ensemble Struct Reference

#include <molecules.h>

Collaboration diagram for ensemble:

List of all members.

Public Attributes
int	i
	index
char *	N
	name
char *	T
	type
char *	D
	free-form descriptor
double	mass
	mass of ensemble
coord_3D	COM
	center of mass
int	nm
	number of molecule structures
molecule *	m
	nm of these
int	nA
	number of assembly structures
assembly **	A
	nA of these
int	nBOX
	Number of box_info structures defined.
boxinfo *	BOX
	The nBOX structures.
int	nPRM
	number of parameter sets
parameter_set **	PRM
	pointer to parameter sets
int	nOD
	number of other descriptors
char **	OD
	the nOD descriptors
int	nensi
	number of ensemble indices
ensindex *	ensi
	list of ensemble indices
int	nVP
	number of void pointers
void *	VP
	void pointers

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Detailed Description

Definition at line 333 of file molecules.h.

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Member Data Documentation

assembly** ensemble::A

nA of these

Definition at line 343 of file molecules.h.

Referenced by add_assembly_to_ensemble(), and initialize_ensemble().

boxinfo* ensemble::BOX

The nBOX structures.

Definition at line 345 of file molecules.h.

coord_3D ensemble::COM

center of mass

Definition at line 339 of file molecules.h.

Referenced by initialize_ensemble(), and set_ensemble_COM().

char* ensemble::D

free-form descriptor

Definition at line 337 of file molecules.h.

ensindex* ensemble::ensi

list of ensemble indices

Definition at line 352 of file molecules.h.

int ensemble::i

index

Definition at line 334 of file molecules.h.

Referenced by initialize_ensemble().

molecule* ensemble::m

nm of these

Definition at line 341 of file molecules.h.

Referenced by add_assembly_to_ensemble(), get_ensemble_COM(), get_ensemble_PDB_ATOM_lines(), get_moiety_selection_assembly(), initialize_ensemble(), set_ensemble_COM(), and translate_ensemble_by_XYZ().

double ensemble::mass

mass of ensemble

Definition at line 338 of file molecules.h.

Referenced by get_ensemble_COM(), initialize_ensemble(), and set_ensemble_COM().

char* ensemble::N

name

Definition at line 335 of file molecules.h.

int ensemble::nA

number of assembly structures

Definition at line 342 of file molecules.h.

Referenced by add_assembly_to_ensemble(), deallocateEnsemble(), and initialize_ensemble().

int ensemble::nBOX

Number of box_info structures defined.

Definition at line 344 of file molecules.h.

Referenced by deallocateEnsemble(), and initialize_ensemble().

int ensemble::nensi

number of ensemble indices

Definition at line 351 of file molecules.h.

int ensemble::nm

number of molecule structures

Definition at line 340 of file molecules.h.

Referenced by add_assembly_to_ensemble(), deallocateEnsemble(), get_ensemble_COM(), get_ensemble_PDB_ATOM_lines(), get_moiety_selection_assembly(), initialize_ensemble(), normalize_ensemble_vectors(), set_ensemble_COM(), set_ensemble_molindexes(), and translate_ensemble_by_XYZ().

int ensemble::nOD

number of other descriptors

Definition at line 349 of file molecules.h.

Referenced by deallocateEnsemble().

int ensemble::nPRM

number of parameter sets

Definition at line 347 of file molecules.h.

Referenced by deallocateEnsemble().

int ensemble::nVP

number of void pointers

Definition at line 353 of file molecules.h.

Referenced by initialize_ensemble().

char** ensemble::OD

the nOD descriptors

Definition at line 350 of file molecules.h.

parameter_set** ensemble::PRM

pointer to parameter sets

Definition at line 348 of file molecules.h.

char* ensemble::T

type

Definition at line 336 of file molecules.h.

void* ensemble::VP

void pointers

Definition at line 354 of file molecules.h.

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

• inc/molecules.h