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"

Include dependency graph for dlp_control.c:

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 *	md_ensemble [DLP_ENS] = {"NVE", "NVT", "NPT", "NST"}
gchar *	md_thermo [DLP_ENS_TYPE]
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]
gchar *	extra_nvs [4] = {i18n("Standard"), i18n("Area"), i18n("Tension"), i18n("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] = {i18n("Target temperature:"), i18n("Verlet integrator:"), i18n("Number of steps:"), i18n("Time step δt:"), i18n("Target pressure:"), ""}
gchar *	md_extra [2][4]
gchar *	md_unit [6] = {"<b>K</b>", "", "", "<b>ps</b>", "<b>katms</b>", ""}
gchar *	extra_unit [4] = {i18n("<b>cycle(s)</b>"), "", i18n("<b>cycle(s)</b>"), ""}
gchar *	dt_data [3] = {i18n("Maximum time step:"), i18n("Maximum distance allowed:"), i18n("Minimum distance allowed:")}
gchar *	dt_unit [3] = {"<b>ps</b>", "<b>Å</b>", "<b>Å</b>"}
gchar *	md_combo [2][2] = {{i18n("Velocity"), i18n("Leapfrog")}, {i18n("Fixed"), i18n("Variable")}}
GtkWidget *	impact_but
gchar *	imp_dir [3] = {"x", "y", "z"}
GtkWidget *	equi_lab [6]
GtkWidget *	equi_entry [3]
GtkWidget *	equi_box [9]
gchar *	equi_info [8]
gchar *	equi_data [5] = {i18n("Every:"), "f<sub>max</sub>=", i18n("During:"), i18n("Minimize:"), i18n("Optimize")}
gchar *	equi_unit [3] = {i18n("<b>step(s)</b>"), "<b>k<sub><i>B</i></sub>T / Å</b>", i18n("<b>step(s)</b>")}
gchar *	equi_min [3] = {i18n("Force"), i18n("Energy"), i18n("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] = {i18n("Every:"), i18n("Every:"), " "}
GtkWidget *	ana_box [5]
gchar *	ana_info [5] ={i18n("All:"), i18n("Bonds:"), i18n("Angles:"), i18n("Dihedrals:"), i18n("Inversions:")}
gchar *	ana_param [3] ={i18n("Every:"), i18n("Num. δ"), i18n("Cutoff = ")}
GtkWidget *	time_box [2]
GtkWidget *	io_box [2]
GtkWidget *	io_pre
GtkWidget *	misc_box
gchar *	time_info [2] ={i18n("Set job time:"), i18n("Set job closure time:")}
gchar *	io_rw_m [4] = {"MPI I/O", "FORTRAN I/O", i18n("Traditional master I/O"), "netCDF I/O"}
gchar *	io_info [2] = {i18n("<b>General Input/Output (I/O) read interface:</b>"), i18n("<b>General Input/Output (I/O) write interface:</b>")}
gchar *	io_para [4] = {i18n("Reader count:"), i18n("Batch size:"), i18n("Buffer size:"), i18n("// error check")}
gchar *	io_pres [2] = {"Float - 32 bit", "Double - 64 bit"}
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]

Detailed Description

Functions to handle the creation of the DL-POLY CONTROL file.

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 dlp_control.c.

Macro Definition Documentation

◆ DLP_ENS

#define DLP_ENS 4

Definition at line 121 of file dlp_control.c.

◆ DLP_ENS_TYPE

#define DLP_ENS_TYPE 10

Definition at line 122 of file dlp_control.c.

Function Documentation

◆ adjust_precision()

G_MODULE_EXPORT void adjust_precision	(	GtkSpinButton *	res,
		gpointer	data )

CONTROL file update electrostatic interactions precision spin callback.

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 1958 of file dlp_control.c.

◆ check_ana()

G_MODULE_EXPORT void check_ana	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file change analysis parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1449 of file dlp_control.c.

◆ check_elec()

G_MODULE_EXPORT void check_elec	(	GtkToggleButton *	but,
		gpointer	data )

change CONTROL file electrostatics option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 2092 of file dlp_control.c.

◆ check_equi()

G_MODULE_EXPORT void check_equi	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file change equilibration parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 996 of file dlp_control.c.

◆ check_impact()

G_MODULE_EXPORT void check_impact	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file particle impact change parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 704 of file dlp_control.c.

