/*
- *
- * 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.
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-
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2014, 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.
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* of the License, or (at your option) any later version.
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*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/calcmu.h"
#include <stdio.h>
#include <stdlib.h>
-#include "typedefs.h"
-#include "network.h"
-#include "vec.h"
-#include "gmx_fatal.h"
-#include "physics.h"
-#include "main.h"
-#include "calcmu.h"
-#include "gmx_omp_nthreads.h"
-void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+
+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;
}
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff