_combo |
GtkWidget * | spec_data_combo [2] |
GtkWidget * | cp2k_thermo_box |
Initialization of the CP2K input assistant.
Definition in file cp2k_init.c.
#define NC2OP 20 |
Definition at line 212 of file cp2k_init.c.
void add_cp2k_pages | ( | ) |
add pages to the CP2 assistant
Definition at line 1190 of file cp2k_init.c.
G_MODULE_EXPORT void changed_cp2k_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change CP2K option
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 734 of file cp2k_init.c.
G_MODULE_EXPORT void changed_cp2k_option_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change a GtkComboBox while creating a CP2K input file
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 332 of file cp2k_init.c.
G_MODULE_EXPORT void cp2k_file_info | ( | GtkTextBuffer * | textbuf, |
gpointer | data ) |
update the C2PK information textview
textbuf | the GtkTextBuffer sending the signal |
data | the associated data pointer |
Definition at line 638 of file cp2k_init.c.
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extern |
CP2K assistant fixing fragment(s) - creating the dialog.
Definition at line 243 of file cp2k_mol.c.
void cp2k_option_box | ( | GtkWidget * | box, |
int | id ) |
create a CP2K option combo box
box | the box to insert the new widgets in |
id | the option id |
Definition at line 801 of file cp2k_init.c.
G_MODULE_EXPORT void cp2k_option_dialog | ( | GtkWidget * | but, |
gpointer | data ) |
CP2K option dialog - creating the dialog.
but | the GtkWidget sending the signal |
data | the associated data pointer |
Definition at line 468 of file cp2k_init.c.
GtkWidget * cp2k_section_box | ( | int | s | ) |
create the CP2K assistant section box
s | the section id |
Definition at line 822 of file cp2k_init.c.
gboolean cp2k_with_motion | ( | ) |
CP2K MD calculation ?
Definition at line 1169 of file cp2k_init.c.
gchar * cp_section_name | ( | int | p | ) |
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extern |
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.
GtkWidget * create_cp2k_spec_box | ( | int | spec | ) |
create a CP2K chemical species option combo box
spec | the chemical species |
Definition at line 680 of file cp2k_init.c.
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extern |
create thermostat atom(s) selection button
box | the GtkWidget sending the signal |
num | the number of atom(s) already selected |
id | 0 = ionic, 1 = fictitious electronic |
data | the associated data pointer |
Definition at line 1430 of file cpmd_nose.c.
GtkWidget * create_vdw_box | ( | int | id | ) |
create the VdW informaiton and option(s) widgets
id | the type of VdW interactions |
Definition at line 363 of file cp2k_init.c.
GtkWidget * file_info | ( | int | id | ) |
create the assistant page that present the input file(s) properties
id | the input file(s) type (0 = single, 1 = multiple) |
Definition at line 1023 of file cp2k_init.c.
int find_cp2k_sym | ( | ) |
find the CP2K symmetry parameter based on the cell properties
Definition at line 1236 of file cp2k_init.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.
GtkWidget * init_cp2k | ( | ) |
initialize the CP2K input creation assistant
Definition at line 1093 of file cp2k_init.c.
gchar * page_name_cp2k | ( | int | p | ) |
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extern |
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.
void print_start_buffer | ( | ) |
update of the GtkTextBuffer showing the CP2K input
Definition at line 245 of file cp2k_init.c.
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extern |
prepare preview section widgets
c | 0 = CPMD, 1 = CP2K |
s | section id |
l | spacing |
Definition at line 890 of file cpmd_init.c.
G_MODULE_EXPORT void select_input_type | ( | GtkToggleButton * | but, |
gpointer | data ) |
select the input file type
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 1008 of file cp2k_init.c.
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extern |
create the thermostat configuration widgets
Definition at line 1888 of file cpmd_nose.c.
G_MODULE_EXPORT void update_cp2k_check | ( | GtkToggleButton * | but, |
gpointer | data ) |
update some CP2K parameter toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 591 of file cp2k_init.c.
G_MODULE_EXPORT void update_cp2k_option | ( | GtkEntry * | res, |
gpointer | data ) |
update CP2K option entry callback
res | the GtkEntry the signal is coming from |
data | the associated data pointer |
Definition at line 266 of file cp2k_init.c.
G_MODULE_EXPORT void update_cp2k_option_check | ( | GtkToggleButton * | but, |
gpointer | data ) |
CP2K option toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 309 of file cp2k_init.c.
G_MODULE_EXPORT void update_cp2k_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update some CP2K parameters
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 551 of file cp2k_init.c.
GtkWidget * vbox_cp2k | ( | int | s | ) |
create the CP2K assistant page vertical box
s | the section id |
Definition at line 991 of file cp2k_init.c.
int checkb |
Definition at line 221 of file cp2k_init.c.
GtkWidget* checked_box[2] |
Definition at line 230 of file cp2k_init.c.
GtkWidget* cp2k_combo |
Definition at line 228 of file cp2k_init.c.
gchar* cp2k_default_keywords[11][11] |
Definition at line 101 of file cp2k_init.c.
int cp2k_default_num[12] = {7, 3, 3, 4, 3, 11, 8, 4, 10, 9, 4, 2} |
Definition at line 99 of file cp2k_init.c.
gchar* cp2k_default_text[11][11] |
Definition at line 117 of file cp2k_init.c.
GtkWidget* cp2k_label |
Definition at line 229 of file cp2k_init.c.
int cp2k_opts_type[4][NC2OP] |
Definition at line 215 of file cp2k_init.c.
GtkWidget* cp2k_spec_box[2] |
Definition at line 234 of file cp2k_init.c.
GtkWidget* cp2k_spec_combo |
Definition at line 235 of file cp2k_init.c.
GtkWidget* cp2k_thermo_box |
Definition at line 237 of file cp2k_init.c.
gchar* cp2k_unit[6] ={"s", "Ry", "fs", "K", "a.u.", "steps"} |
Definition at line 97 of file cp2k_init.c.
GtkWidget* cp2k_vdw_box[2] |
Definition at line 233 of file cp2k_init.c.
gchar* cp2k_vdw_keywords[2][3] = {{"DRSLL", "LMKLL", "RVV10"}, {"DFTD2", "DFTD3", "DFTD3(BJ)"}} |
Definition at line 115 of file cp2k_init.c.
gchar* cp2k_vdw_text[2][3] |
Definition at line 147 of file cp2k_init.c.
gchar* cpelemts[7] |
Definition at line 194 of file cp2k_init.c.
gchar* cpsect[4] |
Definition at line 202 of file cp2k_init.c.
double default_cp2k_extra[3][4] = {{0.0, 0.0, 0.0, 0.0}, {0.0, 0.0, 0.0, 0.0}, {-1.0, -1.0, 1.0, 0.0}} |
Definition at line 95 of file cp2k_init.c.
double default_cp2k_options[41] |
Definition at line 88 of file cp2k_init.c.
double default_vdw_cut[2] = {-2.00000000E+000, 1.05835442E+001} |
Definition at line 94 of file cp2k_init.c.
GtkWidget* filebut[2] |
Definition at line 226 of file cp2k_init.c.
GtkWidget* fileinf[2] |
Definition at line 227 of file cp2k_init.c.
gchar* global_opts[40] |
Definition at line 153 of file cp2k_init.c.
int idunit |
Definition at line 220 of file cp2k_init.c.
char* k_thermo[CP2NTHERM][4] |
Definition at line 207 of file cp2k_init.c.
GtkWidget* motion_box[2] |
Definition at line 232 of file cp2k_init.c.
int motionb |
Definition at line 223 of file cp2k_init.c.
GtkWidget* option_box[4] |
Definition at line 231 of file cp2k_init.c.
int optionb |
Definition at line 222 of file cp2k_init.c.
GtkWidget* print_box |
Definition at line 224 of file cp2k_init.c.
GtkWidget* spec_data_combo[2] |
Definition at line 236 of file cp2k_init.c.
cp2k* tmp_cp2k |
Definition at line 86 of file cp2k_init.c.
int var_by_cp2sections[4] = {8, 20, 3, 10} |
Definition at line 152 of file cp2k_init.c.
GtkWidget* vfbox[2] |
Definition at line 225 of file cp2k_init.c.