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:

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]

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 130 of file dlp_control.c.

◆ DLP_ENS_TYPE

#define DLP_ENS_TYPE 10

Definition at line 131 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 1978 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 1458 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 2112 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 995 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 703 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 1659 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 2334 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 245 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 1186 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 302 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 2453 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 2244 of file dlp_control.c.

◆ create_analyze_box()

GtkWidget * create_analyze_box ( )

CONTROL file create analysis parameter widgets.

Definition at line 1490 of file dlp_control.c.

◆ create_dump_box()

GtkWidget * create_dump_box ( )

CONTROL file create dump parameter widgets.

Definition at line 1290 of file dlp_control.c.

◆ create_elec_param_box()

GtkWidget * create_elec_param_box ( )

CONTROL file create electrostatic interactions parameter box.

Definition at line 1995 of file dlp_control.c.

◆ create_electro_box()

GtkWidget * create_electro_box ( )

CONTROL file create electrostatic interactions parameter vidgets.

Definition at line 2132 of file dlp_control.c.

◆ create_ensemble_box()

GtkWidget * create_ensemble_box ( )

CONTROL file create thermodynamic ensemble parameter widgets.

Definition at line 527 of file dlp_control.c.

◆ create_equi_box()

GtkWidget * create_equi_box ( )

CONTROL file create equilibration parameter widgets.

Definition at line 1016 of file dlp_control.c.

◆ create_io_box()

GtkWidget * create_io_box ( )

CONTROL file create I/O parameter vidgets.

Definition at line 1754 of file dlp_control.c.

◆ create_job_box()

GtkWidget * create_job_box ( )

CONTROL file create job parameter vidgets.

Definition at line 1725 of file dlp_control.c.

◆ create_md_box()

GtkWidget * create_md_box ( )

CONTROL file create molecular dynamics parameter widgets.

Definition at line 789 of file dlp_control.c.

◆ create_metal_box()

GtkWidget * create_metal_box ( )

create CONTROL file metal interaction widgets

Definition at line 2352 of file dlp_control.c.

◆ create_misc_box()

GtkWidget * create_misc_box ( )

CONTROL file create miscalleanous parameter vidgets.

Definition at line 1834 of file dlp_control.c.

◆ create_out_box()

GtkWidget * create_out_box ( )

CONTROL file create output information widgets.

Definition at line 1318 of file dlp_control.c.

◆ create_overall_box()

GtkWidget * create_overall_box ( )

CONTROL file create overall parameter widgets.

Definition at line 1349 of file dlp_control.c.

◆ create_restart_box()

GtkWidget * create_restart_box ( )

prepare the DL-POLY CONTROL file restart widgets

Definition at line 2540 of file dlp_control.c.

◆ create_sys_box()

GtkWidget * create_sys_box ( )

prepare the DL-POLY CONTROL file system options widgets

Definition at line 2478 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 466 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 324 of file dlp_control.c.

◆ create_traj_box()

GtkWidget * create_traj_box ( )

CONTROL file create MD trajectory parameter widgets.

Definition at line 1233 of file dlp_control.c.

◆ create_vdws_box()

GtkWidget * create_vdws_box ( )

CONTROL file create VdW parameter vidgets.

Definition at line 2264 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 1674 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 1419 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 2084 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 1883 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 499 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 919 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 941 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 1698 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 1579 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 663 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 599 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 188 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 1138 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 1223 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 2378 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 2429 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 201 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 436 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 2220 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 2192 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 634 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 724 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 2570 of file dlp_control.c.

Variable Documentation

◆ ana_box

GtkWidget* ana_box[5]

Definition at line 1407 of file dlp_control.c.

◆ ana_info

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

Definition at line 1408 of file dlp_control.c.

◆ ana_param

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

Definition at line 1409 of file dlp_control.c.

◆ bath_box

GtkWidget* bath_box

Definition at line 177 of file dlp_control.c.

◆ celemts

gchar* celemts[MAXDATC]

Initial value:

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

Definition at line 112 of file dlp_control.c.

◆ celets

gchar* celets[MAXDATC]

Initial value:

= {"system information",
                           "calculation details",
                           "non-bonded interactions",
                           "equilibration",
                           "thermodynamics",
                           "molecular dynamics",
                           "output options",
                           "computational details"}

Definition at line 121 of file dlp_control.c.

◆ check_e

GtkWidget* check_e[2]

Definition at line 1569 of file dlp_control.c.

◆ check_nvs_butt

GtkWidget* check_nvs_butt[4]

Definition at line 168 of file dlp_control.c.

◆ dt_data

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

Definition at line 587 of file dlp_control.c.

◆ dt_unit

gchar* dt_unit[3] = {"ps", "Å", "Å"}

Definition at line 588 of file dlp_control.c.

◆ e_vbox

GtkWidget* e_vbox

Definition at line 175 of file dlp_control.c.

◆ elec_box

GtkWidget* elec_box[4]

Definition at line 1866 of file dlp_control.c.

◆ ens_box

GtkWidget* ens_box

Definition at line 176 of file dlp_control.c.

◆ equi_box

GtkWidget* equi_box[9]

Definition at line 898 of file dlp_control.c.

◆ equi_data

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

Definition at line 903 of file dlp_control.c.

◆ equi_entry

GtkWidget* equi_entry[3]

Definition at line 897 of file dlp_control.c.

◆ equi_info

gchar* equi_info[8]

Initial value:

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

Definition at line 900 of file dlp_control.c.

◆ equi_lab

GtkWidget* equi_lab[6]

Definition at line 896 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 908 of file dlp_control.c.

