Functions to handle the output of the DL-POLY FIELD file
Functions to handle the output of the DL-POLY CONTROL file
Functions to handle the output of the DL-POLY CONFIG file
Functions to fill the structural element(s) tree models in the assistant. More...

#include "dlp_field.h"
#include "interface.h"

Include dependency graph for dlp_print.c:

Go to the source code of this file.

Data Structures
struct	imp_inv

Typedefs
typedef struct imp_inv	imp_inv

Functions
gboolean	in_bond (int at, int bd[2])
	is atom at in bond bd

int	get_num_vdw_max ()
	Get the number of field shell interactions.

gchar *	get_body_element_name (field_nth_body *body, int aid, int nbd)
	get field body potential element name

void	print_field_prop (field_prop pro, int st, field_molecule mol)
	print force field property

void	print_field_struct (field_struct stru, field_molecule mol)
	print force field structural element

void	print_all_field_struct (field_molecule *mol, int str)
	print all field structural element(s)

gboolean	print_this_imp_inv (imp_inv *inv, int di, int a, int b, int c, int d)
	print this improper / inversion structure or not (already printed) ?

gboolean	member_of_atom (field_atom *fat, int id)
	is the id atom from the model in target field atom

void	print_dlp_improper_inversion (int di, GtkTextBuffer buf, field_struct dhii, int fi, GtkTreeStore store, GtkTreeIter iter)
	print / fill tree store with force field improper(s)/inversion(s) information

void	print_dlp_dihedral (int dih, GtkTextBuffer buf, field_struct dh, int fi, GtkTreeStore store, GtkTreeIter iter)
	print / fill tree store with force field dihedral(s) information

void	print_dlp_angle (int ai, GtkTextBuffer buf, field_struct an, int fi, GtkTreeStore store, GtkTreeIter iter)
	print / fill tree store with force field angle(s) information

void	print_dlp_bond (int bi, GtkTextBuffer buf, field_struct bd, int fi, GtkTreeStore store, GtkTreeIter iter)
	print / fill tree store with force field bond(s) information

void	print_dlp_rigid (GtkTextBuffer buf, field_rigid rig)
	print force field rigid

void	print_dlp_tet (GtkTextBuffer buf, field_tethered tet)
	print force field tethered potential

void	print_dlp_pmf (GtkTextBuffer buf, field_pmf pmf)
	print force field mean force potential

void	print_dlp_cons (GtkTextBuffer buf, field_constraint cons)
	print force field constraint

void	print_dlp_shell (GtkTextBuffer buf, field_molecule fmol, field_shell *shell)
	print force field core shell

void	print_dlp_atom (GtkTextBuffer *buf, int at, int numat)
	print force field atom

int	get_num_struct_to_print (field_molecule *fmol, int sid)
	find the number of structural element(s) to print

void	print_dlp_molecule (GtkTextBuffer buf, field_molecule fmol)
	print force field molecule

void	print_dlp_body (GtkTextBuffer buf, field_nth_body body)
	print force field non bonded potential

void	print_dlp_tersoff_cross (GtkTextBuffer buf, field_nth_body body_a, field_nth_body *body_b)
	print Tersoff potential cross term

void	print_dlp_tersoff (GtkTextBuffer buf, field_nth_body body)
	print force field Tersoff potential

void	print_dlp_field (GtkTextBuffer *buf)
	print DL-POLY classical force field

int	get_pbc ()
	get the PBC DL-POLY lattice type

void	print_dlp_config (GtkTextBuffer *buf)
	print DL-POLY CONFIG file

gboolean	print_ana ()
	determine if the analysis information section is required

void	print_int (GtkTextBuffer *buf, int data)
	print integer value

void	print_control_int (GtkTextBuffer buf, int data, gchar info_a, gchar info_b, gchar key)
	print CONTROL file print integer value

void	print_float (GtkTextBuffer *buf, double data)
	print float value

void	print_control_float (GtkTextBuffer buf, double data, gchar info_a, gchar info_b, gchar key)
	print CONTROL file print float value

void	print_sci (GtkTextBuffer *buf, double data)
	print float in scientific format

void	print_control_sci (GtkTextBuffer buf, double data, gchar info_a, gchar info_b, gchar key)
	print CONTROL file print float value in scientific format

