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barparser.h
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barparser.h
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/*=================================================================*/
/*= barparser.h =*/
/*= header file for parsing bar-files etc. =*/
/*= --------------------------------------------------------- =*/
/*= Last changed Time-stamp: <2006-11-25 22:47:42 mtw> =*/
/*= $Id: barparser.h,v 1.12 2006/11/27 13:46:29 mtw Exp $ =*/
/*= --------------------------------------------------------- =*/
/*= (c) Michael Thomas Wolfinger =*/
/*= mtw@tbi.univie.ac.at =*/
/*= treekin =*/
/*=================================================================*/
#ifndef _BARPARSER_H_
#define _BARPARSER_H_
/* structures */
typedef struct _BarData { /* structure for bar-file */
double energy;
double ediff;
int father;
int number;
double bsize; /* # of structures in this lmin == basin size */
double eff_bsize; /* bsize without children */
double fathers_bsize; /* bsize of father at merging-time */
double F; /* free energy of lmin i and its children */
double F_eff; /* free engery of lmin (alone) */
double Z; /* partition function of lmin */
double Z_eff; /* Z of lmin (alone) */
double Gr_bsize; /* gradient basin size */
double FGr; /* F of gradient basin */
} BarData;
typedef struct _TypeDegSaddle { /* structure for processing degeneracy */
double energy; /* energy of saddle */
int cc; /* # of structures in that particular connected component */
int list[100]; /* string containing lmins which are connected by the saddle */
} TypeDegSaddle;
typedef struct _SubInfo { /* struct containing info on all subopt structures */
double energy; /* just needed in FULL process */
int ag; /* associated gradient basin */
} SubInfo;
SubInfo *E;
/* functions */
int ParseBarfile (FILE *fp, BarData **lmin);
int ParseInfile(FILE *infile_fp, FILE *mr_FP, double **microrates);
int ParseSaddleFile(TypeDegSaddle **my_saddle);
int ParseRatesFile(FILE *rates_FP, double **Raten, int nstates, int max);
// visualisation
void VisualizeRates(char *filename, double *R, BarData *Data, int dim);
#endif
/* End of file */