/*
- *
+ *
* 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.
- *
+ *
* 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
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* GRoups of Organic Molecules in ACtion for Science
*/
/* data type */
typedef struct
{
- real f,fprev,x,xprev;
- int iter_i;
+ real f, fprev, x, xprev;
+ int iter_i;
gmx_bool bIterationActive;
- real allrelerr[MAXITERCONST+2];
- int num_close; /* number of "close" violations, caused by limited precision. */
+ real allrelerr[MAXITERCONST+2];
+ int num_close; /* number of "close" violations, caused by limited precision. */
} gmx_iterate_t;
-void gmx_iterate_init(gmx_iterate_t *iterate,gmx_bool bIterate);
+void gmx_iterate_init(gmx_iterate_t *iterate, gmx_bool bIterate);
-gmx_bool done_iterating(const t_commrec *cr,FILE *fplog, int nsteps, gmx_iterate_t *iterate, gmx_bool bFirstIterate, real fom, real *newf);
+gmx_bool done_iterating(const t_commrec *cr, FILE *fplog, int nsteps, gmx_iterate_t *iterate, gmx_bool bFirstIterate, real fom, real *newf);
#ifdef __cplusplus
}