◆ check_io()

G_MODULE_EXPORT void check_io	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file change I/O parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1643 of file dlp_control.c.

◆ check_met()

G_MODULE_EXPORT void check_met	(	GtkToggleButton *	but,
		gpointer	data )

change CONTROL file metal interactions toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 2305 of file dlp_control.c.

◆ check_nvs()

G_MODULE_EXPORT void check_nvs	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file thermostat change parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 246 of file dlp_control.c.

◆ check_out()

G_MODULE_EXPORT void check_out	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file change output information parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1182 of file dlp_control.c.

◆ check_semi()

G_MODULE_EXPORT void check_semi	(	GtkToggleButton *	but,
		gpointer	data )

CONTROL file thermostat change parameter toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 303 of file dlp_control.c.

◆ check_sys()

G_MODULE_EXPORT void check_sys	(	GtkToggleButton *	but,
		gpointer	data )

change CONTROL file system option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 2420 of file dlp_control.c.

◆ check_vdw()

G_MODULE_EXPORT void check_vdw	(	GtkToggleButton *	but,
		gpointer	data )

change CONTROL file VdW option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 2219 of file dlp_control.c.

◆ create_analyze_box()

GtkWidget * create_analyze_box ( )

CONTROL file create analysis parameter widgets.

Definition at line 1476 of file dlp_control.c.

◆ create_dump_box()

GtkWidget * create_dump_box ( )

CONTROL file create dump parameter widgets.

Definition at line 1281 of file dlp_control.c.

◆ create_elec_param_box()

GtkWidget * create_elec_param_box ( )

CONTROL file create electrostatic interactions parameter box.

Definition at line 1975 of file dlp_control.c.

◆ create_electro_box()

GtkWidget * create_electro_box ( )

CONTROL file create electrostatic interactions parameter vidgets.

Definition at line 2107 of file dlp_control.c.

◆ create_ensemble_box()

GtkWidget * create_ensemble_box ( )

CONTROL file create thermodynamic ensemble parameter widgets.

Definition at line 526 of file dlp_control.c.

◆ create_equi_box()

GtkWidget * create_equi_box ( )

CONTROL file create equilibration parameter widgets.

Definition at line 1012 of file dlp_control.c.

◆ create_io_box()

GtkWidget * create_io_box ( )

CONTROL file create I/O parameter vidgets.

Definition at line 1733 of file dlp_control.c.

◆ create_job_box()

GtkWidget * create_job_box ( )

CONTROL file create job parameter vidgets.

Definition at line 1704 of file dlp_control.c.

◆ create_md_box()

GtkWidget * create_md_box ( )

CONTROL file create molecular dynamics parameter widgets.

Definition at line 787 of file dlp_control.c.

◆ create_metal_box()

GtkWidget * create_metal_box ( )

create CONTROL file metal interaction widgets

Definition at line 2319 of file dlp_control.c.

◆ create_misc_box()

GtkWidget * create_misc_box ( )

CONTROL file create miscalleanous parameter vidgets.

Definition at line 1814 of file dlp_control.c.

◆ create_out_box()

GtkWidget * create_out_box ( )

CONTROL file create output information widgets.

Definition at line 1309 of file dlp_control.c.

◆ create_overall_box()

GtkWidget * create_overall_box ( )

CONTROL file create overall parameter widgets.

Definition at line 1340 of file dlp_control.c.

◆ create_restart_box()

GtkWidget * create_restart_box ( )

prepare the DL-POLY CONTROL file restart widgets

Definition at line 2502 of file dlp_control.c.

◆ create_sys_box()

GtkWidget * create_sys_box ( )

prepare the DL-POLY CONTROL file system options widgets

Definition at line 2440 of file dlp_control.c.

◆ create_thermo_box()

GtkWidget * create_thermo_box ( int ensemble )

CONTROL file create thermostat box parameters.

Parameters

ensemble the target thermodynamic ensemble

Definition at line 462 of file dlp_control.c.

◆ create_thermo_options()

GtkWidget * create_thermo_options	(	int	ensemble,
		int	thermo )

CONTROL file create thermostat option box.

Parameters

ensemble	the thermodynamic ensemble
thermo	the type of thermostat

Definition at line 320 of file dlp_control.c.

