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averaging.h
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averaging.h
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/*
* averaging.h
*
* Created on: 14.9.2011
* Author: Zdenek Tosner
*/
#ifndef AVERAGING_H_
#define AVERAGING_H_
#include <tcl.h>
#include "sim.h"
typedef struct _Ave_elem {
int par_type, nuc1, nuc2, val_type;
char *txt;
double *data;
} Ave_elem;
/*
* par_type key-code:
* ------------------
* 0 ... par(*)
* 1 ... shift
* 2 ... dipole
* 3 ... jcoupling
* 4 ... quadrupole
*
* val_type key-code:
* ------------------
* 0 ... not specified
* 1 ... iso
* 2 ... aniso
* 3 ... eta
* 4 ... alpha
* 5 ... beta
* 6 ... gamma
*/
void read_averaging_file(Tcl_Interp *interp, Sim_info *sim, Ave_elem **aveptr, double **weightprt, int *Npar, int *Nval);
void free_averaging_data(Ave_elem **avestruct,int Navepar);
void set_averaging_parameters(Sim_info *sim,Sim_wsp *wsp,Ave_elem *ave_struct,int Navepar,int ave_start);
#endif /* AVERAGING_H_ */