/*
- *
+ *
* 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:
* Gromacs Runs On Most of All Computer Systems
*/
#include "typedefs.h"
#ifdef __cplusplus
- extern "C" {
+extern "C" {
#endif
-void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
- rvec x[],
- const t_inputrec *ir,
- const gmx_multisim_t *ms,t_oriresdata *od,
- t_state *state);
+void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
+ rvec x[],
+ const t_inputrec *ir,
+ const gmx_multisim_t *ms, t_oriresdata *od,
+ t_state *state);
/* Initializes all the orientation restraint stuff in *od */
real calc_orires_dev(const gmx_multisim_t *ms,
- int nfa,const t_iatom fa[],const t_iparams ip[],
- const t_mdatoms *md,const rvec x[],
- const t_pbc *pbc,t_fcdata *fcd,history_t *hist);
-/*
+ int nfa, const t_iatom fa[], const t_iparams ip[],
+ const t_mdatoms *md, const rvec x[],
+ const t_pbc *pbc, t_fcdata *fcd, history_t *hist);
+/*
* Calculates the time averaged D matrices, the S matrix for each experiment.
* Returns the weighted RMS deviation of the orientation restraints.
*/
* the 3 eigenvectors. The eigenvalues are ordered on magnitude.
*/
-void print_orires_log(FILE *log,t_oriresdata *od);
+void print_orires_log(FILE *log, t_oriresdata *od);
/* Print order parameter, eigenvalues and eigenvectors to the log file */
t_ifunc orires;
/* Does only the orientation restraint force calculation */
-void update_orires_history(t_fcdata *fcd,history_t *hist);
+void update_orires_history(t_fcdata *fcd, history_t *hist);
/* Copy the new time averages that have been calculated in calc_orires_dev */
#ifdef __cplusplus
}
#endif
-#endif /* _orires_h */
+#endif /* _orires_h */