dockinfo Struct Reference

#include <molecules.h>

Collaboration diagram for dockinfo:

List of all members.

Public Attributes
int	i
	index
int	n
	number of docked structures represented
int	numClusters
int *	clusterRank
coord_3D	RC
coord_3D *	TR
	reference coordinate ; translation for docked structure
vectormag_3D *	Q
vectormag_3D *	QN
vectormag_3D *	QN0
	NOTE!! do -not- use typical vectormag_3D functions on these structures.
int	nTors
	Number of Torsions.
double *	Tors
	nTors torsions
double *	eFEB
	Estimated Free Energy of Binding, kcal/mol [=(1)+(3)].
double *	eKi
double *	Tmp
	Estimated Inhibition Constant, Ki & temperature, Kelvin.
double *	fDE
	Final Docked Energy, kcal/mol [=(1)+(2)] or [=(1)+(2)+(3)-(4)].
double *	fIE
	(1) Final Intermolecular Energy
double *	fIEL
	(2) Final Internal Energy of Ligand
double *	TFE
	(3) Torsional Free Energy
double *	USE
	(4) Unbound System's Energy <Autodock 4.0 only>
int	nDIH
	number of dihedrals
double *	DIH
	the dihedrals
char *	D
	Free-form descriptor for the set.
char *	DOCK_PROGRAM
	The docking program used, if known and relevant.
char *	VERSION
	The version, or similar indentifier, of the above program.
molecule	M
	to hold molecule info about the initial/docked structures

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Detailed Description

Definition at line 263 of file molecules.h.

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Member Data Documentation

int* dockinfo::clusterRank

Definition at line 267 of file molecules.h.

Referenced by load_dlg_mol().

char* dockinfo::D

Free-form descriptor for the set.

Definition at line 282 of file molecules.h.

double* dockinfo::DIH

the dihedrals

Definition at line 281 of file molecules.h.

char* dockinfo::DOCK_PROGRAM

The docking program used, if known and relevant.

Definition at line 283 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::eFEB

Estimated Free Energy of Binding, kcal/mol [=(1)+(3)].

Definition at line 273 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::eKi

Definition at line 274 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::fDE

Final Docked Energy, kcal/mol [=(1)+(2)] or [=(1)+(2)+(3)-(4)].

Definition at line 275 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::fIE

(1) Final Intermolecular Energy

Definition at line 276 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::fIEL

(2) Final Internal Energy of Ligand

Definition at line 277 of file molecules.h.

Referenced by load_dlg_mol().

int dockinfo::i

index

Definition at line 264 of file molecules.h.

Referenced by load_dlg_mol().

molecule dockinfo::M

to hold molecule info about the initial/docked structures

Definition at line 285 of file molecules.h.

Referenced by load_dlg_mol().

int dockinfo::n

number of docked structures represented

Definition at line 265 of file molecules.h.

Referenced by load_dlg_mol().

int dockinfo::nDIH

number of dihedrals

Definition at line 280 of file molecules.h.

int dockinfo::nTors

Number of Torsions.

Definition at line 271 of file molecules.h.

int dockinfo::numClusters

Definition at line 266 of file molecules.h.

Referenced by load_dlg_mol().

vectormag_3D* dockinfo::Q

Definition at line 269 of file molecules.h.

Referenced by load_dlg_mol().

vectormag_3D * dockinfo::QN

Definition at line 269 of file molecules.h.

Referenced by load_dlg_mol().

vectormag_3D * dockinfo::QN0

NOTE!! do -not- use typical vectormag_3D functions on these structures.

Quaternion x,y,z,w ; Quaternion nx,ny,nz,angle

Definition at line 269 of file molecules.h.

Referenced by load_dlg_mol().

coord_3D dockinfo::RC

Definition at line 268 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::TFE

(3) Torsional Free Energy

Definition at line 278 of file molecules.h.

Referenced by load_dlg_mol().

double * dockinfo::Tmp

Estimated Inhibition Constant, Ki & temperature, Kelvin.

Definition at line 274 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::Tors

nTors torsions

Definition at line 272 of file molecules.h.

coord_3D * dockinfo::TR

reference coordinate ; translation for docked structure

Definition at line 268 of file molecules.h.

Referenced by load_dlg_mol().

double* dockinfo::USE

(4) Unbound System's Energy <Autodock 4.0 only>

Definition at line 279 of file molecules.h.

Referenced by load_dlg_mol().

char* dockinfo::VERSION

The version, or similar indentifier, of the above program.

Definition at line 284 of file molecules.h.

Referenced by load_dlg_mol().

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The documentation for this struct was generated from the following file:

• inc/molecules.h