Variable declarations for the creation of the DL_POLY input file(s) More...

#include "global.h"

Include dependency graph for dlp_field.h:

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Data Structures
struct	field_prop

struct	field_atom

struct	field_shell

struct	field_constraint

struct	field_pmf

struct	field_rigid

struct	field_tethered

struct	field_struct

struct	field_nth_body

struct	field_external

struct	field_neighbor

struct	field_molecule

struct	field_object_match

struct	field_data

Macros
#define	N_FIELDS 21

#define	DL_ENERGY 5

#define	DL_BONDS 11

#define	DL_ANGLES 15

#define	DL_DIHEDRAL 8

#define	DL_INVERS 6

#define	DL_TETH 3

#define	DL_VDW 21

#define	DL_METALS 9

#define	DL_TERSOFFS 2

#define	DL_THREEBODY 6

#define	DL_FOURBODY 3

#define	DL_EXTERNAL 13

#define	LA_ENERGY 1

#define	LA_BONDS 16

#define	LA_ANGLES 19

#define	LA_DIHEDRAL 14

#define	LA_INVERS 11

#define	LA_TETH 0

#define	LA_VDW 0

#define	LA_METALS 0

#define	LA_TERSOFFS 0

#define	LA_THREEBODY 0

#define	LA_FOURBODY 0

#define	LA_EXTERNAL 0

#define	FTETH max(DL_TETH,LA_TETH)

#define	FBONDS max(DL_BONDS,LA_BONDS)

#define	FANGLES max(DL_ANGLES,LA_ANGLES)

#define	FDIHEDRAL max(DL_DIHEDRAL,LA_DIHEDRAL)

#define	FINVERS max(DL_INVERS,LA_INVERS)

#define	FVDW max(DL_VDW,LA_VDW)

#define	FMETALS max(DL_METALS,LA_METALS)

#define	FTERSOFFS max(DL_TERSOFFS,LA_TERSOFFS)

#define	FTHREEBODY max(DL_THREEBODY,LA_THREEBODY)

#define	FFOURBODY max(DL_FOURBODY,LA_FOURBODY)

#define	FEXTERNAL max(DL_EXTERNAL,LA_EXTERNAL)

#define	DL_BONDS_P 4

#define	DL_ANGLES_P 6

#define	DL_DIHEDRAL_P 5

#define	DL_INVERS_P 3

#define	DL_TETH_P 3

#define	DL_VDW_P 7

#define	DL_METALS_P 9

#define	DL_TERSOFFS_P 16

#define	DL_THREEBODY_P 5

#define	DL_FOURBODY_P 3

#define	DL_EXTERNAL_P 6

#define	LA_BONDS_P 5

#define	LA_ANGLES_P 6

#define	LA_DIHEDRAL_P 11

#define	LA_INVERS_P 5

#define	LA_TETH_P 0

#define	LA_VDW_P 0

#define	LA_METALS_P 0

#define	LA_TERSOFFS_P 0

#define	LA_THREEBODY_P 0

#define	LA_FOURBODY_P 0

#define	LA_EXTERNAL_P 0

#define	FTETH_P max(DL_TETH_P,LA_TETH_P)

#define	FBONDS_P max(DL_BONDS_P,LA_BONDS_P)

#define	FANGLES_P max(DL_ANGLES_P,LA_ANGLES_P)

#define	FDIHEDRAL_P max(DL_DIHEDRAL_P,LA_DIHEDRAL_P)

#define	FINVERS_P max(DL_INVERS_P,LA_INVERS_P)

#define	FVDW_P max(DL_VDW_P,LA_VDW_P)

#define	FMETALS_P max(DL_METALS_P,LA_METALS_P)

#define	FTERSOFFS_P max(DL_TERSOFFS_P,LA_TERSOFFS_P)

#define	FTHREEBODY_P max(DL_THREEBODY_P,LA_THREEBODY_P)

#define	FFOURBODY_P max(DL_FOURBODY_P,LA_FOURBODY_P)

#define	FEXTERNAL_P max(DL_EXTERNAL_P,LA_EXTERNAL_P)

#define	MOLIMIT 15

#define	SEXTERN 20

#define	AMBER94 0

#define	AMBER96 1

#define	AMBER98 2

#define	AMBER99 3

#define	CHARMM22P 4

#define	CHARMM22M 5

#define	CHARMM35E 6

#define	CHARMM36C 7

#define	CHARMM36G 8

#define	CHARMM36L 9

#define	CHARMM36N 10

#define	CHARMM36P 11

#define	CHARMM36M 12

#define	CHARMMSI 13

#define	CVFF 14

#define	CVFF_AUG 15

#define	CFF91 16

#define	PCFF 17

#define	COMPASS 18

#define	OPLSAAP 19

#define	OPLSAAR 20

Typedefs
typedef struct field_prop	field_prop

typedef struct field_atom	field_atom

typedef struct field_shell	field_shell

typedef struct field_constraint	field_constraint

typedef struct field_pmf	field_pmf

typedef struct field_rigid	field_rigid

typedef struct field_tethered	field_tethered

typedef struct field_struct	field_struct

typedef struct field_nth_body	field_nth_body

typedef struct field_external	field_external

typedef struct field_neighbor	field_neighbor

typedef struct field_molecule	field_molecule

typedef struct field_object_match	field_object_match

typedef struct field_data	field_data

Enumerations
enum	dlp_atom_types { SPEC_ONLY = 0 , TOTAL_COORD_AND_SPEC = 1 , PARTIAL_COORD_AND_SPEC = 2 , OTHER = 3 }

Functions
GtkWidget *	vbox_control (int f)
	crerate DL-POLY option widgets

int	struct_id (int f)
	number of atoms in a structural element

int	body_at (int b)
	find the number of atom(s) in a non bonded interaction

int	prepare_field_struct (int ids, int sid, int yes_no_num, int *aid)
	prepare the creation of a field structural element

int	test_for_bonds (field_atom at, field_atom bt)
	search for bond(s) between 2 field atoms

int	test_for_angles (field_atom at, field_atom bt, field_atom *ct)
	search for angle(s) between these field atoms

int	test_for_dihedrals (field_atom at, field_atom bt, field_atom ct, field_atom dt)
	search for dihedral(s) between these field atoms

void	clean_field_struct_list (field_struct *stru)
	clean force field structural property(ies)

void	set_mol_num_label ()
	classical force field prepare the molecule information widget

G_MODULE_EXPORT void	changed_mol_box (GtkComboBox *box, gpointer data)
	classical force field assistant change the target molecule for the page

void	update_field_trees ()
	classical force field assistant update all tree models

GtkWidget *	create_combo_mol (int f)
	classical force field create molecule selection combo box

void	fill_field_model (GtkTreeStore *store, int f, int m)
	classical force field fill the tree store

GtkWidget *	create_field_tree (int f)
	classical force field create the list store selection widgets

classical_field *	create_force_field_data_structure (int ai)
	initialize classical force field

int *	duplicate_int (int num, int *old_val)
	copy a list of int

gboolean *	duplicate_bool (int num, gboolean *old_val)
	copy a list of gboolean

float *	duplicate_float (int num, float *old_val)
	copy a list of float

field_atom *	duplicate_field_atom (field_atom *old_fat)
	create copy of a field atom data structure

field_shell *	duplicate_field_shell (field_shell *old_shell)
	create copy of a field shell data structure

field_constraint *	duplicate_field_constraint (field_constraint *old_cons)
	create copy of a field constraint data structure

field_rigid *	duplicate_field_rigid (field_rigid *old_rig)
	create copy of a field rigid data structure

field_tethered *	duplicate_field_tethered (field_tethered *old_tet)
	create copy of a field tethered data structure

field_prop *	duplicate_field_prop (field_prop *old_prop, int ti)
	create a copy of a field property

void	duplicate_other_prop (int oid, field_struct old_fstr, field_struct new_fstr)
	create copy of a field property 'other' list

field_struct *	duplicate_field_struct (field_struct *old_fstr)
	create copy of a field structural element

field_struct *	duplicate_field_struct_list (field_struct *list_str, gboolean init)
	create copy of list of field structural element(s)

field_nth_body *	duplicate_field_nth_body (field_nth_body *old_nth_body)
	create copy of a field body property

field_molecule *	duplicate_field_molecule (field_molecule *old_fmol)
	create copy of a field molecule

classical_field *	duplicate_dlpoly_field (classical_field *init_field)

field_atom *	init_field_atom (int id, int type, int at, int nat, int coo, int *list)
	intialize a new type of field atom

field_shell *	init_field_shell (int id, int ia, int ib)
	initialize field core shell interaction

field_constraint *	init_field_constraint (int id, int ia, int ib)
	initialize field bond constraint

field_pmf *	init_field_pmf (int id, int num[2], int list[2], float w[2])
	initialize new field mean force potential

field_rigid *	init_field_rigid (int id, int num, int *list)
	initialize new field rigid constraint

field_tethered *	init_field_tethered (int id, int num)
	intialize new field tethered potential

field_prop *	init_field_prop (int ti, int key, gboolean show, gboolean use)
	initialize new field molecule structural property

field_struct *	init_field_struct (int st, int ai, int an, int *aid)
	initialize field molecule new structural element

field_nth_body *	init_field_nth_body (int bi, int bd, int na, int ma, int *ba)
	intialize new field non bonded interaction

field_external *	init_field_external (int bi)
	intialize new field external potential

void	init_all_field_struct (gboolean init)
	initialize the force field structural properties for a field molecule

int	init_vdw (gboolean init)
	initialize the VdW section of a classical force field

void	setup_field_molecule_neighbors (int i, project *this_proj)

int	get_position_in_field_atom_from_model_id (int fat, int at)
	retrieve atom position id in field atom id using atom id in model

int	get_field_atom_id_from_model_id (field_molecule *fmol, int at)
	retrieve field atom id using atom id in model

field_molecule *	get_active_field_molecule_from_model_id (project *this_proj, int aid)
	retrieve field molecule from overall atom id in the model

int	get_fragment_atom_id_from_model_id (field_molecule *fmol, int at)
	retrieve fragment atom id using atom id in model

field_molecule *	get_active_field_molecule (int a)
	retrieve field molecule

field_nth_body *	get_active_body (int a, int b)
	retrieve field nth body interaction

field_external *	get_active_external (int a)
	retrieve external field property

field_atom *	get_active_atom (int a, int b)
	retrieve field atom

field_shell *	get_active_shell (int a, int b)
	retrieve shell property

field_constraint *	get_active_constraint (int a, int b)
	retrieve constraint property

field_pmf *	get_active_pmf (int a, int b)
	retrieve PMF property

field_rigid *	get_active_rigid (int a, int b)
	retrieve rigid property

field_tethered *	get_active_tethered (int a, int b)
	retrieve tethered property

field_prop *	get_active_prop (struct field_prop *pr, int a)
	the field molecule structural property id to retrieve

field_prop *	get_active_prop_using_atoms (struct field_prop pr, int ti, int ids)
	retrieve field molecule structural property using atoms

field_struct *	get_active_struct (int s, int a, int b)
	retrieve field structural property

int	get_struct_id_from_atom_id (int ids, int *aid)
	retrieve field structural element id from a list of atom id

int	get_field_objects (int id, int jd)
	get the number of this type of field object

gboolean	show_field_object (int id, int jd, int kd)
	is the field object visible ?

void	visualize_object (int id, int jd, int kd)
	visualize object and update OpenGL rendering

G_MODULE_EXPORT void	on_toggle_visualize_or_select_object (GtkCellRendererToggle cell_renderer, gchar string_path, gpointer data)
	on visualize force field object toggle callback

G_MODULE_EXPORT void	visualize_or_select_all_elements (GtkTreeViewColumn *col, gpointer data)
	select all element(s) in the column for visualization

void	adjust_field_prop (int fil, int sti, field_prop tmp, int ids, int key)
	adjust field property

gchar *	remove_text (int i, int j, gchar *str)
	get removal information text

G_MODULE_EXPORT void	select_atom_id_from_fied_molecule (GtkButton *but, gpointer data)
	select atom id from field molecule - creating the dialog

G_MODULE_EXPORT void	edit_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	edit field property callback

G_MODULE_EXPORT void	add_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	add field property callback

G_MODULE_EXPORT void	remove_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	remove field property callback

G_MODULE_EXPORT void	add_molecule_to_field (GSimpleAction action, GVariant parameter, gpointer data)
	add molecule to force field - creating the dialog

G_MODULE_EXPORT void	remove_molecule_from_field (GSimpleAction action, GVariant parameter, gpointer data)
	remove molecule from force field - creating the dialog

G_MODULE_EXPORT void	remove_atom_from_field_molecule (GSimpleAction action, GVariant parameter, gpointer data)
	remove atom from field molecule - creating the dialog

distance	distance_3d (cell_info cell, int mdstep, atom at, atom *bt)
	distance between atom a and b in 3D

angle	angle_3d (cell_info cell, int mdstep, atom at, atom bt, atom ct)
	angle between atom a, b and c in 3D

angle	dihedral_3d (cell_info cell, int mdstep, atom at, atom bt, atom ct, atom *dt)
	dihedral between atom a, b, c and d in 3D

angle	inversion_3d (cell_info cell, int mdstep, atom at, atom bt, atom ct, atom *dt)
	inversion angle between atom a, b, c and d in 3D

gchar *	parameters_info (int obj, int key, gchar *words, float data)
	prepare classical force field parameter description string

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

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

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

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

void	print_dlp_dihedral (int di, 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

G_MODULE_EXPORT void	setup_this_force_field (int id)
	setup force field parameters

float	get_force_field_atom_mass (int sp, int num)
	get force field atomic mass

Variables
char *	field_acro [N_FIELDS]

GtkWidget *	field_assistant

gchar *	celemts [MAXDATC]

int	selected_aspec

gchar *	fkeysw [2][16][21]

gchar *	fnames [2][16][21]

int	fvalues [2][15][21]

char *	fvars_teth [2][FTETH][FTETH_P]

char *	fvars_bond [2][FBONDS][FBONDS_P]

char *	fvars_angle [2][FANGLES][FANGLES_P]

char *	fvars_dihedral [2][FDIHEDRAL][FDIHEDRAL_P]

char *	fvars_inversion [2][FINVERS][FINVERS_P]

char *	fvars_vdw [2][FVDW][FVDW_P]

char *	fvars_met [2][FMETALS][FMETALS_P]

char *	fvars_ters [2][FTERSOFFS][FTERSOFFS_P]

char *	fvars_tbd [2][FTHREEBODY][FTHREEBODY_P]

char *	fvars_fbd [2][FFOURBODY][FFOURBODY_P]

char *	fvars_fext [2][FEXTERNAL][FEXTERNAL_P]

float	internal_to_other [5]

classical_field *	tmp_field

glwin *	tmp_view

coord_info *	tmp_coord

project *	tmp_proj

field_molecule *	tmp_fmol

molecule *	tmp_mol

field_atom *	tmp_fat

field_atom *	tmp_fbt

field_atom *	tmp_fct

field_atom *	tmp_fdt

field_shell *	tmp_fshell

field_constraint *	tmp_fcons

field_pmf *	tmp_fpmf

field_rigid *	tmp_frig

field_tethered *	tmp_ftet

field_prop *	tmp_fprop

field_struct *	tmp_fstr

field_nth_body *	tmp_fbody

field_nth_body *	comp_fbody

field_external *	tmp_fext

int	row_id

tint	toviz

int	field_v [MAXDATA]

GtkWidget *	mol_box [MOLIMIT-1]

GtkWidget *	combo_mol [MOLIMIT-1]

GtkTreeStore *	field_model [MAXDATA]

GtkWidget *	field_tree [MAXDATA]

GtkWidget *	mol_num_label

GtkTreeIter	field_iter

gboolean	afp [MAXDATA]

int	field_object

gboolean	field_color

int	num_field_objects

int	saved_label_format [2]

field_object_match *	field_objects_id [6]

field_object_match *	tmp_obj_id

int	ff_unit

field_data *	ff_bonds [3]

field_data *	ff_angles [2]

field_data *	ff_dih [2]

field_data *	ff_imp

field_data *	ff_inv

field_data *	ff_vdw

int **	extraz_id

Detailed Description

Variable declarations for the creation of the DL_POLY input file(s)

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_field.h.

Macro Definition Documentation

◆ AMBER94

#define AMBER94 0

Definition at line 120 of file dlp_field.h.

◆ AMBER96

#define AMBER96 1

Definition at line 121 of file dlp_field.h.

◆ AMBER98

#define AMBER98 2

Definition at line 122 of file dlp_field.h.

◆ AMBER99

#define AMBER99 3

Definition at line 123 of file dlp_field.h.

◆ CFF91

#define CFF91 16

Definition at line 136 of file dlp_field.h.

◆ CHARMM22M

#define CHARMM22M 5

Definition at line 125 of file dlp_field.h.

◆ CHARMM22P

#define CHARMM22P 4

Definition at line 124 of file dlp_field.h.

◆ CHARMM35E

#define CHARMM35E 6

Definition at line 126 of file dlp_field.h.

◆ CHARMM36C

#define CHARMM36C 7

Definition at line 127 of file dlp_field.h.

◆ CHARMM36G

#define CHARMM36G 8

Definition at line 128 of file dlp_field.h.

◆ CHARMM36L

#define CHARMM36L 9

Definition at line 129 of file dlp_field.h.

◆ CHARMM36M

#define CHARMM36M 12

Definition at line 132 of file dlp_field.h.

◆ CHARMM36N

#define CHARMM36N 10

Definition at line 130 of file dlp_field.h.

◆ CHARMM36P

#define CHARMM36P 11

Definition at line 131 of file dlp_field.h.

◆ CHARMMSI

#define CHARMMSI 13

Definition at line 133 of file dlp_field.h.

◆ COMPASS

#define COMPASS 18

Definition at line 138 of file dlp_field.h.

◆ CVFF

#define CVFF 14

Definition at line 134 of file dlp_field.h.

◆ CVFF_AUG

#define CVFF_AUG 15

Definition at line 135 of file dlp_field.h.

◆ DL_ANGLES

#define DL_ANGLES 15

Definition at line 45 of file dlp_field.h.

◆ DL_ANGLES_P

#define DL_ANGLES_P 6

Definition at line 82 of file dlp_field.h.

◆ DL_BONDS

#define DL_BONDS 11

Definition at line 44 of file dlp_field.h.

◆ DL_BONDS_P

#define DL_BONDS_P 4

Definition at line 81 of file dlp_field.h.

◆ DL_DIHEDRAL

#define DL_DIHEDRAL 8

Definition at line 46 of file dlp_field.h.

◆ DL_DIHEDRAL_P

#define DL_DIHEDRAL_P 5

Definition at line 83 of file dlp_field.h.

◆ DL_ENERGY

#define DL_ENERGY 5

Definition at line 43 of file dlp_field.h.

◆ DL_EXTERNAL

#define DL_EXTERNAL 13

Definition at line 54 of file dlp_field.h.

◆ DL_EXTERNAL_P

#define DL_EXTERNAL_P 6

Definition at line 91 of file dlp_field.h.

◆ DL_FOURBODY

#define DL_FOURBODY 3

Definition at line 53 of file dlp_field.h.

◆ DL_FOURBODY_P

#define DL_FOURBODY_P 3

Definition at line 90 of file dlp_field.h.

◆ DL_INVERS

#define DL_INVERS 6

Definition at line 47 of file dlp_field.h.

◆ DL_INVERS_P

#define DL_INVERS_P 3

Definition at line 84 of file dlp_field.h.

◆ DL_METALS

#define DL_METALS 9

Definition at line 50 of file dlp_field.h.

◆ DL_METALS_P

#define DL_METALS_P 9

Definition at line 87 of file dlp_field.h.

◆ DL_TERSOFFS

#define DL_TERSOFFS 2

Definition at line 51 of file dlp_field.h.

◆ DL_TERSOFFS_P

#define DL_TERSOFFS_P 16

Definition at line 88 of file dlp_field.h.

◆ DL_TETH

#define DL_TETH 3

Definition at line 48 of file dlp_field.h.

◆ DL_TETH_P

#define DL_TETH_P 3

Definition at line 85 of file dlp_field.h.

◆ DL_THREEBODY

#define DL_THREEBODY 6

Definition at line 52 of file dlp_field.h.

◆ DL_THREEBODY_P

#define DL_THREEBODY_P 5

Definition at line 89 of file dlp_field.h.

◆ DL_VDW

#define DL_VDW 21

Definition at line 49 of file dlp_field.h.

◆ DL_VDW_P

#define DL_VDW_P 7

Definition at line 86 of file dlp_field.h.

◆ FANGLES

#define FANGLES max(DL_ANGLES,LA_ANGLES)

Definition at line 71 of file dlp_field.h.

◆ FANGLES_P

#define FANGLES_P max(DL_ANGLES_P,LA_ANGLES_P)

Definition at line 107 of file dlp_field.h.

◆ FBONDS

#define FBONDS max(DL_BONDS,LA_BONDS)

Definition at line 70 of file dlp_field.h.

◆ FBONDS_P

#define FBONDS_P max(DL_BONDS_P,LA_BONDS_P)

Definition at line 106 of file dlp_field.h.

◆ FDIHEDRAL

#define FDIHEDRAL max(DL_DIHEDRAL,LA_DIHEDRAL)

Definition at line 72 of file dlp_field.h.

◆ FDIHEDRAL_P

#define FDIHEDRAL_P max(DL_DIHEDRAL_P,LA_DIHEDRAL_P)

Definition at line 108 of file dlp_field.h.

◆ FEXTERNAL

#define FEXTERNAL max(DL_EXTERNAL,LA_EXTERNAL)

Definition at line 79 of file dlp_field.h.

◆ FEXTERNAL_P

#define FEXTERNAL_P max(DL_EXTERNAL_P,LA_EXTERNAL_P)

Definition at line 115 of file dlp_field.h.

◆ FFOURBODY

#define FFOURBODY max(DL_FOURBODY,LA_FOURBODY)

Definition at line 78 of file dlp_field.h.

◆ FFOURBODY_P

#define FFOURBODY_P max(DL_FOURBODY_P,LA_FOURBODY_P)

Definition at line 114 of file dlp_field.h.

◆ FINVERS

#define FINVERS max(DL_INVERS,LA_INVERS)

Definition at line 73 of file dlp_field.h.