void	print_string (GtkTextBuffer buf, gchar string)
	print string

void	print_control_string (GtkTextBuffer buf, gchar string, gchar info_a, gchar info_b, gchar *key)
	print CONTROL file print string

void	print_control_key (GtkTextBuffer buf, gchar info, gchar *key)
	print CONTROL file print key

void	print_dlp_control (GtkTextBuffer *buf)
	print DL-POLY CONTROL file

Variables
gchar *	ens_keyw [4] = {"nve", "nvt", "npt", "nst"}

gchar *	thermo_keyw [10] = {"evans", "lang", "ander", "ber", "hoover", "gst", "dpd", "mtk", "ttm", "inhomo"}

gchar *	pseudo_thermo [3] = {"langevin", "gauss", "direct"}

gchar *	area_keyw [5] ={"area", "tens", "tens", "orth", "orth"}

gchar *	md_keyw [4] ={"temp ", "steps ", "integrat ", "pres "}

gchar *	md_text [4] ={"# Target temperature in K\n", "# Number of MD steps\n", "# Integration time step in ps\n", "# Target presssure in k atms\n"}

gchar *	min_key [3] ={"force", "energy", "distance"}

gchar *	eval_m [10]

gchar *	eval_vdw [6]

gchar *	io_rw_m [4]

gchar *	io_pres [2]

gchar *	elec_key [10]

gchar *	vdw_key [6]

gchar *	sys_info [8]

gchar *	sys_key [8] ={NULL, NULL, NULL, NULL, "rlxtol ", "subcell ", "nfold ", "restart "}

gchar *	sys_string [8] ={"ind", "str", "top", "vom", NULL, NULL, NULL, NULL}

gchar *	rest_inf [3]

gchar *	rest_key [3] ={NULL, "noscale", "scale"}

gchar *	time_inf [2] ={"\n\n# Set job time to ", "\n\n# Set job closure time to "}

gchar *	time_key [2] ={"job time ", "close time "}

gchar *	io_inf [2] ={"\n# I/O read interface, with:\n", "\n# I/O write interface, with:\n"}

gchar *	io_key [2] ={"\nio read ", "\nio writ "}

gchar *	io_meth [4] ={"mpiio", "direct", "master", "netcdf"}

gchar *	io_pec [2] ={"off", "on"}

gchar *	io_typ [2] ={"sorted", "unsorted"}

Detailed Description

Functions to handle the output of the DL-POLY FIELD file
Functions to handle the output of the DL-POLY CONTROL file
Functions to handle the output of the DL-POLY CONFIG file
Functions to fill the structural element(s) tree models in the assistant.

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_print.c.

Typedef Documentation

◆ imp_inv

typedef struct imp_inv imp_inv

Definition at line 216 of file dlp_print.c.

Function Documentation

◆ get_body_element_name()

gchar * get_body_element_name	(	field_nth_body *	body,
		int	aid,
		int	nbd )

extern

get field body potential element name

Parameters

body	the field body potential
aid	the atom id, if any
nbd	the body potential id

Definition at line 1934 of file dlp_edit.c.

◆ get_num_struct_to_print()

int get_num_struct_to_print	(	field_molecule *	fmol,
		int	sid )

find the number of structural element(s) to print

Parameters

fmol	the target field molecule
sid	the type of structural element

Definition at line 1026 of file dlp_print.c.

◆ get_num_vdw_max()

int get_num_vdw_max ( )

extern

Get the number of field shell interactions.

Definition at line 2002 of file dlp_edit.c.

◆ get_pbc()

int get_pbc ( )

get the PBC DL-POLY lattice type

Definition at line 1536 of file dlp_print.c.

◆ in_bond()

gboolean in_bond	(	int	at,
		int	bd[2] )

extern

is atom at in bond bd

Parameters

at	the target atom id
bd	the bond atoms id

Definition at line 892 of file dlp_init.c.

◆ member_of_atom()

gboolean member_of_atom	(	field_atom *	fat,
		int	id )

is the id atom from the model in target field atom

Parameters

fat	the target field atom
id	the atom id in the model

Definition at line 277 of file dlp_print.c.

◆ print_all_field_struct()

void print_all_field_struct	(	field_molecule *	mol,
		int	str )

print all field structural element(s)

Parameters

mol	the target field molecule
str	the type of structural element

Definition at line 195 of file dlp_print.c.

