/*
- *
- * 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) 2013,2014, 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,
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+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
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+ * 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.
- *
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*/
#ifndef _coulomb_h
#define _coulomb_h
#include <stdio.h>
-#include "typedefs.h"
-#include "types/commrec.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
/* Ewald related stuff */
-void
-init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
- FILE *fp);
+void
+init_ewald_tab(ewald_tab_t *et, const t_inputrec *ir,
+ FILE *fp);
/* initialize the ewald table (as found in the t_forcerec) */
-real
-calc_ewaldcoeff(real rc,real dtol);
+real
+calc_ewaldcoeff_q(real rc, real dtol);
/* Determines the Ewald parameter, both for Ewald and PME */
+extern real calc_ewaldcoeff_lj(real rc, real dtol);
+/* Determines the Ewald parameters for LJ-PME */
real
-do_ewald(FILE *log, gmx_bool bVerbose,
- t_inputrec *ir,
+do_ewald(t_inputrec *ir,
rvec x[], rvec f[],
real chargeA[], real chargeB[],
rvec box,
real lambda, real *dvdlambda,
ewald_tab_t et);
/* Do an Ewald calculation for the long range electrostatics. */
-
-real
-ewald_LRcorrection(FILE *fp,
- int start,int end,
- t_commrec *cr,int thread,t_forcerec *fr,
- real *chargeA,real *chargeB,
- gmx_bool calc_excl_corr,
- t_blocka *excl,rvec x[],
- matrix box,rvec mu_tot[],
- int ewald_geometry,real epsilon_surface,
- rvec *f,tensor vir,
- real lambda,real *dvdlambda);
-/* Calculate the Long range correction to the Ewald sum,
- * due to excluded pairs and/or surface dipole terms.
+
+void
+ewald_LRcorrection(int start, int end,
+ t_commrec *cr, int thread, t_forcerec *fr,
+ real *chargeA, real *chargeB,
+ real *C6A, real *C6B,
+ real *sigmaA, real *sigmaB,
+ real *sigma3A, real *sigma3B,
+ gmx_bool calc_excl_corr,
+ t_blocka *excl, rvec x[],
+ matrix box, rvec mu_tot[],
+ int ewald_geometry, real epsilon_surface,
+ rvec *f, tensor vir_q, tensor vir_lj,
+ real *Vcorr_q, real *Vcorr_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj);
+/* Calculate the Long range correction to the Ewald sums,
+ * electrostatic and/or LJ, due to excluded pairs and/or
+ * surface dipole terms.
*/
real
-ewald_charge_correction(t_commrec *cr,t_forcerec *fr,real lambda,matrix box,
- real *dvdlambda,tensor vir);
+ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
+ real *dvdlambda, tensor vir);
/* Calculate the Long range correction to the Ewald sum,
* due to a net system charge.
* Should only be called on one thread.
*/
-/* Routines to set global constants for speeding up the calculation
- * of potentials and forces.
- */
-void
-set_shift_consts(FILE *log,real r1,real rc,rvec box,
- t_forcerec *fr);
-
#ifdef __cplusplus
}
#endif
-
-#endif
-
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff