/*
- *
+ *
* 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 calc_chargegroup_radii(const gmx_mtop_t *mtop,rvec *x,
- real *rvdw1,real *rvdw2,
- real *rcoul1,real *rcoul2);
- /* This routine calculates the two largest charge group radii in x,
- * separately for VdW and Coulomb interactions.
- */
+void calc_chargegroup_radii(const gmx_mtop_t *mtop, rvec *x,
+ real *rvdw1, real *rvdw2,
+ real *rcoul1, real *rcoul2);
+/* This routine calculates the two largest charge group radii in x,
+ * separately for VdW and Coulomb interactions.
+ */
+
+void calc_cgcm(FILE *log, int cg0, int cg1, t_block *cgs,
+ rvec pos[], rvec cg_cm[]);
+/* Routine to compute centers of geometry of charge groups. No periodicity
+ * is used.
+ */
+
+void put_charge_groups_in_box (FILE *log, int cg0, int cg1,
+ int ePBC, matrix box, t_block *cgs,
+ rvec pos[],
+ rvec cg_cm[]);
+/* This routine puts charge groups in the periodic box, keeping them
+ * together.
+ */
- void calc_cgcm(FILE *log,int cg0,int cg1,t_block *cgs,
- rvec pos[],rvec cg_cm[]);
- /* Routine to compute centers of geometry of charge groups. No periodicity
- * is used.
- */
-
- void put_charge_groups_in_box (FILE *log,int cg0,int cg1,
- int ePBC,matrix box,t_block *cgs,
- rvec pos[],
- rvec cg_cm[]);
- /* This routine puts charge groups in the periodic box, keeping them
- * together.
- */
-
#ifdef __cplusplus
}
#endif
-#endif /* _chargegroup_h */
+#endif /* _chargegroup_h */