atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to handle the creation of the DL-POLY CONTROL file. More...
#include "dlp_field.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "bind.h"
Go to the source code of this file.
Macros | |
#define | DLP_ENS 4 |
#define | DLP_ENS_TYPE 10 |
Functions | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
gboolean | print_ana () |
determine if the analysis information section is required | |
G_MODULE_EXPORT void | set_order (GtkComboBox *box, gpointer data) |
CONTROL file change thermostat order. | |
G_MODULE_EXPORT void | set_thermo_param (GtkEntry *res, gpointer data) |
CONTROL file thermostat update parameter entry callback. | |
G_MODULE_EXPORT void | check_nvs (GtkToggleButton *but, gpointer data) |
CONTROL file thermostat change parameter toggle callback GTK3. | |
G_MODULE_EXPORT void | check_semi (GtkToggleButton *but, gpointer data) |
CONTROL file thermostat change parameter toggle callback GTK3. | |
GtkWidget * | create_thermo_options (int ensemble, int thermo) |
CONTROL file create thermostat option box. | |
G_MODULE_EXPORT void | set_thermostat (GtkComboBox *box, gpointer data) |
CONTROL file change thermostat option. | |
GtkWidget * | create_thermo_box (int ensemble) |
CONTROL file create thermostat box parameters. | |
G_MODULE_EXPORT void | set_ensemble (GtkComboBox *box, gpointer data) |
CONTROL file change thermodynamic ensemble parameter. | |
GtkWidget * | create_ensemble_box () |
CONTROL file create thermodynamic ensemble parameter widgets. | |
G_MODULE_EXPORT void | set_md_param (GtkEntry *res, gpointer data) |
CONTROL file update MD parameter entry callback. | |
G_MODULE_EXPORT void | show_advance_time_step (GtkButton *but, gpointer data) |
CONTROL file advanced time step - creating the dialog. | |
G_MODULE_EXPORT void | set_md_combo (GtkComboBox *box, gpointer data) |
CONTROL file change MD parameter. | |
G_MODULE_EXPORT void | check_impact (GtkToggleButton *but, gpointer data) |
CONTROL file particle impact change parameter toggle callback GTK3. | |
G_MODULE_EXPORT void | show_impact_dialog (GtkButton *but, gpointer data) |
CONTROL file particle impact - creating the dialog. | |
GtkWidget * | create_md_box () |
CONTROL file create molecular dynamics parameter widgets. | |
G_MODULE_EXPORT void | set_equi_combo (GtkComboBox *box, gpointer data) |
CONTROL file change equilibration parameter. | |
G_MODULE_EXPORT void | set_equi_param (GtkEntry *res, gpointer data) |
CONTROL file update equilibration parameter entry callback. | |
G_MODULE_EXPORT void | check_equi (GtkToggleButton *but, gpointer data) |
CONTROL file change equilibration parameter toggle callback GTK3. | |
GtkWidget * | create_equi_box () |
CONTROL file create equilibration parameter widgets. | |
G_MODULE_EXPORT void | set_out_param (GtkEntry *res, gpointer data) |
CONTROL file update output information parameter entry callback. | |
G_MODULE_EXPORT void | check_out (GtkToggleButton *but, gpointer data) |
CONTROL file change output information parameter toggle callback GTK3. | |
G_MODULE_EXPORT void | set_print_level (GtkComboBox *box, gpointer data) |
CONTROL file change print level. | |
GtkWidget * | create_traj_box () |
CONTROL file create MD trajectory parameter widgets. | |
GtkWidget * | create_dump_box () |
CONTROL file create dump parameter widgets. | |
GtkWidget * | create_out_box () |
CONTROL file create output information widgets. | |