◆ equi_min

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

Definition at line 905 of file dlp_control.c.

◆ equi_minu

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

Definition at line 906 of file dlp_control.c.

◆ equi_unit

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

Definition at line 904 of file dlp_control.c.

◆ eval_m

gchar* eval_m[10]

Initial value:

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

Definition at line 1868 of file dlp_control.c.

◆ eval_vdw

gchar* eval_vdw[6]

Initial value:

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

"Halgren HHG", "Tang-Toennies", "Functional"}

Definition at line 2181 of file dlp_control.c.

◆ extra_lab

GtkWidget* extra_lab[4]

Definition at line 581 of file dlp_control.c.

◆ extra_nvs

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

Definition at line 166 of file dlp_control.c.

◆ extra_unit

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

Definition at line 586 of file dlp_control.c.

◆ extra_vbox

GtkWidget* extra_vbox[2]

Definition at line 580 of file dlp_control.c.

◆ imp_dir

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

Definition at line 682 of file dlp_control.c.

◆ impact_but

GtkWidget* impact_but

Definition at line 681 of file dlp_control.c.

◆ init_minop

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

Definition at line 909 of file dlp_control.c.

◆ io_box

GtkWidget* io_box[2]

Definition at line 1558 of file dlp_control.c.

◆ io_hp

GtkWidget* io_hp[2][4]

Definition at line 1568 of file dlp_control.c.

◆ io_info

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

Definition at line 1564 of file dlp_control.c.

◆ io_para

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

Definition at line 1565 of file dlp_control.c.

◆ io_pre

GtkWidget* io_pre

Definition at line 1559 of file dlp_control.c.

◆ io_pres

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

Definition at line 1566 of file dlp_control.c.

◆ io_rw_m

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.

◆ io_type

gchar* io_type[2] = {"Sorted", "Unsorted"}

Definition at line 1567 of file dlp_control.c.

◆ md_combo

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

Definition at line 589 of file dlp_control.c.

◆ md_data

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.

◆ 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 132 of file dlp_control.c.

◆ md_extra

gchar* md_extra[2][4]

Initial value:

= {{"Shake iterations limit:", "Shake tolerance:", "", ""},

{"Rattle iterations limit:", "Rattle tolerance:", "FIQA iterations limit:", "FIQA quaternions tolerance:"}}

Definition at line 583 of file dlp_control.c.

◆ md_thermo

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.

◆ md_unit

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

Definition at line 585 of file dlp_control.c.

◆ misc_box

GtkWidget* misc_box

Definition at line 1560 of file dlp_control.c.

◆ nvs_check

GtkWidget* nvs_check[2]

Definition at line 172 of file dlp_control.c.

◆ nvs_entry

GtkWidget* nvs_entry

Definition at line 170 of file dlp_control.c.

◆ nvs_label

GtkWidget* nvs_label

Definition at line 169 of file dlp_control.c.

◆ nvs_unit

GtkWidget* nvs_unit

Definition at line 171 of file dlp_control.c.

◆ o_ent_vbox

GtkWidget* o_ent_vbox

Definition at line 173 of file dlp_control.c.

◆ o_vbox

GtkWidget* o_vbox

Definition at line 174 of file dlp_control.c.

◆ opts_npt_nvs

gchar* opts_npt_nvs[2][3]

Initial value:

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

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

Definition at line 161 of file dlp_control.c.

◆ opts_nvt

gchar* opts_nvt[9][3]

Initial value:

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

Definition at line 141 of file dlp_control.c.

◆ out_data

gchar* out_data[3]

Initial value:

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

Definition at line 1307 of file dlp_control.c.

◆ out_entry

GtkWidget* out_entry[3]

Definition at line 1128 of file dlp_control.c.

◆ out_hbox

GtkWidget* out_hbox[11]

Definition at line 1127 of file dlp_control.c.

◆ out_info

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

Definition at line 1311 of file dlp_control.c.

◆ out_print

gchar* out_print[3]

Initial value:

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

Definition at line 1123 of file dlp_control.c.

◆ pres_spin

GtkWidget* pres_spin

Definition at line 1867 of file dlp_control.c.

◆ step_button

GtkWidget* step_button

Definition at line 579 of file dlp_control.c.

◆ sys_box

GtkWidget* sys_box[4]

Definition at line 2409 of file dlp_control.c.

◆ sys_opts

gchar* sys_opts[10]

Initial value:

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

Definition at line 2410 of file dlp_control.c.

◆ thermo_option_box

GtkWidget* thermo_option_box

Definition at line 178 of file dlp_control.c.

◆ time_box

GtkWidget* time_box[2]

Definition at line 1557 of file dlp_control.c.

◆ time_info

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

Definition at line 1561 of file dlp_control.c.

◆ tps_info

gchar* tps_info[2] ={"run time:", "closure time:"}

Definition at line 1562 of file dlp_control.c.

◆ traj_data

gchar* traj_data[4]

Initial value:

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

Definition at line 1111 of file dlp_control.c.

◆ traj_info

gchar* traj_info[4][3]

Initial value:

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

Definition at line 1116 of file dlp_control.c.

◆ traj_level

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

Definition at line 1121 of file dlp_control.c.

◆ unit_npt_nvs

gchar* unit_npt_nvs[2][3] = {{"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 2180 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

◆ celets

◆ check_e

◆ check_nvs_butt

◆ dt_data

◆ dt_unit

◆ e_vbox

◆ elec_box

◆ ens_box

◆ equi_box

◆ equi_data

◆ equi_entry