◆ FINVERS_P

#define FINVERS_P max(DL_INVERS_P,LA_INVERS_P)

Definition at line 109 of file dlp_field.h.

◆ FMETALS

#define FMETALS max(DL_METALS,LA_METALS)

Definition at line 75 of file dlp_field.h.

◆ FMETALS_P

#define FMETALS_P max(DL_METALS_P,LA_METALS_P)

Definition at line 111 of file dlp_field.h.

◆ FTERSOFFS

#define FTERSOFFS max(DL_TERSOFFS,LA_TERSOFFS)

Definition at line 76 of file dlp_field.h.

◆ FTERSOFFS_P

#define FTERSOFFS_P max(DL_TERSOFFS_P,LA_TERSOFFS_P)

Definition at line 112 of file dlp_field.h.

◆ FTETH

#define FTETH max(DL_TETH,LA_TETH)

Definition at line 69 of file dlp_field.h.

◆ FTETH_P

#define FTETH_P max(DL_TETH_P,LA_TETH_P)

Definition at line 105 of file dlp_field.h.

◆ FTHREEBODY

#define FTHREEBODY max(DL_THREEBODY,LA_THREEBODY)

Definition at line 77 of file dlp_field.h.

◆ FTHREEBODY_P

#define FTHREEBODY_P max(DL_THREEBODY_P,LA_THREEBODY_P)

Definition at line 113 of file dlp_field.h.

◆ FVDW

#define FVDW max(DL_VDW,LA_VDW)

Definition at line 74 of file dlp_field.h.

◆ FVDW_P

#define FVDW_P max(DL_VDW_P,LA_VDW_P)

Definition at line 110 of file dlp_field.h.

◆ LA_ANGLES

#define LA_ANGLES 19

Definition at line 58 of file dlp_field.h.

◆ LA_ANGLES_P

#define LA_ANGLES_P 6

Definition at line 94 of file dlp_field.h.

◆ LA_BONDS

#define LA_BONDS 16

Definition at line 57 of file dlp_field.h.

◆ LA_BONDS_P

#define LA_BONDS_P 5

Definition at line 93 of file dlp_field.h.

◆ LA_DIHEDRAL

#define LA_DIHEDRAL 14

Definition at line 59 of file dlp_field.h.

◆ LA_DIHEDRAL_P

#define LA_DIHEDRAL_P 11

Definition at line 95 of file dlp_field.h.

◆ LA_ENERGY

#define LA_ENERGY 1

Definition at line 56 of file dlp_field.h.

◆ LA_EXTERNAL

#define LA_EXTERNAL 0

Definition at line 67 of file dlp_field.h.

◆ LA_EXTERNAL_P

#define LA_EXTERNAL_P 0

Definition at line 103 of file dlp_field.h.

◆ LA_FOURBODY

#define LA_FOURBODY 0

Definition at line 66 of file dlp_field.h.

◆ LA_FOURBODY_P

#define LA_FOURBODY_P 0

Definition at line 102 of file dlp_field.h.

◆ LA_INVERS

#define LA_INVERS 11

Definition at line 60 of file dlp_field.h.

◆ LA_INVERS_P

#define LA_INVERS_P 5

Definition at line 96 of file dlp_field.h.

◆ LA_METALS

#define LA_METALS 0

Definition at line 63 of file dlp_field.h.

◆ LA_METALS_P

#define LA_METALS_P 0

Definition at line 99 of file dlp_field.h.

◆ LA_TERSOFFS

#define LA_TERSOFFS 0

Definition at line 64 of file dlp_field.h.

◆ LA_TERSOFFS_P

#define LA_TERSOFFS_P 0

Definition at line 100 of file dlp_field.h.

◆ LA_TETH

#define LA_TETH 0

Definition at line 61 of file dlp_field.h.

◆ LA_TETH_P

#define LA_TETH_P 0

Definition at line 97 of file dlp_field.h.

◆ LA_THREEBODY

#define LA_THREEBODY 0

Definition at line 65 of file dlp_field.h.

◆ LA_THREEBODY_P

#define LA_THREEBODY_P 0

Definition at line 101 of file dlp_field.h.

◆ LA_VDW

#define LA_VDW 0

Definition at line 62 of file dlp_field.h.

◆ LA_VDW_P

#define LA_VDW_P 0

Definition at line 98 of file dlp_field.h.

◆ MOLIMIT

#define MOLIMIT 15

Definition at line 117 of file dlp_field.h.

◆ N_FIELDS

#define N_FIELDS 21

Definition at line 39 of file dlp_field.h.

◆ OPLSAAP

#define OPLSAAP 19

Definition at line 139 of file dlp_field.h.

◆ OPLSAAR

#define OPLSAAR 20

Definition at line 140 of file dlp_field.h.

◆ PCFF

#define PCFF 17

Definition at line 137 of file dlp_field.h.

◆ SEXTERN

#define SEXTERN 20

Definition at line 118 of file dlp_field.h.

Typedef Documentation

◆ field_atom

typedef struct field_atom field_atom

Definition at line 166 of file dlp_field.h.

◆ field_constraint

typedef struct field_constraint field_constraint

Definition at line 208 of file dlp_field.h.

◆ field_data

typedef struct field_data field_data

Definition at line 368 of file dlp_field.h.

◆ field_external

typedef struct field_external field_external

Definition at line 297 of file dlp_field.h.

◆ field_molecule

typedef struct field_molecule field_molecule

Definition at line 319 of file dlp_field.h.

◆ field_neighbor

typedef struct field_neighbor field_neighbor

Definition at line 309 of file dlp_field.h.

◆ field_nth_body

typedef struct field_nth_body field_nth_body

Definition at line 279 of file dlp_field.h.

◆ field_object_match

typedef struct field_object_match field_object_match

Definition at line 356 of file dlp_field.h.

◆ field_pmf

typedef struct field_pmf field_pmf

Definition at line 221 of file dlp_field.h.

◆ field_prop

typedef struct field_prop field_prop

Definition at line 152 of file dlp_field.h.

◆ field_rigid

typedef struct field_rigid field_rigid

Definition at line 236 of file dlp_field.h.

◆ field_shell

typedef struct field_shell field_shell

Definition at line 190 of file dlp_field.h.

◆ field_struct

typedef struct field_struct field_struct

Definition at line 262 of file dlp_field.h.

◆ field_tethered

typedef struct field_tethered field_tethered

Definition at line 248 of file dlp_field.h.

Enumeration Type Documentation

◆ dlp_atom_types

enum dlp_atom_types

Enumerator
SPEC_ONLY	0
TOTAL_COORD_AND_SPEC	1
PARTIAL_COORD_AND_SPEC	2
OTHER	3

Definition at line 143 of file dlp_field.h.

Function Documentation

◆ add_field_prop()

G_MODULE_EXPORT void add_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

add field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 3058 of file dlp_edit.c.

◆ add_molecule_to_field()

G_MODULE_EXPORT void add_molecule_to_field	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

add molecule to force field - creating the dialog

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 470 of file dlp_mol.c.

◆ adjust_field_prop()

void adjust_field_prop	(	int	fil,
		int	sti,
		field_prop *	tmp,
		int *	ids,
		int	key )

extern

adjust field property

Parameters

fil	the type of field property
sti	the number of field atoms for this type of field property
tmp	the pointer of the field property list
ids	the list of field atoms
key	the key value to adjust

Definition at line 163 of file dlp_edit.c.

◆ angle_3d()

angle angle_3d	(	cell_info *	cell,
		int	mdstep,
		atom *	at,
		atom *	bt,
		atom *	ct )

extern

angle between atom a, b and c in 3D

Parameters

cell	unit cell
mdstep	the MD step
at	atom a
bt	atom b
ct	atom c

Definition at line 179 of file ogl_utils.c.