◆ create_traj_box()

GtkWidget * create_traj_box ( )

CONTROL file create MD trajectory parameter widgets.

Definition at line 1224 of file dlp_control.c.

◆ create_vdws_box()

GtkWidget * create_vdws_box ( )

CONTROL file create VdW parameter vidgets.

Definition at line 2235 of file dlp_control.c.

◆ init_color()

ColRGBA init_color	(	int	id,
		int	numid )

extern

initialize color based id number over total number of elements

Parameters

id	the id number
numid	the total number of elements

Definition at line 81 of file initcoord.c.

◆ print_ana()

gboolean print_ana ( )

extern

determine if the analysis information section is required

Definition at line 1682 of file dlp_print.c.

◆ set_ana_param()

G_MODULE_EXPORT void set_ana_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update analysis parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1410 of file dlp_control.c.

◆ set_elec_eval()

G_MODULE_EXPORT void set_elec_eval	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change electrostatics evaluation method.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 2064 of file dlp_control.c.

◆ set_elec_param()

G_MODULE_EXPORT void set_elec_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update electrostatic interactions parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1863 of file dlp_control.c.

◆ set_ensemble()

G_MODULE_EXPORT void set_ensemble	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change thermodynamic ensemble parameter.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 498 of file dlp_control.c.

◆ set_equi_combo()

G_MODULE_EXPORT void set_equi_combo	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change equilibration parameter.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 920 of file dlp_control.c.

◆ set_equi_param()

G_MODULE_EXPORT void set_equi_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update equilibration parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 942 of file dlp_control.c.

◆ set_io_method()

G_MODULE_EXPORT void set_io_method	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change I/O method.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1677 of file dlp_control.c.

◆ set_io_param()

G_MODULE_EXPORT void set_io_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update I/O parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1563 of file dlp_control.c.

◆ set_md_combo()

G_MODULE_EXPORT void set_md_combo	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change MD parameter.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 662 of file dlp_control.c.

◆ set_md_param()

G_MODULE_EXPORT void set_md_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update MD parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 598 of file dlp_control.c.

◆ set_order()

G_MODULE_EXPORT void set_order	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change thermostat order.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 189 of file dlp_control.c.

◆ set_out_param()

G_MODULE_EXPORT void set_out_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file update output information parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1134 of file dlp_control.c.

◆ set_print_level()

G_MODULE_EXPORT void set_print_level	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change print level.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1214 of file dlp_control.c.

◆ set_sys_param()

G_MODULE_EXPORT void set_sys_param	(	GtkEntry *	res,
		gpointer	data )

update CONTROL file system option parameter entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 2345 of file dlp_control.c.

◆ set_sys_restart()

G_MODULE_EXPORT void set_sys_restart	(	GtkComboBox *	box,
		gpointer	data )

change CONTROL file system option

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 2396 of file dlp_control.c.

◆ set_thermo_param()

G_MODULE_EXPORT void set_thermo_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file thermostat update parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 202 of file dlp_control.c.

◆ set_thermostat()

G_MODULE_EXPORT void set_thermostat	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change thermostat option.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 432 of file dlp_control.c.

◆ set_vdw_mix()

G_MODULE_EXPORT void set_vdw_mix	(	GtkComboBox *	box,
		gpointer	data )

CONTROL file change VdW mixing rule.

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 2195 of file dlp_control.c.

◆ set_vdw_param()

G_MODULE_EXPORT void set_vdw_param	(	GtkEntry *	res,
		gpointer	data )

CONTROL file udpate VdW parameter entry callback.

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 2167 of file dlp_control.c.

◆ show_advance_time_step()

G_MODULE_EXPORT void show_advance_time_step	(	GtkButton *	but,
		gpointer	data )

CONTROL file advanced time step - creating the dialog.

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 633 of file dlp_control.c.

◆ show_impact_dialog()

G_MODULE_EXPORT void show_impact_dialog	(	GtkButton *	but,
		gpointer	data )

CONTROL file particle impact - creating the dialog.

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 720 of file dlp_control.c.

◆ vbox_control()

GtkWidget * vbox_control ( int f )

crerate DL-POLY option widgets

Parameters

f	the page number in the CONTROL file section of the DL-POLY input file(s) creation assistant

Definition at line 2532 of file dlp_control.c.

