cpdb.h

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//
//  cpdb.h
//  cpdb
//
//  Created by Gokhan SELAMET on 28/09/2016.
//  Copyright © 2016 Gokhan SELAMET. All rights reserved.
//

#ifndef cpdb_h
#define cpdb_h


#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>


#define COMMIT_CPDB COMMITSHA1

typedef struct pdb pdb;
typedef struct chain chain;
typedef struct residue residue;
typedef struct atom atom;
//typedef struct cl_float3 cl_float3;

pdb* initPDB(void);
int parsePDB (char *pdbFilePath, pdb *P , char *options);
/*
 by default, parsePDB function do not parse 'Hydrogene' atoms and 'Alternate Location' atoms.
 To parse these atoms you can pass `options` variable with these characters
    h: for parsing hydrogen atoms
    l: for parsing alternate locations
    a: is equal to h and l both on
*/


struct float4
{
    float x;
    float y;
    float z;
    float w;
};
struct float3
{
    float x;
    float y;
    float z;
};
struct int3
{
    int x;
    int y;
    int z;
};
struct int2
{
    int x;
    int y;
};


int writePDB (const char *filename, const pdb *P);
int writeFilePDB (FILE *F, const pdb *P);
int printPDB (pdb *P);
void freePDB (pdb *P);

void appendChaintoPdb (pdb *P, chain newChain);
void appendResiduetoChain (chain *C, residue newResidue);
void appendAtomtoResidue (residue *R, atom newAtom);

atom* getAtom (residue *resA, char *atomType);
float distanceAtom (atom *A, atom*B);
//char isInteract (residue *A, residue *B, float limitDistance, int limitChainDistance);
//int intraInteractionCount (chain *C, float distanceLimit, int limitChainDistance);


struct atom {
    int id;
    int idx;
    char type[5];
    char element[3];
    float3 coor;
    float tfactor, occupancy;
    atom *next, *prev;
    residue *res;
};

struct residue {
    int id;
    int idx;
    char type[5];
    atom *atoms;
    int size;
    int __capacity;
    residue *next, *prev;
};

struct chain {
    char id;
    residue *residues;
    int size;
    int __capacity;
};

struct pdb {
    chain *chains;
    int size;
    int __capacity;
    char name[32];
};




#endif /* cpdb_h */