◆ body_at()

int body_at ( int b )

extern

find the number of atom(s) in a non bonded interaction

Parameters

b

Definition at line 1022 of file dlp_field.c.

◆ changed_mol_box()

G_MODULE_EXPORT void changed_mol_box	(	GtkComboBox *	box,
		gpointer	data )

extern

classical force field assistant change the target molecule for the page

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1770 of file dlp_field.c.

◆ clean_field_struct_list()

void clean_field_struct_list ( field_struct * stru )

extern

clean force field structural property(ies)

Parameters

stru

Definition at line 2146 of file dlp_init.c.

◆ create_combo_mol()

GtkWidget * create_combo_mol ( int f )

extern

classical force field create molecule selection combo box

Parameters

f	the type of force field object

Definition at line 2479 of file dlp_field.c.

◆ create_field_tree()

GtkWidget * create_field_tree ( int f )

extern

classical force field create the list store selection widgets

Parameters

f	the page number / type of field object(s)

Definition at line 3544 of file dlp_field.c.

◆ create_force_field_data_structure()

classical_field * create_force_field_data_structure ( int ai )

extern

initialize classical force field

Parameters

ai	how to initialize the force field (0 = atomic species, 1 = total coordination, 2 = partial coordination)

Definition at line 2986 of file dlp_init.c.

◆ dihedral_3d()

angle dihedral_3d	(	cell_info *	cell,
		int	mdstep,
		atom *	at,
		atom *	bt,
		atom *	ct,
		atom *	dt )

extern

dihedral between atom a, b, c and d in 3D

Parameters

cell	unit cell
mdstep	the MD step
at	atom a
bt	atom b
ct	atom c
dt	atom d

Definition at line 204 of file ogl_utils.c.

◆ distance_3d()

distance distance_3d	(	cell_info *	cell,
		int	mdstep,
		atom *	at,
		atom *	bt )

extern

distance between atom a and b in 3D

Parameters

cell	unit cell
mdstep	the MD step
at	atom a
bt	atom b

Definition at line 81 of file ogl_utils.c.

◆ duplicate_bool()

gboolean * duplicate_bool	(	int	num,
		gboolean *	old_val )

extern

copy a list of gboolean

Parameters

num	number of elements in the list
old_val	the list to copy

Definition at line 588 of file global.c.

◆ duplicate_dlpoly_field()

classical_field * duplicate_dlpoly_field ( classical_field * init_field )

extern

◆ duplicate_field_atom()

field_atom * duplicate_field_atom ( field_atom * old_fat )

extern

create copy of a field atom data structure

Parameters

old_fat the field atom to duplicate

Definition at line 67 of file dlp_copy.c.

◆ duplicate_field_constraint()

field_constraint * duplicate_field_constraint ( field_constraint * old_cons )

extern

create copy of a field constraint data structure

Parameters

old_cons the field constraint to duplicate

Definition at line 127 of file dlp_copy.c.

◆ duplicate_field_molecule()

field_molecule * duplicate_field_molecule ( field_molecule * old_fmol )

extern

create copy of a field molecule

Parameters

old_fmol the feld molecule to duplicate

Definition at line 436 of file dlp_copy.c.

◆ duplicate_field_nth_body()

field_nth_body * duplicate_field_nth_body ( field_nth_body * old_fbody )

extern

create copy of a field body property

Parameters

old_fbody the field body property to duplicate

Definition at line 365 of file dlp_copy.c.

◆ duplicate_field_prop()

field_prop * duplicate_field_prop	(	field_prop *	old_prop,
		int	ti )

extern

create a copy of a field property

Parameters

old_prop	the field property to duplicate
ti	the type of field property

Definition at line 218 of file dlp_copy.c.

◆ duplicate_field_rigid()

field_rigid * duplicate_field_rigid ( field_rigid * old_rig )

extern

create copy of a field rigid data structure

Parameters

old_rig the field rigid to duplicate

Definition at line 176 of file dlp_copy.c.

◆ duplicate_field_shell()

field_shell * duplicate_field_shell ( field_shell * old_shell )

extern

create copy of a field shell data structure

Parameters

old_shell the field shell to duplicate

Definition at line 101 of file dlp_copy.c.

◆ duplicate_field_struct()

field_struct * duplicate_field_struct ( field_struct * old_fstr )

extern

create copy of a field structural element

Parameters

old_fstr the field structural element to duplicate

Definition at line 300 of file dlp_copy.c.

◆ duplicate_field_struct_list()

field_struct * duplicate_field_struct_list	(	field_struct *	list_str,
		gboolean	init )

extern

create copy of list of field structural element(s)

Parameters

list_str	the list of field structural element(s) to duplicate
init

Definition at line 325 of file dlp_copy.c.

◆ duplicate_field_tethered()

field_tethered * duplicate_field_tethered ( field_tethered * old_tet )

extern

create copy of a field tethered data structure

Parameters

old_tet the field tethered to duplicate

Definition at line 197 of file dlp_copy.c.

◆ duplicate_float()

float * duplicate_float	(	int	num,
		float *	old_val )

extern

copy a list of float

Parameters

num	number of elements in the list
old_val	the list to copy

Definition at line 604 of file global.c.

◆ duplicate_int()

int * duplicate_int	(	int	num,
		int *	old_val )

extern

copy a list of int

Parameters

num	number of elements in the list
old_val	the list to copy

Definition at line 572 of file global.c.

◆ duplicate_other_prop()

void duplicate_other_prop	(	int	oid,
		field_struct *	old_fstr,
		field_struct *	new_fstr )

extern

create copy of a field property 'other' list

Parameters

oid	the target field atom id
old_fstr	the field property to duplicate
new_fstr	the field property to store the results

Definition at line 269 of file dlp_copy.c.

◆ edit_field_prop()

G_MODULE_EXPORT void edit_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

edit field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 2993 of file dlp_edit.c.

◆ fill_field_model()

void fill_field_model	(	GtkTreeStore *	store,
		int	f,
		int	m )

extern

classical force field fill the tree store

Parameters

store	the tree store to fill
f	the type of field object
m	the target field molecule, if any

Definition at line 1264 of file dlp_field.c.

◆ get_active_atom()

field_atom * get_active_atom	(	int	a,
		int	b )

extern

retrieve field atom

Parameters

a	the id of the field molecule
b	the id of the field atom to retrieve

Definition at line 145 of file dlp_active.c.

◆ get_active_body()

field_nth_body * get_active_body	(	int	a,
		int	b )

extern

retrieve field nth body interaction

Parameters

a	the id of the body interaction to retrieve
b	the type of body interaction

Definition at line 106 of file dlp_active.c.

◆ get_active_constraint()

field_constraint * get_active_constraint	(	int	a,
		int	b )

extern

retrieve constraint property

Parameters

a	the id of the field molecule
b	the id of the constraint to retrieve

Definition at line 185 of file dlp_active.c.

◆ get_active_external()

field_external * get_active_external ( int a )

extern

retrieve external field property

Parameters

a	the id of the external field property to retrieve

Definition at line 125 of file dlp_active.c.

◆ get_active_field_molecule()

field_molecule * get_active_field_molecule ( int a )

extern

retrieve field molecule

Parameters

a	the id of the field molecule to retrieve

Definition at line 87 of file dlp_active.c.

◆ get_active_field_molecule_from_model_id()

field_molecule * get_active_field_molecule_from_model_id	(	project *	this_proj,
		int	aid )

extern

retrieve field molecule from overall atom id in the model

Parameters

this_proj	the target project
aid	the target atom id

Definition at line 59 of file dlp_active.c.