◆ print_ana()

gboolean print_ana ( )

determine if the analysis information section is required

Definition at line 1674 of file dlp_print.c.

◆ print_control_float()

void print_control_float	(	GtkTextBuffer *	buf,
		double	data,
		gchar *	info_a,
		gchar *	info_b,
		gchar *	key )

print CONTROL file print float value

Parameters

buf	the GtkTextBuffer to print into
data	the float value to print
info_a	1st string to print
info_b	2nd string to print, if any
key	DL-POLY key

Definition at line 1790 of file dlp_print.c.

◆ print_control_int()

void print_control_int	(	GtkTextBuffer *	buf,
		int	data,
		gchar *	info_a,
		gchar *	info_b,
		gchar *	key )

print CONTROL file print integer value

Parameters

buf	the GtkTextBuffer to print into
data	the integer value to print
info_a	1st string to print
info_b	2nd string to print, if any
key	DL-POLY key

Definition at line 1752 of file dlp_print.c.

◆ print_control_key()

void print_control_key	(	GtkTextBuffer *	buf,
		gchar *	info,
		gchar *	key )

print CONTROL file print key

Parameters

buf	the GtkTextBuffer to print into
info	the information string, if any
key	DL-POLY key to print

Definition at line 1883 of file dlp_print.c.

◆ print_control_sci()

void print_control_sci	(	GtkTextBuffer *	buf,
		double	data,
		gchar *	info_a,
		gchar *	info_b,
		gchar *	key )

print CONTROL file print float value in scientific format

Parameters

buf	the GtkTextBuffer to print into
data	the float value to print
info_a	1st string to print
info_b	2nd string to print, if any
key	DL-POLY key

Definition at line 1828 of file dlp_print.c.

◆ print_control_string()

void print_control_string	(	GtkTextBuffer *	buf,
		gchar *	string,
		gchar *	info_a,
		gchar *	info_b,
		gchar *	key )

print CONTROL file print string

Parameters

buf	the GtkTextBuffer to print into
string	the string to print
info_a	1st string to print, if any
info_b	2nd string to print, if any
key	DL-POLY key

Definition at line 1865 of file dlp_print.c.

◆ print_dlp_angle()

void print_dlp_angle	(	int	ai,
		GtkTextBuffer *	buf,
		field_struct *	an,
		int	fi,
		GtkTreeStore *	store,
		GtkTreeIter *	iter )

print / fill tree store with force field angle(s) information

Parameters

ai	2 = angle(s), 3 = angular restraint(s)
buf	the GtkTextBuffer to print into, if input print
an	the field angle / angle restraint structural element(s) to print
fi	the target fragment id
store	the target GtkTreeStore to store, if assistant tab creation / refresh
iter	the target tree iter to store the data, if assistant tab creation / refresh

Definition at line 649 of file dlp_print.c.

◆ print_dlp_atom()

void print_dlp_atom	(	GtkTextBuffer *	buf,
		int	at,
		int	numat )

print force field atom

Parameters

buf	the GtkTextBuffer to print into
at	the list id in the target field atom
numat	the atom id in the fragment / molecule

Definition at line 1003 of file dlp_print.c.

◆ print_dlp_body()

void print_dlp_body	(	GtkTextBuffer *	buf,
		field_nth_body *	body )

print force field non bonded potential

Parameters

buf	the GtkTextBuffer to print into
body	the non bonded potential to print

Definition at line 1292 of file dlp_print.c.

◆ print_dlp_bond()

void print_dlp_bond	(	int	bi,
		GtkTextBuffer *	buf,
		field_struct *	bd,
		int	fi,
		GtkTreeStore *	store,
		GtkTreeIter *	iter )

print / fill tree store with force field bond(s) information

Parameters

bi	0 = bond(s), 1 = bond restraint(s)
buf	the GtkTextBuffer to print into, if input print
bd	the field bond / bond restraint structural element(s) to print
fi	the target fragment id
store	the target GtkTreeStore to store, if assistant tab creation / refresh
iter	the target tree iter to store the data, if assistant tab creation / refresh

Definition at line 774 of file dlp_print.c.

◆ print_dlp_config()

void print_dlp_config ( GtkTextBuffer * buf )

print DL-POLY CONFIG file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 1575 of file dlp_print.c.

