/*
- *
+ *
* 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
*/
/* Ewald related stuff */
-void
+void
init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
- FILE *fp);
+ FILE *fp);
/* initialize the ewald table (as found in the t_forcerec) */
-real
-calc_ewaldcoeff(real rc,real dtol);
+real
+calc_ewaldcoeff(real rc, real dtol);
/* Determines the Ewald parameter, both for Ewald and PME */
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);
+ 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.
*/
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);
+void
+set_shift_consts(FILE *log, real r1, real rc, rvec box,
+ t_forcerec *fr);
#ifdef __cplusplus
}
#endif
-
-#endif
-
+#endif