◆ get_active_pmf()

field_pmf * get_active_pmf	(	int	a,
		int	b )

extern

retrieve PMF property

Parameters

a	the id of the field molecule
b	the id of the PMF property to retrieve

Definition at line 205 of file dlp_active.c.

◆ get_active_prop()

field_prop * get_active_prop	(	struct field_prop *	pr,
		int	a )

extern

the field molecule structural property id to retrieve

Parameters

pr	the pointer on the field molecule properties to browse
a	the id of the field molecule property to retrieve

Definition at line 265 of file dlp_active.c.

◆ get_active_prop_using_atoms()

field_prop * get_active_prop_using_atoms	(	struct field_prop *	pr,
		int	ti,
		int *	ids )

extern

retrieve field molecule structural property using atoms

Parameters

pr	the pointer on the field molecule properties to browse
ti	the number of atoms for this property
ids	the atoms to search for

Definition at line 286 of file dlp_active.c.

◆ get_active_rigid()

field_rigid * get_active_rigid	(	int	a,
		int	b )

extern

retrieve rigid property

Parameters

a	the id of the field molecule
b	the id of the rigid property to retrieve

Definition at line 225 of file dlp_active.c.

◆ get_active_shell()

field_shell * get_active_shell	(	int	a,
		int	b )

extern

retrieve shell property

Parameters

a	the id of the field molecule
b	the id of the shell property to retrieve

Definition at line 165 of file dlp_active.c.

◆ get_active_struct()

field_struct * get_active_struct	(	int	s,
		int	a,
		int	b )

extern

retrieve field structural property

Parameters

s	the type of structural property
a	the field molecule id
b	the structural property id to retrieve

Definition at line 318 of file dlp_active.c.

◆ get_active_tethered()

field_tethered * get_active_tethered	(	int	a,
		int	b )

extern

retrieve tethered property

Parameters

a	the id of the field molecule
b	the id of the tethered to retrieve

Definition at line 245 of file dlp_active.c.

◆ get_field_atom_id_from_model_id()

int get_field_atom_id_from_model_id	(	field_molecule *	fmol,
		int	at )

extern

retrieve field atom id using atom id in model

Parameters

fmol	the target field molecule
at	the target model atom id

Definition at line 151 of file dlp_init.c.

◆ get_field_objects()

int get_field_objects	(	int	id,
		int	jd )

extern

get the number of this type of field object

Parameters

id	the tyoe of field object
jd	the field molecule id

Definition at line 367 of file dlp_viz.c.

◆ get_force_field_atom_mass()

float get_force_field_atom_mass	(	int	sp,
		int	num )

extern

get force field atomic mass

Parameters

sp	the target chemical species
num	the atom id

Definition at line 2289 of file force_fields.c.

◆ get_fragment_atom_id_from_model_id()

int get_fragment_atom_id_from_model_id	(	field_molecule *	fmol,
		int	at )

extern

retrieve fragment atom id using atom id in model

Parameters

fmol	the target field molecule
at	the target model atom id

Definition at line 174 of file dlp_init.c.

◆ get_position_in_field_atom_from_model_id()

int get_position_in_field_atom_from_model_id	(	int	fat,
		int	at )

extern

retrieve atom position id in field atom id using atom id in model

Parameters

fat	the target field atom
at	the target model atom id

Definition at line 132 of file dlp_init.c.

◆ get_struct_id_from_atom_id()

int get_struct_id_from_atom_id	(	int	ids,
		int *	aid )

extern

retrieve field structural element id from a list of atom id

Parameters

ids	the type of structural element
aid	the list of atom id

Definition at line 559 of file dlp_init.c.

◆ init_all_field_struct()

void init_all_field_struct ( gboolean init )

extern

initialize the force field structural properties for a field molecule

Parameters

init	search for the atom(s) force field id number(s)

Definition at line 2170 of file dlp_init.c.

◆ init_field_atom()

field_atom * init_field_atom	(	int	id,
		int	type,
		int	at,
		int	nat,
		int	coo,
		int *	list )

extern

intialize a new type of field atom

Parameters

id	the new field atom id
type	the new field atom coordination type
at	the new field atom species
nat	the number of atom(s) of for this field atom type
coo	the coordination id in coordination type, if any
list	the list of atoms that match this type of field atom

Definition at line 304 of file dlp_init.c.

◆ init_field_constraint()

field_constraint * init_field_constraint	(	int	id,
		int	ia,
		int	ib )

extern

initialize field bond constraint

Parameters

id	the new field constraint id
ia	1st atom id in field molecule
ib	2nd atom id in field molecule

Definition at line 419 of file dlp_init.c.

◆ init_field_external()

field_external * init_field_external ( int bi )

extern

intialize new field external potential

Parameters

bi	the id of the new field external potential

Definition at line 790 of file dlp_init.c.

◆ init_field_nth_body()

field_nth_body * init_field_nth_body	(	int	bi,
		int	bd,
		int *	na,
		int **	ma,
		int **	ba )

extern

intialize new field non bonded interaction

Parameters

bi	the new non bonded interaction id
bd	the type of non bonded interaction
na	the list of field atom(s), if any
ma	the list of field molecule(s), if any
ba	the list of atom id in field molecule, if any

Definition at line 740 of file dlp_init.c.

◆ init_field_pmf()

field_pmf * init_field_pmf	(	int	id,
		int	num[2],
		int *	list[2],
		float *	w[2] )

extern

initialize new field mean force potential

Parameters

id	the id of the new field PMF
num	the numbers of atom(s)
list	the lists of atom(s)
w	the weight list

Definition at line 445 of file dlp_init.c.

◆ init_field_prop()

field_prop * init_field_prop	(	int	ti,
		int	key,
		gboolean	show,
		gboolean	use )

extern

initialize new field molecule structural property

Parameters

ti	the type of field structural element to initialize
key	the formalism to use
show	visualize in the 3D window (yes / no)
use	use to create the force field input file (yes / no)

Definition at line 535 of file dlp_init.c.

◆ init_field_rigid()

field_rigid * init_field_rigid	(	int	id,
		int	num,
		int *	list )

extern

initialize new field rigid constraint

Parameters

id	the id of the new field rigid
num	the number of atom(s) to fix
list	the list of atom(s) to fix

Definition at line 487 of file dlp_init.c.

◆ init_field_shell()

field_shell * init_field_shell	(	int	id,
		int	ia,
		int	ib )

extern

initialize field core shell interaction

Parameters

id	the new shell id
ia	1st atom id in field molecule
ib	2nd atom id in field molecule

Definition at line 394 of file dlp_init.c.

◆ init_field_struct()

field_struct * init_field_struct	(	int	st,
		int	ai,
		int	an,
		int *	aid )

extern

initialize field molecule new structural element

Parameters

st	the type of structural element (0 = bond, 1 = angle, 2 = dihedral)
ai	the id of the new structural property
an	the number of atoms
aid	the list of field atoms

Definition at line 704 of file dlp_init.c.

◆ init_field_tethered()

field_tethered * init_field_tethered	(	int	id,
		int	num )

extern

intialize new field tethered potential

Parameters

id	the new field tethered potential id
num	the atom id in the field molecule

Definition at line 510 of file dlp_init.c.

◆ init_vdw()

int init_vdw ( gboolean init )

extern

initialize the VdW section of a classical force field

Parameters

init

Definition at line 2299 of file dlp_init.c.