◆ print_dlp_cons()

void print_dlp_cons	(	GtkTextBuffer *	buf,
		field_constraint *	cons )

print force field constraint

Parameters

buf	the GtkTextBuffer to print into
cons	the field constraint to print

Definition at line 969 of file dlp_print.c.

◆ print_dlp_control()

void print_dlp_control ( GtkTextBuffer * buf )

print DL-POLY CONTROL file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 1897 of file dlp_print.c.

◆ print_dlp_dihedral()

void print_dlp_dihedral	(	int	dih,
		GtkTextBuffer *	buf,
		field_struct *	dh,
		int	fi,
		GtkTreeStore *	store,
		GtkTreeIter *	iter )

print / fill tree store with force field dihedral(s) information

Parameters

dih	4 = dihderale(s), 5 = dihedral restraint(s)
buf	the GtkTextBuffer to print into, if input print
dh	the field dihedral / dihedral restraint structural element(s) to print
fi	the target fragment id
store	the target GtkTreeStore to store, if assistant tab creation / refresh
iter	the target tree iter to store the data, if assistant tab creation / refresh

Definition at line 499 of file dlp_print.c.

◆ print_dlp_field()

void print_dlp_field ( GtkTextBuffer * buf )

print DL-POLY classical force field

Parameters

buf	the GtkTextBuffer to print into

Definition at line 1401 of file dlp_print.c.

◆ print_dlp_improper_inversion()

void print_dlp_improper_inversion	(	int	di,
		GtkTextBuffer *	buf,
		field_struct *	dhii,
		int	fi,
		GtkTreeStore *	store,
		GtkTreeIter *	iter )

print / fill tree store with force field improper(s)/inversion(s) information

Parameters

di	6 = improper(s), 7 = inversion(s)
buf	the GtkTextBuffer to print into, if input print
dhii	the field improper / inversion structural element(s) to print
fi	the target fragment id
store	the target GtkTreeStore to store, if assistant tab creation / refresh
iter	the target tree iter to store the data, if assistant tab creation / refresh

Definition at line 299 of file dlp_print.c.

◆ print_dlp_molecule()

void print_dlp_molecule	(	GtkTextBuffer *	buf,
		field_molecule *	fmol )

print force field molecule

Parameters

buf	the GtkTextBuffer to print into
fmol	the field molecule to print

Definition at line 1058 of file dlp_print.c.

◆ print_dlp_pmf()

void print_dlp_pmf	(	GtkTextBuffer *	buf,
		field_pmf *	pmf )

print force field mean force potential

Parameters

buf	the GtkTextBuffer to print into
pmf	the field PMF to print

Definition at line 939 of file dlp_print.c.

◆ print_dlp_rigid()

void print_dlp_rigid	(	GtkTextBuffer *	buf,
		field_rigid *	rig )

print force field rigid

Parameters

buf	the GtkTextBuffer to print into
rig	the field rigid to print

Definition at line 877 of file dlp_print.c.

◆ print_dlp_shell()

void print_dlp_shell	(	GtkTextBuffer *	buf,
		field_molecule *	fmol,
		field_shell *	shell )

print force field core shell

Parameters

buf	the GtkTextBuffer to print into
fmol	the target field molecule
shell	the field shell to print

Definition at line 986 of file dlp_print.c.

◆ print_dlp_tersoff()

void print_dlp_tersoff	(	GtkTextBuffer *	buf,
		field_nth_body *	body )

print force field Tersoff potential

Parameters

buf	the GtkTextBuffer to print into
body	the non bonded (Tersoff potential) to print

Definition at line 1351 of file dlp_print.c.

◆ print_dlp_tersoff_cross()

void print_dlp_tersoff_cross	(	GtkTextBuffer *	buf,
		field_nth_body *	body_a,
		field_nth_body *	body_b )

print Tersoff potential cross term

Parameters

buf	the GtkTextBuffer to print into
body_a	1st non bonded potential
body_b	2nd non bonded potential

Definition at line 1326 of file dlp_print.c.

◆ print_dlp_tet()

void print_dlp_tet	(	GtkTextBuffer *	buf,
		field_tethered *	tet )

print force field tethered potential

Parameters

buf	the GtkTextBuffer to print into
tet	the field tethered potential to print

Definition at line 915 of file dlp_print.c.

