/*
- *
+ *
* 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:
* GROwing Monsters And Cloning Shrimps
*/
#include "calcmu.h"
#include "gmx_omp_nthreads.h"
-void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
+void calc_mu(int start, int homenr, rvec x[], real q[], real qB[],
int nChargePerturbed,
- dvec mu,dvec mu_B)
+ dvec mu, dvec mu_B)
{
- int i,end,m;
+ int i, end, m;
double mu_x, mu_y, mu_z;
end = start + homenr;
mu_x = mu_y = mu_z = 0.0;
#pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
- num_threads(gmx_omp_nthreads_get(emntDefault))
- for(i=start; i<end; i++)
+ num_threads(gmx_omp_nthreads_get(emntDefault))
+ for (i = start; i < end; i++)
{
mu_x += q[i]*x[i][XX];
mu_y += q[i]*x[i][YY];
mu[YY] = mu_y;
mu[ZZ] = mu_z;
- for(m=0; (m<DIM); m++)
+ for (m = 0; (m < DIM); m++)
{
mu[m] *= ENM2DEBYE;
}
{
mu_x = mu_y = mu_z = 0.0;
#pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
- num_threads(gmx_omp_nthreads_get(emntDefault))
- for(i=start; i<end; i++)
+ num_threads(gmx_omp_nthreads_get(emntDefault))
+ for (i = start; i < end; i++)
{
- mu_x += qB[i]*x[i][XX];
- mu_y += qB[i]*x[i][YY];
- mu_z += qB[i]*x[i][ZZ];
+ mu_x += qB[i]*x[i][XX];
+ mu_y += qB[i]*x[i][YY];
+ mu_z += qB[i]*x[i][ZZ];
}
mu_B[XX] = mu_x * ENM2DEBYE;
mu_B[YY] = mu_y * ENM2DEBYE;
}
else
{
- copy_dvec(mu,mu_B);
+ copy_dvec(mu, mu_B);
}
}
-gmx_bool read_mu(FILE *fp,rvec mu,real *vol)
+gmx_bool read_mu(FILE *fp, rvec mu, real *vol)
{
/* For backward compatibility */
real mmm[4];
- if (fread(mmm,(size_t)(4*sizeof(real)),1,fp) != 1)
+ if (fread(mmm, (size_t)(4*sizeof(real)), 1, fp) != 1)
{
return FALSE;
}
- copy_rvec(mmm,mu);
+ copy_rvec(mmm, mu);
*vol = mmm[3];
return TRUE;
}
-