GtkWidget * | create_overall_box () |
CONTROL file create overall parameter widgets. | |
G_MODULE_EXPORT void | set_ana_param (GtkEntry *res, gpointer data) |
CONTROL file update analysis parameter entry callback. | |
G_MODULE_EXPORT void | check_ana (GtkToggleButton *but, gpointer data) |
CONTROL file change analysis parameter toggle callback GTK3. | |
GtkWidget * | create_analyze_box () |
CONTROL file create analysis parameter widgets. | |
G_MODULE_EXPORT void | set_io_param (GtkEntry *res, gpointer data) |
CONTROL file update I/O parameter entry callback. | |
G_MODULE_EXPORT void | check_io (GtkToggleButton *but, gpointer data) |
CONTROL file change I/O parameter toggle callback GTK3. | |
G_MODULE_EXPORT void | set_io_method (GtkComboBox *box, gpointer data) |
CONTROL file change I/O method. | |
GtkWidget * | create_job_box () |
CONTROL file create job parameter vidgets. | |
GtkWidget * | create_io_box () |
CONTROL file create I/O parameter vidgets. | |
GtkWidget * | create_misc_box () |
CONTROL file create miscalleanous parameter vidgets. | |
G_MODULE_EXPORT void | set_elec_param (GtkEntry *res, gpointer data) |
CONTROL file update electrostatic interactions parameter entry callback. | |
G_MODULE_EXPORT void | adjust_precision (GtkSpinButton *res, gpointer data) |
CONTROL file update electrostatic interactions precision spin callback. | |
GtkWidget * | create_elec_param_box () |
CONTROL file create electrostatic interactions parameter box. | |
G_MODULE_EXPORT void | set_elec_eval (GtkComboBox *box, gpointer data) |
CONTROL file change electrostatics evaluation method. | |
G_MODULE_EXPORT void | check_elec (GtkToggleButton *but, gpointer data) |
change CONTROL file electrostatics option toggle callback GTK3 | |
GtkWidget * | create_electro_box () |
CONTROL file create electrostatic interactions parameter vidgets. | |
G_MODULE_EXPORT void | set_vdw_param (GtkEntry *res, gpointer data) |
CONTROL file udpate VdW parameter entry callback. | |
G_MODULE_EXPORT void | set_vdw_mix (GtkComboBox *box, gpointer data) |
CONTROL file change VdW mixing rule. | |
G_MODULE_EXPORT void | check_vdw (GtkToggleButton *but, gpointer data) |
change CONTROL file VdW option toggle callback GTK3 | |
GtkWidget * | create_vdws_box () |
CONTROL file create VdW parameter vidgets. | |
G_MODULE_EXPORT void | check_met (GtkToggleButton *but, gpointer data) |
change CONTROL file metal interactions toggle callback GTK3 | |
GtkWidget * | create_metal_box () |
create CONTROL file metal interaction widgets | |
G_MODULE_EXPORT void | set_sys_param (GtkEntry *res, gpointer data) |
update CONTROL file system option parameter entry callback | |
G_MODULE_EXPORT void | set_sys_restart (GtkComboBox *box, gpointer data) |
change CONTROL file system option | |
G_MODULE_EXPORT void | check_sys (GtkToggleButton *but, gpointer data) |
change CONTROL file system option toggle callback GTK3 | |
GtkWidget * | create_sys_box () |
prepare the DL-POLY CONTROL file system options widgets | |
GtkWidget * | create_restart_box () |
prepare the DL-POLY CONTROL file restart widgets | |
GtkWidget * | vbox_control (int f) |
crerate DL-POLY option widgets | |
Variables | |
gchar * | celemts [MAXDATC] |
gchar * | celets [MAXDATC] |
gchar * | md_ensemble [DLP_ENS] = {"NVE", "NVT", "NPT", "NST"} |
gchar * | md_thermo [DLP_ENS_TYPE] = {"Evans", "Langevin", "Andersen", "Berendsen", "Nosë-Hoover", "Gentle Stochastic", "DPD", "Martyna-Tuckerman-Klein", "Two temperature model", "Inhomogeneous Langevin"} |
int | md_ens_opt [DLP_ENS][DLP_ENS_TYPE] |
gchar * | opts_nvt [9][3] |
gchar * | unit_nvt [9][3] |
gchar * | opts_npt_nvs [2][3] |
gchar * | unit_npt_nvs [2][3] = {{"<b>ps<sup>-1</sup></b>", "<b>ps<sup>-1</sup></b>", NULL}, {"<b>ps</b>", "<b>ps</b>", "<b>dyn cm<sup>-1</sup></b>"}} |
gchar * | extra_nvs [4] = {"Standard", "Area", "Tension", "Orthorhombic"} |
GtkWidget * | check_nvs_butt [4] |
GtkWidget * | nvs_label |
GtkWidget * | nvs_entry |
GtkWidget * | nvs_unit |
GtkWidget * | nvs_check [2] |
GtkWidget * | o_ent_vbox |
GtkWidget * | o_vbox |
GtkWidget * | e_vbox |
GtkWidget * | ens_box |
GtkWidget * | bath_box |
GtkWidget * | thermo_option_box |
GtkWidget * | step_button |
GtkWidget * | extra_vbox [2] |
GtkWidget * | extra_lab [4] |
gchar * | md_data [6] = {"Target temperature:", "Verlet integrator:", "Number of steps:", "Time step δt:", "Target pressure:", ""} |
gchar * | md_extra [2][4] |
gchar * | md_unit [6] = {"<b>K</b>", "", "", "<b>ps</b>", "<b>katms</b>", ""} |
gchar * | extra_unit [4] = {"<b>cycle(s)</b>", "", "<b>cycle(s)</b>", ""} |
gchar * | dt_data [3] = {"Maximum time step:", "Maximum distance allowed:", "Minimum distance allowed:"} |
gchar * | dt_unit [3] = {"<b>ps</b>", "<b>Å</b>", "<b>Å</b>"} |
gchar * | md_combo [2][2] = {{"Velocity", "Leapfrog"}, {"Fixed", "Variable"}} |
GtkWidget * | impact_but |
gchar * | imp_dir [3] = {"on x:", "on y:", "on z:"} |
GtkWidget * | equi_lab [6] |
GtkWidget * | equi_entry [3] |
GtkWidget * | equi_box [9] |
gchar * | equi_info [8] |
gchar * | equi_data [5] = {"Every:", "f<sub>max</sub>=", "During:", "Minimize:", "Optimize"} |
gchar * | equi_unit [3] = {"<b>step(s)</b>", "<b>k<sub><i>B</i></sub>T / Å</b>", "<b>step(s)</b>"} |
gchar * | equi_min [3] = {"Force", "Energy", "Distance"} |
gchar * | equi_minu [3] = {"<b>k<sub><i>B</i></sub>T / Å</b>", "", "<b>Å</b>"} |
double | equi_lim [2][3] = {{1.0, 0.0, 0.000001}, {1000.0, 0.01, 0.1}} |
float | init_minop [3] ={50.0, 0.005, 0.005} |
gchar * | traj_data [4] |
gchar * | traj_info [4][3] |
gchar * | traj_level [3] ={"0", "1", "2"} |
gchar * | out_print [3] |
GtkWidget * | out_hbox [11] |
GtkWidget * | out_entry [3] |
gchar * | out_data [3] |
gchar * | out_info [3] = {"Every:", "Every:", " "} |
GtkWidget * | ana_box [5] |
gchar * | ana_info [5] ={"All:", "Bonds:", "Angles:", "Dihedrals:", "Inversions:"} |
gchar * | ana_param [3] ={"Every:", "Num. δ", "Cutoff = "} |
GtkWidget * | time_box [2] |
GtkWidget * | io_box [2] |
GtkWidget * | io_pre |
GtkWidget * | misc_box |
gchar * | time_info [2] ={"Set job time:", "Set job closure time:"} |
gchar * | tps_info [2] ={"run time:", "closure time:"} |
gchar * | io_rw_m [4] = {"MPI I/O", "FORTRAN I/O", "Traditional master I/O", "netCDF I/O"} |
gchar * | io_info [2] = {"<b>General Input/Output (I/O) read interface:</b>", "<b>General Input/Output (I/O) write interface:</b>"} |
gchar * | io_para [4] = {"Reader count:", "Batch size:", "Buffer size:", "// error check"} |
gchar * | io_pres [2] = {"Float - 32 bit", "Double - 64 bit"} |
gchar * | io_type [2] = {"Sorted", "Unsorted"} |
GtkWidget * | io_hp [2][4] |
GtkWidget * | check_e [2] |
GtkWidget * | elec_box [4] |
GtkWidget * | pres_spin |
gchar * | eval_m [10] |
GtkWidget * | vdw_box [2] |
gchar * | eval_vdw [6] |
GtkWidget * | sys_box [4] |
gchar * | sys_opts [10] |
Functions to handle the creation of the DL-POLY CONTROL file.
Definition in file dlp_control.c.
#define DLP_ENS 4 |
Definition at line 130 of file dlp_control.c.
#define DLP_ENS_TYPE 10 |
Definition at line 131 of file dlp_control.c.
G_MODULE_EXPORT void adjust_precision | ( | GtkSpinButton * | res, |
gpointer | data ) |
CONTROL file update electrostatic interactions precision spin callback.
res | the GtkSpinButton sending the signal |
data | the associated data pointer |
Definition at line 1978 of file dlp_control.c.
G_MODULE_EXPORT void check_ana | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file change analysis parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 1458 of file dlp_control.c.
G_MODULE_EXPORT void check_elec | ( | GtkToggleButton * | but, |
gpointer | data ) |
change CONTROL file electrostatics option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 2112 of file dlp_control.c.
G_MODULE_EXPORT void check_equi | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file change equilibration parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 995 of file dlp_control.c.
G_MODULE_EXPORT void check_impact | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file particle impact change parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 703 of file dlp_control.c.
G_MODULE_EXPORT void check_io | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file change I/O parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 1659 of file dlp_control.c.
G_MODULE_EXPORT void check_met | ( | GtkToggleButton * | but, |
gpointer | data ) |
change CONTROL file metal interactions toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 2334 of file dlp_control.c.
G_MODULE_EXPORT void check_nvs | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file thermostat change parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 245 of file dlp_control.c.
G_MODULE_EXPORT void check_out | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file change output information parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 1186 of file dlp_control.c.
G_MODULE_EXPORT void check_semi | ( | GtkToggleButton * | but, |
gpointer | data ) |
CONTROL file thermostat change parameter toggle callback GTK3.
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 302 of file dlp_control.c.
G_MODULE_EXPORT void check_sys | ( | GtkToggleButton * | but, |
gpointer | data ) |
change CONTROL file system option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 2453 of file dlp_control.c.
G_MODULE_EXPORT void check_vdw | ( | GtkToggleButton * | but, |
gpointer | data ) |
change CONTROL file VdW option toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 2244 of file dlp_control.c.
GtkWidget * create_analyze_box | ( | ) |
CONTROL file create analysis parameter widgets.
Definition at line 1490 of file dlp_control.c.
GtkWidget * create_dump_box | ( | ) |
CONTROL file create dump parameter widgets.
Definition at line 1290 of file dlp_control.c.
GtkWidget * create_elec_param_box | ( | ) |
CONTROL file create electrostatic interactions parameter box.
Definition at line 1995 of file dlp_control.c.
GtkWidget * create_electro_box | ( | ) |
CONTROL file create electrostatic interactions parameter vidgets.
Definition at line 2132 of file dlp_control.c.
GtkWidget * create_ensemble_box | ( | ) |
CONTROL file create thermodynamic ensemble parameter widgets.
Definition at line 527 of file dlp_control.c.
GtkWidget * create_equi_box | ( | ) |
CONTROL file create equilibration parameter widgets.
Definition at line 1016 of file dlp_control.c.
GtkWidget * create_io_box | ( | ) |
CONTROL file create I/O parameter vidgets.
Definition at line 1754 of file dlp_control.c.
GtkWidget * create_job_box | ( | ) |
CONTROL file create job parameter vidgets.
Definition at line 1725 of file dlp_control.c.
GtkWidget * create_md_box | ( | ) |
CONTROL file create molecular dynamics parameter widgets.
Definition at line 789 of file dlp_control.c.
GtkWidget * create_metal_box | ( | ) |
create CONTROL file metal interaction widgets
Definition at line 2352 of file dlp_control.c.
GtkWidget * create_misc_box | ( | ) |
CONTROL file create miscalleanous parameter vidgets.
Definition at line 1834 of file dlp_control.c.
GtkWidget * create_out_box | ( | ) |
CONTROL file create output information widgets.
Definition at line 1318 of file dlp_control.c.
GtkWidget * create_overall_box | ( | ) |
CONTROL file create overall parameter widgets.
Definition at line 1349 of file dlp_control.c.
GtkWidget * create_restart_box | ( | ) |
prepare the DL-POLY CONTROL file restart widgets
Definition at line 2540 of file dlp_control.c.
GtkWidget * create_sys_box | ( | ) |
prepare the DL-POLY CONTROL file system options widgets
Definition at line 2478 of file dlp_control.c.
GtkWidget * create_thermo_box | ( | int | ensemble | ) |
CONTROL file create thermostat box parameters.
ensemble | the target thermodynamic ensemble |
Definition at line 466 of file dlp_control.c.
GtkWidget * create_thermo_options | ( | int | ensemble, |
int | thermo ) |
CONTROL file create thermostat option box.
ensemble | the thermodynamic ensemble |
thermo | the type of thermostat |
Definition at line 324 of file dlp_control.c.
GtkWidget * create_traj_box | ( | ) |
CONTROL file create MD trajectory parameter widgets.
Definition at line 1233 of file dlp_control.c.
GtkWidget * create_vdws_box | ( | ) |
CONTROL file create VdW parameter vidgets.
Definition at line 2264 of file dlp_control.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.
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extern |
determine if the analysis information section is required
Definition at line 1674 of file dlp_print.c.
G_MODULE_EXPORT void set_ana_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update analysis parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 1419 of file dlp_control.c.
G_MODULE_EXPORT void set_elec_eval | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change electrostatics evaluation method.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 2084 of file dlp_control.c.
G_MODULE_EXPORT void set_elec_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update electrostatic interactions parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 1883 of file dlp_control.c.
G_MODULE_EXPORT void set_ensemble | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change thermodynamic ensemble parameter.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 499 of file dlp_control.c.
G_MODULE_EXPORT void set_equi_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change equilibration parameter.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 919 of file dlp_control.c.
G_MODULE_EXPORT void set_equi_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update equilibration parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 941 of file dlp_control.c.
G_MODULE_EXPORT void set_io_method | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change I/O method.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1698 of file dlp_control.c.
G_MODULE_EXPORT void set_io_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update I/O parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 1579 of file dlp_control.c.
G_MODULE_EXPORT void set_md_combo | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change MD parameter.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 663 of file dlp_control.c.
G_MODULE_EXPORT void set_md_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update MD parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 599 of file dlp_control.c.
G_MODULE_EXPORT void set_order | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change thermostat order.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 188 of file dlp_control.c.
G_MODULE_EXPORT void set_out_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file update output information parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 1138 of file dlp_control.c.
G_MODULE_EXPORT void set_print_level | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change print level.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1223 of file dlp_control.c.
G_MODULE_EXPORT void set_sys_param | ( | GtkEntry * | res, |
gpointer | data ) |
update CONTROL file system option parameter entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 2378 of file dlp_control.c.
G_MODULE_EXPORT void set_sys_restart | ( | GtkComboBox * | box, |
gpointer | data ) |
change CONTROL file system option
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 2429 of file dlp_control.c.
G_MODULE_EXPORT void set_thermo_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file thermostat update parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 201 of file dlp_control.c.
G_MODULE_EXPORT void set_thermostat | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change thermostat option.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 436 of file dlp_control.c.
G_MODULE_EXPORT void set_vdw_mix | ( | GtkComboBox * | box, |
gpointer | data ) |
CONTROL file change VdW mixing rule.
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 2220 of file dlp_control.c.
G_MODULE_EXPORT void set_vdw_param | ( | GtkEntry * | res, |
gpointer | data ) |
CONTROL file udpate VdW parameter entry callback.
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 2192 of file dlp_control.c.
G_MODULE_EXPORT void show_advance_time_step | ( | GtkButton * | but, |
gpointer | data ) |
CONTROL file advanced time step - creating the dialog.
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 634 of file dlp_control.c.
G_MODULE_EXPORT void show_impact_dialog | ( | GtkButton * | but, |
gpointer | data ) |
CONTROL file particle impact - creating the dialog.
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 724 of file dlp_control.c.