◆ inversion_3d()

angle inversion_3d	(	cell_info *	cell,
		int	mdstep,
		atom *	at,
		atom *	bt,
		atom *	ct,
		atom *	dt )

extern

inversion angle between atom a, b, c and d in 3D

Parameters

cell	unit cell
mdstep	the MD step
at	atom a
bt	atom b
ct	atom c
dt	atom d

Definition at line 240 of file ogl_utils.c.

◆ on_toggle_visualize_or_select_object()

G_MODULE_EXPORT void on_toggle_visualize_or_select_object	(	GtkCellRendererToggle *	cell_renderer,
		gchar *	string_path,
		gpointer	data )

extern

on visualize force field object toggle callback

Parameters

cell_renderer	the GtkCellRendererToggle sending the signal
string_path	the path in the tree store
data	the associated data pointer

Definition at line 830 of file dlp_viz.c.

◆ parameters_info()

gchar * parameters_info	(	int	obj,
		int	key,
		gchar **	words,
		float *	data )

extern

prepare classical force field parameter description string

Parameters

obj	the type of field object
key	the formalism key for this type of object
words	the string description lists
data	the value(s) to print

Definition at line 1097 of file dlp_field.c.

◆ prepare_field_struct()

int prepare_field_struct	(	int	ids,
		int	sid,
		int	yes_no_num,
		int *	aid )

extern

prepare the creation of a field structural element

Parameters

ids	the type of structural element (0 to 7)
sid	the id of the new structural element
yes_no_num	is there data to save (1 or > 1) or not (0) ?
aid	the list of field atoms

Definition at line 981 of file dlp_init.c.

◆ print_dlp_angle()

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

extern

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_bond()

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

extern

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 )

extern

print DL-POLY CONFIG file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 1575 of file dlp_print.c.

◆ print_dlp_control()

void print_dlp_control ( GtkTextBuffer * buf )

extern

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 )

extern

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 )

extern

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 )

extern

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.

◆ remove_atom_from_field_molecule()

G_MODULE_EXPORT void remove_atom_from_field_molecule	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

remove atom from field molecule - creating the dialog

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 731 of file dlp_atom.c.

◆ remove_field_prop()

G_MODULE_EXPORT void remove_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

remove field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 3298 of file dlp_edit.c.

◆ remove_molecule_from_field()

G_MODULE_EXPORT void remove_molecule_from_field	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

extern

remove molecule from force field - creating the dialog

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction
data	the associated data pointer

Definition at line 752 of file dlp_mol.c.

◆ remove_text()

gchar * remove_text	(	int	i,
		int	j,
		gchar *	str )

extern

get removal information text

Parameters

i	-2 = remove field atom, -1 = remove field molecule
j	-1 = remove field molecule, else remove field atom
str	the name of the object to remove

Definition at line 81 of file dlp_mol.c.

◆ select_atom_id_from_fied_molecule()

G_MODULE_EXPORT void select_atom_id_from_fied_molecule	(	GtkButton *	but,
		gpointer	data )

extern

select atom id from field molecule - creating the dialog

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1172 of file dlp_edit.c.

◆ set_mol_num_label()

void set_mol_num_label ( )

extern

classical force field prepare the molecule information widget

Definition at line 1045 of file dlp_field.c.

◆ setup_field_molecule_neighbors()

void setup_field_molecule_neighbors	(	int	i,
		project *	this_proj )

extern

◆ setup_this_force_field()

G_MODULE_EXPORT void setup_this_force_field ( int id )

extern

setup force field parameters

Parameters

id	the force field id

Definition at line 2823 of file force_fields.c.

◆ show_field_object()

gboolean show_field_object	(	int	id,
		int	jd,
		int	kd )

extern

is the field object visible ?

Parameters

id	the type of object
jd	the object id, if any
kd	the field molecule id, if any

Definition at line 973 of file dlp_viz.c.

◆ struct_id()

int struct_id ( int f )

extern

number of atoms in a structural element

Parameters

f	the type of structural element

Definition at line 999 of file dlp_field.c.

◆ test_for_angles()

int test_for_angles	(	field_atom *	at,
		field_atom *	bt,
		field_atom *	ct )

extern

search for angle(s) between these field atoms

Parameters

at	1st field atom
bt	2nd field atom
ct	3rd field atom

Definition at line 1081 of file dlp_init.c.

◆ test_for_bonds()

int test_for_bonds	(	field_atom *	at,
		field_atom *	bt )

extern

search for bond(s) between 2 field atoms

Parameters

at	1st field atom
bt	2nd field atom

Definition at line 948 of file dlp_init.c.

◆ test_for_dihedrals()

int test_for_dihedrals	(	field_atom *	at,
		field_atom *	bt,
		field_atom *	ct,
		field_atom *	dt )

extern

search for dihedral(s) between these field atoms

Parameters

at	1st field atom
bt	2nd field atom
ct	3rd field atom
dt	4th field atom

Definition at line 1181 of file dlp_init.c.

◆ update_field_trees()

void update_field_trees ( )

extern

classical force field assistant update all tree models

Definition at line 1786 of file dlp_field.c.

◆ vbox_control()

GtkWidget * vbox_control ( int f )

extern

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.

◆ visualize_object()

void visualize_object	(	int	id,
		int	jd,
		int	kd )

extern

visualize object and update OpenGL rendering

Parameters

id	the type of object
jd	the molecule id, if any
kd	the object id, if any

Definition at line 552 of file dlp_viz.c.

◆ visualize_or_select_all_elements()

G_MODULE_EXPORT void visualize_or_select_all_elements	(	GtkTreeViewColumn *	col,
		gpointer	data )

extern

select all element(s) in the column for visualization

Parameters

col	the target GtkTreeViewColumn
data	the associated data pointer

Definition at line 1024 of file dlp_viz.c.

Variable Documentation

◆ afp

gboolean afp[MAXDATA]

extern

◆ celemts

gchar* celemts[MAXDATC]

extern

Definition at line 112 of file dlp_control.c.

◆ combo_mol

GtkWidget* combo_mol[MOLIMIT-1]

extern

Definition at line 944 of file dlp_field.c.

◆ comp_fbody

field_nth_body* comp_fbody

extern

Definition at line 44 of file dlp_comp.c.

◆ extraz_id

int** extraz_id

extern

Definition at line 240 of file force_fields.c.

◆ ff_angles

field_data* ff_angles[2]

extern

Definition at line 1946 of file force_fields.c.

◆ ff_bonds

field_data* ff_bonds[3]

extern

Definition at line 1945 of file force_fields.c.

◆ ff_dih

field_data* ff_dih[2]

extern

Definition at line 1947 of file force_fields.c.

◆ ff_imp

field_data* ff_imp

extern

Definition at line 1948 of file force_fields.c.

◆ ff_inv

field_data* ff_inv

extern

Definition at line 1949 of file force_fields.c.

◆ ff_unit

int ff_unit

extern

Definition at line 1952 of file force_fields.c.

◆ ff_vdw

field_data* ff_vdw

extern

Definition at line 1950 of file force_fields.c.

◆ field_acro

char* field_acro[N_FIELDS]

extern

Definition at line 200 of file force_fields.c.

◆ field_assistant

GtkWidget* field_assistant

extern

Definition at line 940 of file dlp_field.c.

◆ field_color

gboolean field_color

extern

Definition at line 980 of file dlp_field.c.

◆ field_iter

GtkTreeIter field_iter

extern

Definition at line 948 of file dlp_field.c.

◆ field_model

GtkTreeStore* field_model[MAXDATA]

extern

Definition at line 947 of file dlp_field.c.

◆ field_object

int field_object

extern

Definition at line 979 of file dlp_field.c.