Variable Documentation

◆ ana_box

GtkWidget* ana_box[5]

Definition at line 1398 of file dlp_control.c.

◆ ana_info

gchar* ana_info[5] ={i18n("All:"), i18n("Bonds:"), i18n("Angles:"), i18n("Dihedrals:"), i18n("Inversions:")}

Definition at line 1399 of file dlp_control.c.

◆ ana_param

gchar* ana_param[3] ={i18n("Every:"), i18n("Num. δ"), i18n("Cutoff = ")}

Definition at line 1400 of file dlp_control.c.

◆ bath_box

GtkWidget* bath_box

Definition at line 178 of file dlp_control.c.

◆ celemts

gchar* celemts[MAXDATC]

Initial value:

= {i18n("System information"),
             i18n("Calculation details"),
             i18n("Non-bonded interactions"),
             i18n("Equilibration"),
             i18n("Thermodynamics"),
             i18n("Molecular dynamics"),
             i18n("Output options"),
             i18n("Computational details")}

Definition at line 112 of file dlp_control.c.

◆ check_e

GtkWidget* check_e[2]

Definition at line 1553 of file dlp_control.c.

◆ check_nvs_butt

GtkWidget* check_nvs_butt[4]

Definition at line 169 of file dlp_control.c.

◆ dt_data

gchar* dt_data[3] = {i18n("Maximum time step:"), i18n("Maximum distance allowed:"), i18n("Minimum distance allowed:")}

Definition at line 586 of file dlp_control.c.

◆ dt_unit

gchar* dt_unit[3] = {"ps", "Å", "Å"}

Definition at line 587 of file dlp_control.c.

◆ e_vbox

GtkWidget* e_vbox

Definition at line 176 of file dlp_control.c.

◆ elec_box

GtkWidget* elec_box[4]

Definition at line 1846 of file dlp_control.c.

◆ ens_box

GtkWidget* ens_box

Definition at line 177 of file dlp_control.c.

◆ equi_box

GtkWidget* equi_box[9]

Definition at line 899 of file dlp_control.c.

◆ equi_data

gchar* equi_data[5] = {i18n("Every:"), "fmax=", i18n("During:"), i18n("Minimize:"), i18n("Optimize")}

Definition at line 904 of file dlp_control.c.

◆ equi_entry

GtkWidget* equi_entry[3]

Definition at line 898 of file dlp_control.c.

◆ equi_info

gchar* equi_info[8]

Initial value:

= {i18n("Equilibrate for the first:"), i18n("Scale temperature:"), i18n("Cap forces:"),
       i18n("Resample the momenta distribution:"), i18n("Minimize system configuration:"),
       i18n("Optimize system configuration from start:"), i18n("Perform zero temperature (10 K) optimization"), i18n("Include equilibration data in statistics")}

Definition at line 901 of file dlp_control.c.

◆ equi_lab

GtkWidget* equi_lab[6]

Definition at line 897 of file dlp_control.c.

◆ equi_lim

double equi_lim[2][3] = {{1.0, 0.0, 0.000001}, {1000.0, 0.01, 0.1}}

Definition at line 909 of file dlp_control.c.

◆ equi_min

gchar* equi_min[3] = {i18n("Force"), i18n("Energy"), i18n("Distance")}

Definition at line 906 of file dlp_control.c.

◆ equi_minu

gchar* equi_minu[3] = {"kBT / Å", "", "Å"}

Definition at line 907 of file dlp_control.c.

◆ equi_unit

gchar* equi_unit[3] = {i18n("step(s)"), "kBT / Å", i18n("step(s)")}

Definition at line 905 of file dlp_control.c.

◆ eval_m

gchar* eval_m[10]

Initial value:

= {i18n("Direct Coulomb sum"), i18n("Distance dependent dielectric Coulomb sum"),
        i18n("Ewald sum (auto)"), i18n("Ewald sum"),
        i18n("Reaction field electrostatics"), i18n("Reaction field with Fennel damping"),
        i18n("Reaction field with Fennel damping (auto)"),
        i18n("Force-shifted Coulomb sum"), i18n("Force-shifted Coulomb sum with Fennel damping"),
        i18n("Force-shifted Coulomb sum with Fennel damping (auto)")}

Definition at line 1848 of file dlp_control.c.