GtkWidget * vbox_control | ( | int | f | ) |
crerate DL-POLY option widgets
f | the page number in the CONTROL file section of the DL-POLY input file(s) creation assistant |
Definition at line 2570 of file dlp_control.c.
GtkWidget* ana_box[5] |
Definition at line 1407 of file dlp_control.c.
gchar* ana_info[5] ={"All:", "Bonds:", "Angles:", "Dihedrals:", "Inversions:"} |
Definition at line 1408 of file dlp_control.c.
gchar* ana_param[3] ={"Every:", "Num. δ", "Cutoff = "} |
Definition at line 1409 of file dlp_control.c.
GtkWidget* bath_box |
Definition at line 177 of file dlp_control.c.
gchar* celemts[MAXDATC] |
Definition at line 112 of file dlp_control.c.
gchar* celets[MAXDATC] |
Definition at line 121 of file dlp_control.c.
GtkWidget* check_e[2] |
Definition at line 1569 of file dlp_control.c.
GtkWidget* check_nvs_butt[4] |
Definition at line 168 of file dlp_control.c.
gchar* dt_data[3] = {"Maximum time step:", "Maximum distance allowed:", "Minimum distance allowed:"} |
Definition at line 587 of file dlp_control.c.
Definition at line 588 of file dlp_control.c.
GtkWidget* e_vbox |
Definition at line 175 of file dlp_control.c.
GtkWidget* elec_box[4] |
Definition at line 1866 of file dlp_control.c.
GtkWidget* ens_box |
Definition at line 176 of file dlp_control.c.
GtkWidget* equi_box[9] |
Definition at line 898 of file dlp_control.c.
gchar* equi_data[5] = {"Every:", "f<sub>max</sub>=", "During:", "Minimize:", "Optimize"} |
Definition at line 903 of file dlp_control.c.
GtkWidget* equi_entry[3] |
Definition at line 897 of file dlp_control.c.
gchar* equi_info[8] |
Definition at line 900 of file dlp_control.c.
GtkWidget* equi_lab[6] |
Definition at line 896 of file dlp_control.c.
double equi_lim[2][3] = {{1.0, 0.0, 0.000001}, {1000.0, 0.01, 0.1}} |
Definition at line 908 of file dlp_control.c.
gchar* equi_min[3] = {"Force", "Energy", "Distance"} |
Definition at line 905 of file dlp_control.c.
Definition at line 906 of file dlp_control.c.
Definition at line 904 of file dlp_control.c.
gchar* eval_m[10] |
Definition at line 1868 of file dlp_control.c.
gchar* eval_vdw[6] |
Definition at line 2181 of file dlp_control.c.
GtkWidget* extra_lab[4] |
Definition at line 581 of file dlp_control.c.
gchar* extra_nvs[4] = {"Standard", "Area", "Tension", "Orthorhombic"} |
Definition at line 166 of file dlp_control.c.
Definition at line 586 of file dlp_control.c.
GtkWidget* extra_vbox[2] |
Definition at line 580 of file dlp_control.c.
gchar* imp_dir[3] = {"on x:", "on y:", "on z:"} |
Definition at line 682 of file dlp_control.c.
GtkWidget* impact_but |
Definition at line 681 of file dlp_control.c.
float init_minop[3] ={50.0, 0.005, 0.005} |
Definition at line 909 of file dlp_control.c.
GtkWidget* io_box[2] |
Definition at line 1558 of file dlp_control.c.
GtkWidget* io_hp[2][4] |
Definition at line 1568 of file dlp_control.c.
gchar* io_info[2] = {"<b>General Input/Output (I/O) read interface:</b>", "<b>General Input/Output (I/O) write interface:</b>"} |
Definition at line 1564 of file dlp_control.c.
gchar* io_para[4] = {"Reader count:", "Batch size:", "Buffer size:", "// error check"} |
Definition at line 1565 of file dlp_control.c.
GtkWidget* io_pre |
Definition at line 1559 of file dlp_control.c.
gchar* io_pres[2] = {"Float - 32 bit", "Double - 64 bit"} |
Definition at line 1566 of file dlp_control.c.
gchar* io_rw_m[4] = {"MPI I/O", "FORTRAN I/O", "Traditional master I/O", "netCDF I/O"} |
Definition at line 1563 of file dlp_control.c.
gchar* io_type[2] = {"Sorted", "Unsorted"} |
Definition at line 1567 of file dlp_control.c.
gchar* md_combo[2][2] = {{"Velocity", "Leapfrog"}, {"Fixed", "Variable"}} |
Definition at line 589 of file dlp_control.c.
gchar* md_data[6] = {"Target temperature:", "Verlet integrator:", "Number of steps:", "Time step δt:", "Target pressure:", ""} |
Definition at line 582 of file dlp_control.c.
int md_ens_opt[DLP_ENS][DLP_ENS_TYPE] |
Definition at line 136 of file dlp_control.c.
gchar* md_ensemble[DLP_ENS] = {"NVE", "NVT", "NPT", "NST"} |
Definition at line 132 of file dlp_control.c.
gchar* md_extra[2][4] |
Definition at line 583 of file dlp_control.c.
gchar* md_thermo[DLP_ENS_TYPE] = {"Evans", "Langevin", "Andersen", "Berendsen", "Nosë-Hoover", "Gentle Stochastic", "DPD", "Martyna-Tuckerman-Klein", "Two temperature model", "Inhomogeneous Langevin"} |
Definition at line 133 of file dlp_control.c.
Definition at line 585 of file dlp_control.c.
GtkWidget* misc_box |
Definition at line 1560 of file dlp_control.c.
GtkWidget* nvs_check[2] |
Definition at line 172 of file dlp_control.c.
GtkWidget* nvs_entry |
Definition at line 170 of file dlp_control.c.
GtkWidget* nvs_label |
Definition at line 169 of file dlp_control.c.
GtkWidget* nvs_unit |
Definition at line 171 of file dlp_control.c.
GtkWidget* o_ent_vbox |
Definition at line 173 of file dlp_control.c.
GtkWidget* o_vbox |
Definition at line 174 of file dlp_control.c.
gchar* opts_npt_nvs[2][3] |
Definition at line 161 of file dlp_control.c.
gchar* opts_nvt[9][3] |
Definition at line 141 of file dlp_control.c.
gchar* out_data[3] |
Definition at line 1307 of file dlp_control.c.
GtkWidget* out_entry[3] |
Definition at line 1128 of file dlp_control.c.
GtkWidget* out_hbox[11] |
Definition at line 1127 of file dlp_control.c.
gchar* out_info[3] = {"Every:", "Every:", " "} |
Definition at line 1311 of file dlp_control.c.
gchar* out_print[3] |
Definition at line 1123 of file dlp_control.c.
GtkWidget* pres_spin |
Definition at line 1867 of file dlp_control.c.
GtkWidget* step_button |
Definition at line 579 of file dlp_control.c.
GtkWidget* sys_box[4] |
Definition at line 2409 of file dlp_control.c.
gchar* sys_opts[10] |
Definition at line 2410 of file dlp_control.c.
GtkWidget* thermo_option_box |
Definition at line 178 of file dlp_control.c.
GtkWidget* time_box[2] |
Definition at line 1557 of file dlp_control.c.
gchar* time_info[2] ={"Set job time:", "Set job closure time:"} |
Definition at line 1561 of file dlp_control.c.
gchar* tps_info[2] ={"run time:", "closure time:"} |
Definition at line 1562 of file dlp_control.c.
gchar* traj_data[4] |
Definition at line 1111 of file dlp_control.c.
gchar* traj_info[4][3] |
Definition at line 1116 of file dlp_control.c.
gchar* traj_level[3] ={"0", "1", "2"} |
Definition at line 1121 of file dlp_control.c.
gchar* unit_npt_nvs[2][3] = {{"<b>ps<sup>-1</sup></b>", "<b>ps<sup>-1</sup></b>", NULL}, {"<b>ps</b>", "<b>ps</b>", "<b>dyn cm<sup>-1</sup></b>"}} |
Definition at line 164 of file dlp_control.c.
gchar* unit_nvt[9][3] |
Definition at line 151 of file dlp_control.c.
GtkWidget* vdw_box[2] |
Definition at line 2180 of file dlp_control.c.