/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* 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.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, 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 http://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
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _chargegroup_h
#define _chargegroup_h
-#include "sysstuff.h"
-#include "typedefs.h"
+#include <stdio.h>
+
+#include "gromacs/math/vectypes.h"
+#include "gromacs/utility/real.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.
- */
+struct gmx_mtop_t;
+struct t_block;
+
+void calc_chargegroup_radii(const struct 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, struct 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, struct 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 */