◆ eval_vdw

gchar* eval_vdw[6]

Initial value:

= {"Lorentz-Berthelot", "Fender-Halsey", "Hogervorst",

"Halgren HHG", "Tang-Toennies", i18n("Functional")}

Definition at line 2156 of file dlp_control.c.

◆ extra_lab

GtkWidget* extra_lab[4]

Definition at line 580 of file dlp_control.c.

◆ extra_nvs

gchar* extra_nvs[4] = {i18n("Standard"), i18n("Area"), i18n("Tension"), i18n("Orthorhombic")}

Definition at line 167 of file dlp_control.c.

◆ extra_unit

gchar* extra_unit[4] = {i18n("cycle(s)"), "", i18n("cycle(s)"), ""}

Definition at line 585 of file dlp_control.c.

◆ extra_vbox

GtkWidget* extra_vbox[2]

Definition at line 579 of file dlp_control.c.

◆ imp_dir

gchar* imp_dir[3] = {"x", "y", "z"}

Definition at line 683 of file dlp_control.c.

◆ impact_but

GtkWidget* impact_but

Definition at line 682 of file dlp_control.c.

◆ init_minop

float init_minop[3] ={50.0, 0.005, 0.005}

Definition at line 910 of file dlp_control.c.

◆ io_box

GtkWidget* io_box[2]

Definition at line 1544 of file dlp_control.c.

◆ io_hp

GtkWidget* io_hp[2][4]

Definition at line 1552 of file dlp_control.c.

◆ io_info

gchar* io_info[2] = {i18n("General Input/Output (I/O) read interface:"), i18n("General Input/Output (I/O) write interface:")}

Definition at line 1549 of file dlp_control.c.

◆ io_para

gchar* io_para[4] = {i18n("Reader count:"), i18n("Batch size:"), i18n("Buffer size:"), i18n("// error check")}

Definition at line 1550 of file dlp_control.c.

◆ io_pre

GtkWidget* io_pre

Definition at line 1545 of file dlp_control.c.

◆ io_pres

gchar* io_pres[2] = {"Float - 32 bit", "Double - 64 bit"}

Definition at line 1551 of file dlp_control.c.

◆ io_rw_m

gchar* io_rw_m[4] = {"MPI I/O", "FORTRAN I/O", i18n("Traditional master I/O"), "netCDF I/O"}

Definition at line 1548 of file dlp_control.c.

◆ md_combo

gchar* md_combo[2][2] = {{i18n("Velocity"), i18n("Leapfrog")}, {i18n("Fixed"), i18n("Variable")}}

Definition at line 588 of file dlp_control.c.

◆ md_data

gchar* md_data[6] = {i18n("Target temperature:"), i18n("Verlet integrator:"), i18n("Number of steps:"), i18n("Time step δt:"), i18n("Target pressure:"), ""}

Definition at line 581 of file dlp_control.c.

◆ md_ens_opt

int md_ens_opt[DLP_ENS][DLP_ENS_TYPE]

Initial value:

= {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                          {1, 2, 3, 2, 2, 3, 3, 0, 4, 4},
                          {0, 3, 0, 3, 3, 0, 0, 3, 0, 0},
                          {0, 3, 0, 3, 3, 0, 0, 3, 0, 0}}

Definition at line 136 of file dlp_control.c.

◆ md_ensemble

gchar* md_ensemble[DLP_ENS] = {"NVE", "NVT", "NPT", "NST"}

Definition at line 123 of file dlp_control.c.

◆ md_extra

gchar* md_extra[2][4]

Initial value:

= {{i18n("Shake iterations limit:"), i18n("Shake tolerance:"), "", ""},

{i18n("Rattle iterations limit:"), i18n("Rattle tolerance:"), i18n("FIQA iterations limit:"), i18n("FIQA quaternions tolerance:")}}

Definition at line 582 of file dlp_control.c.

◆ md_thermo

gchar* md_thermo[DLP_ENS_TYPE]

Initial value:

= {"Evans", 
                  "Langevin", 
                  "Andersen", 
                  "Berendsen", 
                  "Nosë-Hoover", 
                  i18n("Gentle Stochastic"), 
                  "DPD", 
                  "Martyna-Tuckerman-Klein", 
                  i18n("Two temperature model"), 
                  i18n("Inhomogeneous Langevin")}

Definition at line 124 of file dlp_control.c.