◆ field_objects_id

field_object_match* field_objects_id[6]

extern

Definition at line 1939 of file force_fields.c.

◆ field_tree

GtkWidget* field_tree[MAXDATA]

extern

Definition at line 945 of file dlp_field.c.

◆ field_v

int field_v[MAXDATA]

extern

Definition at line 830 of file dlp_field.c.

◆ fkeysw

gchar* fkeysw[2][16][21]

extern

Definition at line 185 of file dlp_field.c.

◆ fnames

gchar* fnames[2][16][21]

extern

Definition at line 218 of file dlp_field.c.

◆ fvalues

int fvalues[2][15][21]

extern

Definition at line 255 of file dlp_field.c.

◆ fvars_angle

char* fvars_angle[2][FANGLES][FANGLES_P]

extern

Definition at line 372 of file dlp_field.c.

◆ fvars_bond

char* fvars_bond[2][FBONDS][FBONDS_P]

extern

Definition at line 306 of file dlp_field.c.

◆ fvars_dihedral

char* fvars_dihedral[2][FDIHEDRAL][FDIHEDRAL_P]

extern

Definition at line 450 of file dlp_field.c.

◆ fvars_fbd

char* fvars_fbd[2][FFOURBODY][FFOURBODY_P]

extern

Definition at line 762 of file dlp_field.c.

◆ fvars_fext

char* fvars_fext[2][FEXTERNAL][FEXTERNAL_P]

extern

Definition at line 776 of file dlp_field.c.

◆ fvars_inversion

char* fvars_inversion[2][FINVERS][FINVERS_P]

extern

Definition at line 522 of file dlp_field.c.

◆ fvars_met

char* fvars_met[2][FMETALS][FMETALS_P]

extern

Definition at line 688 of file dlp_field.c.

◆ fvars_tbd

char* fvars_tbd[2][FTHREEBODY][FTHREEBODY_P]

extern

Definition at line 736 of file dlp_field.c.

◆ fvars_ters

char* fvars_ters[2][FTERSOFFS][FTERSOFFS_P]

extern

Definition at line 726 of file dlp_field.c.

◆ fvars_teth

char* fvars_teth[2][FTETH][FTETH_P]

extern

Definition at line 292 of file dlp_field.c.

◆ fvars_vdw

char* fvars_vdw[2][FVDW][FVDW_P]

extern

Definition at line 602 of file dlp_field.c.

◆ internal_to_other

float internal_to_other[5]

extern

Definition at line 938 of file dlp_field.c.

◆ mol_box

GtkWidget* mol_box[MOLIMIT-1]

extern

Definition at line 943 of file dlp_field.c.

◆ mol_num_label

GtkWidget* mol_num_label

extern

Definition at line 974 of file dlp_field.c.

◆ num_field_objects

int num_field_objects

extern

Definition at line 981 of file dlp_field.c.

◆ row_id

int row_id

extern

Definition at line 982 of file dlp_field.c.

◆ saved_label_format

int saved_label_format[2]

extern

Definition at line 3912 of file dlp_field.c.

◆ selected_aspec

int selected_aspec

extern

Definition at line 179 of file popup.c.

◆ tmp_coord

coord_info* tmp_coord

extern

Definition at line 954 of file dlp_field.c.

◆ tmp_fat

field_atom* tmp_fat

extern

Definition at line 957 of file dlp_field.c.

◆ tmp_fbody

field_nth_body* tmp_fbody

extern

Definition at line 965 of file dlp_field.c.

◆ tmp_fbt

field_atom * tmp_fbt

Definition at line 406 of file dlp_field.h.

◆ tmp_fcons

field_constraint* tmp_fcons

extern

Definition at line 959 of file dlp_field.c.

◆ tmp_fct

field_atom * tmp_fct

Definition at line 406 of file dlp_field.h.

◆ tmp_fdt

field_atom * tmp_fdt

Definition at line 406 of file dlp_field.h.

◆ tmp_fext

field_external* tmp_fext

extern

Definition at line 967 of file dlp_field.c.

◆ tmp_field

classical_field* tmp_field

extern

Definition at line 951 of file dlp_field.c.

◆ tmp_fmol

field_molecule* tmp_fmol

extern

Definition at line 955 of file dlp_field.c.

◆ tmp_fpmf

field_pmf* tmp_fpmf

extern

Definition at line 960 of file dlp_field.c.

◆ tmp_fprop

field_prop* tmp_fprop

extern

Definition at line 963 of file dlp_field.c.

◆ tmp_frig

field_rigid* tmp_frig

extern

Definition at line 961 of file dlp_field.c.

◆ tmp_fshell

field_shell* tmp_fshell

extern

Definition at line 958 of file dlp_field.c.

◆ tmp_fstr

field_struct* tmp_fstr

extern

Definition at line 964 of file dlp_field.c.

◆ tmp_ftet

field_tethered* tmp_ftet

extern

Definition at line 962 of file dlp_field.c.

◆ tmp_mol

molecule* tmp_mol

extern

Definition at line 956 of file dlp_field.c.

◆ tmp_obj_id

field_object_match* tmp_obj_id

extern

Definition at line 1940 of file force_fields.c.

◆ tmp_proj

project* tmp_proj

extern

Definition at line 953 of file dlp_field.c.

◆ tmp_view

glwin* tmp_view

extern

Definition at line 952 of file dlp_field.c.

◆ toviz

tint toviz

extern

Definition at line 75 of file dlp_viz.c.

Data Structures

Macros

Typedefs

Enumerations

Functions

Variables

Detailed Description

Macro Definition Documentation

◆ AMBER94

◆ AMBER96

◆ AMBER98

◆ AMBER99

◆ CFF91

◆ CHARMM22M

◆ CHARMM22P

◆ CHARMM35E

◆ CHARMM36C

◆ CHARMM36G

◆ CHARMM36L

◆ CHARMM36M

◆ CHARMM36N

◆ CHARMM36P

◆ CHARMMSI

◆ COMPASS

◆ CVFF

◆ CVFF_AUG

◆ DL_ANGLES

◆ DL_ANGLES_P

◆ DL_BONDS

◆ DL_BONDS_P

◆ DL_DIHEDRAL

◆ DL_DIHEDRAL_P

◆ DL_ENERGY

◆ DL_EXTERNAL

◆ DL_EXTERNAL_P

◆ DL_FOURBODY

◆ DL_FOURBODY_P

◆ DL_INVERS

◆ DL_INVERS_P

◆ DL_METALS

◆ DL_METALS_P

◆ DL_TERSOFFS

◆ DL_TERSOFFS_P

◆ DL_TETH

◆ DL_TETH_P

◆ DL_THREEBODY

◆ DL_THREEBODY_P

◆ DL_VDW

◆ DL_VDW_P

◆ FANGLES

◆ FANGLES_P

◆ FBONDS

◆ FBONDS_P

◆ FDIHEDRAL

◆ FDIHEDRAL_P

◆ FEXTERNAL

◆ FEXTERNAL_P

◆ FFOURBODY

◆ FFOURBODY_P

◆ FINVERS

◆ FINVERS_P

◆ FMETALS

◆ FMETALS_P

◆ FTERSOFFS

◆ FTERSOFFS_P

◆ FTETH

◆ FTETH_P

◆ FTHREEBODY

◆ FTHREEBODY_P

◆ FVDW

◆ FVDW_P

◆ LA_ANGLES

◆ LA_ANGLES_P

◆ LA_BONDS

◆ LA_BONDS_P

◆ LA_DIHEDRAL

◆ LA_DIHEDRAL_P

◆ LA_ENERGY

◆ LA_EXTERNAL

◆ LA_EXTERNAL_P