◆ print_field_prop()

void print_field_prop	(	field_prop *	pro,
		int	st,
		field_molecule *	mol )

print force field property

Parameters

pro	the field property to print
st	the type of structural element
mol	the target field molecule

Definition at line 94 of file dlp_print.c.

◆ print_field_struct()

void print_field_struct	(	field_struct *	stru,
		field_molecule *	mol )

print force field structural element

Parameters

stru	the target field structural element
mol	the target field molecule

Definition at line 154 of file dlp_print.c.

◆ print_float()

void print_float	(	GtkTextBuffer *	buf,
		double	data )

print float value

Parameters

buf	the GtkTextBuffer to print into
data	the float value to print

Definition at line 1772 of file dlp_print.c.

◆ print_int()

void print_int	(	GtkTextBuffer *	buf,
		int	data )

print integer value

Parameters

buf	the GtkTextBuffer to print into
data	the integer value to print

Definition at line 1734 of file dlp_print.c.

◆ print_sci()

void print_sci	(	GtkTextBuffer *	buf,
		double	data )

print float in scientific format

Parameters

buf	the GtkTextBuffer to print into
data	the float value to print

Definition at line 1810 of file dlp_print.c.

◆ print_string()

void print_string	(	GtkTextBuffer *	buf,
		gchar *	string )

print string

Parameters

buf	the GtkTextBuffer to print into
string	the string to print

Definition at line 1848 of file dlp_print.c.

◆ print_this_imp_inv()

gboolean print_this_imp_inv	(	imp_inv *	inv,
		int	di,
		int	a,
		int	b,
		int	c,
		int	d )

print this improper / inversion structure or not (already printed) ?

Parameters

inv	the improper / inversion structure to check
di	6 = improper, 7 = inversion
a	1st atom id
b	2nd atom id
c	3rd atom id
d	4th atom id

Definition at line 239 of file dlp_print.c.

Variable Documentation

◆ area_keyw

gchar* area_keyw[5] ={"area", "tens", "tens", "orth", "orth"}

Definition at line 1663 of file dlp_print.c.

◆ elec_key

gchar* elec_key[10]

Initial value:

={"coul               ",
                      "distan             ",
                      "ewald precision    ",
                      "ewald              ",
                      "reaction           ",
                      "reaction damp      ",
                      "reaction precision ",
                      "shift              ",
                      "shift damp         ",
                      "shift precision    "}

Definition at line 1691 of file dlp_print.c.

◆ ens_keyw

gchar* ens_keyw[4] = {"nve", "nvt", "npt", "nst"}

Definition at line 1660 of file dlp_print.c.

◆ eval_m

gchar* eval_m[10]

extern

Definition at line 1868 of file dlp_control.c.

◆ eval_vdw

gchar* eval_vdw[6]

extern

Definition at line 2181 of file dlp_control.c.

◆ io_inf

gchar* io_inf[2] ={"\n# I/O read interface, with:\n", "\n# I/O write interface, with:\n"}

Definition at line 1720 of file dlp_print.c.

◆ io_key

gchar* io_key[2] ={"\nio read ", "\nio writ "}

Definition at line 1721 of file dlp_print.c.

◆ io_meth

gchar* io_meth[4] ={"mpiio", "direct", "master", "netcdf"}

Definition at line 1722 of file dlp_print.c.

◆ io_pec

gchar* io_pec[2] ={"off", "on"}

Definition at line 1723 of file dlp_print.c.

◆ io_pres

gchar* io_pres[2]

extern

Definition at line 1566 of file dlp_control.c.

◆ io_rw_m

gchar* io_rw_m[4]

extern

Definition at line 1563 of file dlp_control.c.

◆ io_typ

gchar* io_typ[2] ={"sorted", "unsorted"}

Definition at line 1724 of file dlp_print.c.

◆ md_keyw

gchar* md_keyw[4] ={"temp ", "steps ", "integrat ", "pres "}

Definition at line 1664 of file dlp_print.c.

◆ md_text

gchar* md_text[4] ={"# Target temperature in K\n", "# Number of MD steps\n", "# Integration time step in ps\n", "# Target presssure in k atms\n"}

Definition at line 1665 of file dlp_print.c.

◆ min_key

gchar* min_key[3] ={"force", "energy", "distance"}

Definition at line 1666 of file dlp_print.c.

◆ pseudo_thermo

gchar* pseudo_thermo[3] = {"langevin", "gauss", "direct"}

Definition at line 1662 of file dlp_print.c.

◆ rest_inf

gchar* rest_inf[3]

Initial value:

={"\n# Continue current simulation - require REVOLD file",
                     "\n# Start new simulation from older run without temperature reset",
                     "\n# Start new simulation from older run with temperature reset"}

Definition at line 1713 of file dlp_print.c.

◆ rest_key

gchar* rest_key[3] ={NULL, "noscale", "scale"}

Definition at line 1716 of file dlp_print.c.

◆ sys_info

gchar* sys_info[8]

Initial value:

={"\n# Ignore particle indices from CONFIG file and set indices by order of reading",
                     "\n# Ignore strict checks when reading CONFIG file, warning messages and assume safe simulation parameters",
                     "\n# Skip detailed topology reporting when reading FIELD file",
                     "\n# Ignore center of mass momentum removal during the simulation",
                     "\n# Tolerance for the relaxed shell model\n",
                     "\n# Subcelling threshold density of particle per link cell\n",
                     "\n# Create an expanded version of the current model\n",
                     "\n# Restart job from previous run: "}

Definition at line 1703 of file dlp_print.c.

◆ sys_key

gchar* sys_key[8] ={NULL, NULL, NULL, NULL, "rlxtol ", "subcell ", "nfold ", "restart "}

Definition at line 1711 of file dlp_print.c.

◆ sys_string

gchar* sys_string[8] ={"ind", "str", "top", "vom", NULL, NULL, NULL, NULL}

Definition at line 1712 of file dlp_print.c.

◆ thermo_keyw

gchar* thermo_keyw[10] = {"evans", "lang", "ander", "ber", "hoover", "gst", "dpd", "mtk", "ttm", "inhomo"}

Definition at line 1661 of file dlp_print.c.

◆ time_inf

gchar* time_inf[2] ={"\n\n# Set job time to ", "\n\n# Set job closure time to "}

Definition at line 1718 of file dlp_print.c.

◆ time_key

gchar* time_key[2] ={"job time ", "close time "}

Definition at line 1719 of file dlp_print.c.

◆ vdw_key

gchar* vdw_key[6]

Initial value:

={"lor ", "fend", "hoge",

"halg", "tang", "func"}

Definition at line 1701 of file dlp_print.c.

Data Structures

Typedefs

Functions

Variables

Detailed Description

Typedef Documentation

◆ imp_inv

Function Documentation

◆ get_body_element_name()

◆ get_num_struct_to_print()

◆ get_num_vdw_max()

◆ get_pbc()

◆ in_bond()

◆ member_of_atom()

◆ print_all_field_struct()

◆ print_ana()

◆ print_control_float()

◆ print_control_int()

◆ print_control_key()

◆ print_control_sci()

◆ print_control_string()

◆ print_dlp_angle()

◆ print_dlp_atom()

◆ print_dlp_body()

◆ print_dlp_bond()

◆ print_dlp_config()

◆ print_dlp_cons()

◆ print_dlp_control()

◆ print_dlp_dihedral()

◆ print_dlp_field()

◆ print_dlp_improper_inversion()

◆ print_dlp_molecule()

◆ print_dlp_pmf()

◆ print_dlp_rigid()

◆ print_dlp_shell()

◆ print_dlp_tersoff()

◆ print_dlp_tersoff_cross()

◆ print_dlp_tet()

◆ print_field_prop()

◆ print_field_struct()

◆ print_float()

◆ print_int()

◆ print_sci()

◆ print_string()

◆ print_this_imp_inv()

Variable Documentation

◆ area_keyw

◆ elec_key

◆ ens_keyw

◆ eval_m

◆ eval_vdw

◆ io_inf

◆ io_key

◆ io_meth

◆ io_pec

◆ io_pres

◆ io_rw_m

◆ io_typ

◆ md_keyw

◆ md_text

◆ min_key

◆ pseudo_thermo

◆ rest_inf

◆ rest_key

◆ sys_info

◆ sys_key

◆ sys_string

◆ thermo_keyw

◆ time_inf

◆ time_key

◆ vdw_key