/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *\
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
**                                                                                 **
**                                                                                 **
**                                                       **                        **
**                                                       **                        **
**                       *********                       **                        **
**        **********    **********    ***        ***     **                        **
**        **********    **            ****      ****     **      **********        **
**        **            **            **  **  **  **     **      **********        **
**        **            ********      **  **  **  **     **      **                **
**        ******         ********     **    **    **     **      **                **
**        ******               ***    **    **    **     **************            **
**        **     ***     **    **********         **     **************            **
**        **     ***    *****************        ********        **                **
**        ***********   *********     **         *********       **                **
**        ***********    **    **     **         ***    **       **********        **
**               **  **  **    ******            **     **       **********        **
**               **  **  **    ******            ********                          **
**               **    * **    **                *********                         **
**               **    * **    **                **      **                        **
**               **     ***    **********        **      **                        **
**               **     ***    **********        **********                        **
**                                               *********                         **
**                                                                                 **
**                                                                                 **
**                          E N S E M B L E     T O O L S                          **
**                                                                                 **
**                                   Version 2.1                                   **
**                                                                                 **
**                                                                                 **
**                   Principal Investigator: Julie D. Forman-Kay                   **
**                                                                                 **
**                           Author:  Mickaël Krzeminski                           **
**                                                                                 **
**                               Date: November 2012                               **
**                                                                                 **
**                                                                                 **
*************************************************************************************
**                                                                                 **
**                                                                                 **
**   Copyright (C) The Hospital for Sick Children, 2001                            **
**                                                                                 **
**   Distribution of substantively modified versions of this module is prohibited  **
**  without the explicit permission of the copyright holder.                       **
**                                                                                 **
**   Any use of this work or derivative works in whole or in part for any          **
**  commercial purpose or for monetary gain is prohibited.                         **
**                                                                                 **
**                                                                                 **
**                                   NO WARRANTY                                   **
**   This software package is provided 'as is' without warranty of any kind,       **
**  expressed or implied.                                                          **
**                                                                                 **
**                                                                                 **
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
\* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */

#ifndef __STRUCTURES_HEADER__
#define __STRUCTURES_HEADER__


/*
	Structure definitions
*/

typedef unsigned int counter;

typedef char chararray[NTLEN];

// Simple structure that defines an average and a standard deviation
typedef struct
{
	float average;
	float stdv;
} flaver;


typedef struct
{
	unsigned int *list;
	unsigned int nbElements;
} uintlist;


typedef struct
{
	char *fileName;
	char *tmpFileName;
	char *type;
	uint32_t first;
	uint32_t last;
} CSPFileInfo;


typedef struct
{
	float x;
	float y;
	float z;
} coordinates;


typedef struct
{
	int32_t x;
	int32_t y;
	int32_t z;
} int32Coordinates;


typedef struct
{
	int32_t nbAtoms;
	coordinates *atomCoords;
	char **atomHeaders;
} PDBData;


typedef struct
{
	uint32_t nbConfs;
	uint32_t nbAtoms;
	char **atomHeaders;
	coordinates **atomCoords;
} PDBListData;


typedef struct
{
	int32_t nb;
	int32_t *confNb;
} confList;


typedef struct
{
	unsigned int nb;
	int32_t *nbs;
} residueList;


typedef struct
{
	unsigned int nb;
	float *rg;
	flaver mean;
} radiaOfGyration;


typedef struct
{
	int *Helix;
	int *Pihelix;
	int *Helix310;
	int *Strand;
	int *Coil;
	int *Turn;
	int *Bridge;

	unsigned int nbResidues;
} secondaryStructure;


typedef struct
{
	char resn[4];
	chararray *names;
	chararray *types;
	counter nbAtoms;
} residue;


typedef struct
{
	residue *resAtoms;
	counter nbResidues;
} protein;


typedef struct
{
	chararray type;
	double radius;
} typerad;


typedef struct
{
	double *as;
	int icnt1;
	int icnt2;
	counter zsecnb;
	double zres;
	unsigned int FAILED;
} accessSurf;


typedef struct
{
	float r;
	float g;
	float b;
} color;

#endif