◆ md_unit

gchar* md_unit[6] = {"K", "", "", "ps", "katms", ""}

Definition at line 584 of file dlp_control.c.

◆ misc_box

GtkWidget* misc_box

Definition at line 1546 of file dlp_control.c.

◆ nvs_check

GtkWidget* nvs_check[2]

Definition at line 173 of file dlp_control.c.

◆ nvs_entry

GtkWidget* nvs_entry

Definition at line 171 of file dlp_control.c.

◆ nvs_label

GtkWidget* nvs_label

Definition at line 170 of file dlp_control.c.

◆ nvs_unit

GtkWidget* nvs_unit

Definition at line 172 of file dlp_control.c.

◆ o_ent_vbox

GtkWidget* o_ent_vbox

Definition at line 174 of file dlp_control.c.

◆ o_vbox

GtkWidget* o_vbox

Definition at line 175 of file dlp_control.c.

◆ opts_npt_nvs

gchar* opts_npt_nvs[2][3]

Initial value:

= {{i18n("Thermostat relaxation speed constant (friction):"), i18n("Barostat relaxation speed constant (friction):"), NULL},

{i18n("Thermostat relaxation time:"), i18n("Barostat relaxation time:"), i18n("Target surface tension:")}}

Definition at line 161 of file dlp_control.c.

◆ opts_nvt

gchar* opts_nvt[9][3]

Initial value:

={{NULL, NULL, NULL},
         {i18n("Relaxation speed constant (friction):"), NULL, NULL},
         {i18n("Relaxation time:"), i18n("Softness [0.0 - 1.0]:"), NULL},
         {i18n("Relaxation constant:"), NULL, NULL},
         {i18n("Relaxation constant:"), NULL, NULL},
         {i18n("Relaxation constant:"), i18n("Langevin friction:"), NULL},
         {i18n("Shardlow's splitting order:"), i18n("Global drag coefficient:"), NULL},
         {i18n("Relaxation constant:"), i18n("Enhancement of relaxation constant:"), i18n("Cut-off particle velocity for friction enhancement:")},
         {i18n("Relaxation constant:"), i18n("Enhancement of relaxation constant:"), i18n("Cut-off particle velocity for friction enhancement:")}}

Definition at line 141 of file dlp_control.c.

◆ out_data

gchar* out_data[3]

Initial value:

= {i18n("Print system data:"),
       i18n("Accumulate statistics data:"),
       i18n("Rolling average stack:")}

Definition at line 1298 of file dlp_control.c.

◆ out_entry

GtkWidget* out_entry[3]

Definition at line 1124 of file dlp_control.c.

◆ out_hbox

GtkWidget* out_hbox[11]

Definition at line 1123 of file dlp_control.c.

◆ out_info

gchar* out_info[3] = {i18n("Every:"), i18n("Every:"), " "}

Definition at line 1302 of file dlp_control.c.

◆ out_print

gchar* out_print[3]

Initial value:

={i18n("Radial distribution functions (RDFs):"),
      i18n("Velocity autocorrelation functions (VAFs):"),
      i18n("Z density profile:")}

Definition at line 1119 of file dlp_control.c.

◆ pres_spin

GtkWidget* pres_spin

Definition at line 1847 of file dlp_control.c.

◆ step_button

GtkWidget* step_button

Definition at line 578 of file dlp_control.c.

◆ sys_box

GtkWidget* sys_box[4]

Definition at line 2376 of file dlp_control.c.

◆ sys_opts

gchar* sys_opts[10]

Initial value:

= {i18n("Relative dielectric constant &#949;<sub>r</sub>"),
        i18n("Allowed local variation of system density:"),
        i18n("Ignore the particle indices in CONFIG file"),
        i18n("Ignore strict checks, hide warnings and assume safe simulation parameters"),
        i18n("Skip detailed topology reporting during read of FIELD file in output"),
        i18n("Ignore center of mass removal during the calculation"),
        i18n("Set tolerance for relaxed shell model:"),
        i18n("Set the subcelling threshold density of particles per link cell:"),
        i18n("Create an expanded version of the current model:"),
        i18n("Restart calculation:")}

Definition at line 2377 of file dlp_control.c.

◆ thermo_option_box

GtkWidget* thermo_option_box

Definition at line 179 of file dlp_control.c.

