/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
*
- *
+ *
* 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:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#include <stdlib.h>
#include "typedefs.h"
-static int div_nsteps(int nsteps,int nst)
+static int div_nsteps(int nsteps, int nst)
{
if (nst > 0)
{
}
}
-double compute_io(t_inputrec *ir,int natoms,gmx_groups_t *groups,
- int nrener,int nrepl)
+double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
+ int nrener, int nrepl)
{
- int nsteps = ir->nsteps;
- int i,nxtcatoms=0;
- int nstx,nstv,nstf,nste,nstlog,nstxtc,nfep=0;
+ int nsteps = ir->nsteps;
+ int i, nxtcatoms = 0;
+ int nstx, nstv, nstf, nste, nstlog, nstxtc, nfep = 0;
double cio;
- nstx = div_nsteps(nsteps,ir->nstxout);
- nstv = div_nsteps(nsteps,ir->nstvout);
- nstf = div_nsteps(nsteps,ir->nstfout);
- nstxtc = div_nsteps(nsteps,ir->nstxtcout);
+ nstx = div_nsteps(nsteps, ir->nstxout);
+ nstv = div_nsteps(nsteps, ir->nstvout);
+ nstf = div_nsteps(nsteps, ir->nstfout);
+ nstxtc = div_nsteps(nsteps, ir->nstxtcout);
if (ir->nstxtcout > 0)
{
- for(i=0; i<natoms; i++)
+ for (i = 0; i < natoms; i++)
{
if (groups->grpnr[egcXTC] == NULL || groups->grpnr[egcXTC][i] == 0)
{
}
}
}
- nstlog = div_nsteps(nsteps,ir->nstlog);
+ nstlog = div_nsteps(nsteps, ir->nstlog);
/* We add 2 for the header */
- nste = div_nsteps(2+nsteps,ir->nstenergy);
+ nste = div_nsteps(2+nsteps, ir->nstenergy);
cio = 80*natoms;
cio += (nstx+nstf+nstv)*sizeof(real)*(3.0*natoms);
cio += nstxtc*(14*4 + nxtcatoms*5.0); /* roughly 5 bytes per atom */
- cio += nstlog*(nrener*16*2.0); /* 16 bytes per energy term plus header */
+ cio += nstlog*(nrener*16*2.0); /* 16 bytes per energy term plus header */
/* t_energy contains doubles, but real is written to edr */
cio += (1.0*nste)*nrener*3*sizeof(real);
if ((ir->efep != efepNO || ir->bSimTemp) && (ir->fepvals->nstdhdl > 0))
{
- int ndh=ir->fepvals->n_lambda;
- int ndhdl=0;
- int nchars=0;
+ int ndh = ir->fepvals->n_lambda;
+ int ndhdl = 0;
+ int nchars = 0;
- for (i=0;i<efptNR;i++)
+ for (i = 0; i < efptNR; i++)
{
if (ir->fepvals->separate_dvdl[i])
{
- ndhdl+=1;
+ ndhdl += 1;
}
}
- if (ir->fepvals->separate_dhdl_file==esepdhdlfileYES)
+ if (ir->fepvals->separate_dhdl_file == esepdhdlfileYES)
{
nchars = 8 + ndhdl*8 + ndh*10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
if (ir->expandedvals->elmcmove > elmcmoveNO)
{
nchars += 5; /* alchemical state */
}
-
+
if (ir->fepvals->bPrintEnergy)
{
nchars += 12; /* energy for dhdl */
}
- cio += div_nsteps(nsteps,ir->fepvals->nstdhdl)*nchars;
+ cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*nchars;
}
else
{
ndh_tot += 1;
}
/* as data blocks: 1 real per dH point */
- cio += div_nsteps(nsteps,ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
+ cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
}
else
{
/* as histograms: dh_hist_size ints per histogram */
- cio += div_nsteps(nsteps,ir->nstenergy)*
+ cio += div_nsteps(nsteps, ir->nstenergy)*
sizeof(int)*ir->fepvals->dh_hist_size*ndh;
}
}
}
if (ir->pull != NULL)
{
- cio += div_nsteps(nsteps,ir->pull->nstxout)*20; /* roughly 20 chars per line */
- cio += div_nsteps(nsteps,ir->pull->nstfout)*20; /* roughly 20 chars per line */
- }
+ cio += div_nsteps(nsteps, ir->pull->nstxout)*20; /* roughly 20 chars per line */
+ cio += div_nsteps(nsteps, ir->pull->nstfout)*20; /* roughly 20 chars per line */
+ }
return cio*nrepl/(1024*1024);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff