/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
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+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
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+ *
* To help us fund GROMACS development, we humbly ask that you cite
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* For more info, check our website at http://www.gromacs.org
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* And Hey:
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*/
#define _genalg_h
typedef struct {
- int np; /* Number of points */
- int atype; /* Atom type */
- int ptype; /* Parameter type */
- real rmin,rmax; /* Minimum and maximum value */
- real dr;
- real rval; /* Current value */
+ int np; /* Number of points */
+ int atype; /* Atom type */
+ int ptype; /* Parameter type */
+ real rmin, rmax; /* Minimum and maximum value */
+ real dr;
+ real rval; /* Current value */
} t_range;
typedef struct {
- int NP,D;
- int strategy;
- int seed;
- int ipop,gen; /* Current population member and generation */
- int imin; /* Member with lowest energy */
- real CR,FF;
- real **pold,**pnew; /* Old and new populations */
- real *best,*bestit,*cost,*tmp,*msf,*energy;
- tensor *pres;
- rvec *scale;
+ int NP, D;
+ int strategy;
+ int seed;
+ int ipop, gen; /* Current population member and generation */
+ int imin; /* Member with lowest energy */
+ real CR, FF;
+ real **pold, **pnew; /* Old and new populations */
+ real *best, *bestit, *cost, *tmp, *msf, *energy;
+ tensor *pres;
+ rvec *scale;
} t_genalg;
-enum { eseSIGMA, eseEPSILON, eseBHAMA, eseBHAMB, eseBHAMC,
- eseCELLX, eseCELLY, eseCELLZ, eseNR };
+enum {
+ eseSIGMA, eseEPSILON, eseBHAMA, eseBHAMB, eseBHAMC,
+ eseCELLX, eseCELLY, eseCELLZ, eseNR
+};
-extern real value_rand(t_range *r,int *seed);
+extern real value_rand(t_range *r, int *seed);
-extern t_genalg *init_ga(FILE *fplog,const char *infile,int D,t_range range[]);
+extern t_genalg *init_ga(FILE *fplog, const char *infile, int D, t_range range[]);
-extern void update_ga(FILE *fpout_ptr,t_range range[],t_genalg *ga);
+extern void update_ga(FILE *fpout_ptr, t_range range[], t_genalg *ga);
-extern gmx_bool print_ga(FILE *fp,t_genalg *ga,real msf,tensor pres,rvec scale,
- real energy,t_range range[],real tol);
+extern gmx_bool print_ga(FILE *fp, t_genalg *ga, real msf, tensor pres, rvec scale,
+ real energy, t_range range[], real tol);
-extern real cost(tensor P,real MSF,real energy);
+extern real cost(tensor P, real MSF, real energy);
#endif