◆ time_box

GtkWidget* time_box[2]

Definition at line 1543 of file dlp_control.c.

◆ time_info

gchar* time_info[2] ={i18n("Set job time:"), i18n("Set job closure time:")}

Definition at line 1547 of file dlp_control.c.

◆ traj_data

gchar* traj_data[4]

Initial value:

= {i18n("Defects:"),
       i18n("Displacements:"),
       i18n("History:"),
       i18n("Atom's MSD:")}

Definition at line 1107 of file dlp_control.c.

◆ traj_info

gchar* traj_info[4][3]

Initial value:

= {{i18n("From step:"), i18n("Every:"), i18n("Site interstitial cutoff:")},
          {i18n("From step:"), i18n("Every:"), i18n("Qualifying cutoff:")},
          {i18n("From step:"), i18n("Every:"), i18n("Data level:")},
          {i18n("From step:"), i18n("Every:"), NULL}}

Definition at line 1112 of file dlp_control.c.

◆ traj_level

gchar* traj_level[3] ={"0", "1", "2"}

Definition at line 1117 of file dlp_control.c.

◆ unit_npt_nvs

gchar* unit_npt_nvs[2][3]

Initial value:

= {{"ps-1", "ps-1", NULL},

{"ps", "ps", "dyn cm-1"}}

Definition at line 164 of file dlp_control.c.

◆ unit_nvt

gchar* unit_nvt[9][3]

Initial value:

={{NULL, NULL, NULL},
         {"<b>ps<sup>-1</sup></b>", NULL, NULL},
         {"<b>ps</b>", NULL, NULL},
         {"<b>ps</b>", NULL, NULL},
         {"<b>ps</b>", NULL, NULL},
         {"<b>ps</b>", "<b>ps<sup>-1</sup></b>", NULL},
         {NULL, "<b>Dalton ps<sup>-1</sup></b>", NULL},
         {"<b>ps<sup>-1</sup></b>", "<b>ps<sup>-1</sup></b>", "<b>&#xC5; ps<sup>-1</sup></b>"},
         {"<b>ps<sup>-1</sup></b>", "<b>ps<sup>-1</sup></b>", "<b>&#xC5; ps<sup>-1</sup></b>"}}

Definition at line 151 of file dlp_control.c.

◆ vdw_box

GtkWidget* vdw_box[2]

Definition at line 2155 of file dlp_control.c.

Macros

Functions

Variables

Detailed Description

Macro Definition Documentation

◆ DLP_ENS

◆ DLP_ENS_TYPE

Function Documentation

◆ adjust_precision()

◆ check_ana()

◆ check_elec()

◆ check_equi()

◆ check_impact()

◆ check_io()

◆ check_met()

◆ check_nvs()

◆ check_out()

◆ check_semi()

◆ check_sys()

◆ check_vdw()

◆ create_analyze_box()

◆ create_dump_box()

◆ create_elec_param_box()

◆ create_electro_box()

◆ create_ensemble_box()

◆ create_equi_box()

◆ create_io_box()

◆ create_job_box()

◆ create_md_box()

◆ create_metal_box()

◆ create_misc_box()

◆ create_out_box()

◆ create_overall_box()

◆ create_restart_box()

◆ create_sys_box()

◆ create_thermo_box()

◆ create_thermo_options()

◆ create_traj_box()

◆ create_vdws_box()

◆ init_color()

◆ print_ana()

◆ set_ana_param()

◆ set_elec_eval()

◆ set_elec_param()

◆ set_ensemble()

◆ set_equi_combo()

◆ set_equi_param()

◆ set_io_method()

◆ set_io_param()

◆ set_md_combo()

◆ set_md_param()

◆ set_order()

◆ set_out_param()

◆ set_print_level()

◆ set_sys_param()

◆ set_sys_restart()

◆ set_thermo_param()

◆ set_thermostat()

◆ set_vdw_mix()

◆ set_vdw_param()

◆ show_advance_time_step()

◆ show_impact_dialog()

◆ vbox_control()

Variable Documentation

◆ ana_box

◆ ana_info

◆ ana_param

◆ bath_box

◆ celemts

◆ check_e

◆ check_nvs_butt

◆ dt_data

◆ dt_unit

◆ e_vbox

◆ elec_box

◆ ens_box

◆ equi_box

◆ equi_data

◆ equi_entry

◆ equi_info