*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
{
vec[m] += gmx::square(x[index[i]][m]);
}
- vec[m] = std::sqrt(vec[m] / isize);
+ vec[m] = std::sqrt(vec[m] / static_cast<real>(isize));
/* calculate scaling constants */
vec[m] = 1.0 / (std::sqrt(3.0) * vec[m]);
}
}
if (bFile2)
{
- rmsd_avg /= tel_mat*tel_mat2;
+ rmsd_avg /= static_cast<real>(tel_mat)*static_cast<real>(tel_mat2);
}
else
{
{
mx = gmx::roundToInt(std::log(static_cast<real>(mx))*delta_scalex);
}
- my = gmx::roundToInt(rmsd_mat[i][j]*delta_scaley*del_lev);
+ my = gmx::roundToInt(rmsd_mat[i][j]*delta_scaley*static_cast<real>(del_lev));
delta_tot[mx] += 1.0;
if ((rmsd_mat[i][j] >= 0) && (rmsd_mat[i][j] <= delta_maxy))
{
}
for (i = 0; i < del_lev+1; i++)
{
- del_yaxis[i] = delta_maxy*i/del_lev;
+ del_yaxis[i] = delta_maxy*static_cast<real>(i)/static_cast<real>(del_lev);
}
sprintf(buf, "%s %s vs. delta t", gn_rms[0], whatname[ewhat]);
fp = gmx_ffopen("delta.xpm", "w");
fp = xvgropen(opt2fn("-a", NFILE, fnm), buf, "Residue", buf2, oenv);
for (j = 0; (j < nrms); j++)
{
- fprintf(fp, "%10d %10g\n", j, rlstot/teller);
+ fprintf(fp, "%10d %10g\n", j, rlstot/static_cast<real>(teller));
}
xvgrclose(fp);
}
fp = xvgropen("aver.xvg", gn_rms[0], "Residue", whatxvglabel[ewhat], oenv);
for (j = 0; (j < irms[0]); j++)
{
- fprintf(fp, "%10d %10g\n", j, rlsnorm[j]/teller);
+ fprintf(fp, "%10d %10g\n", j, rlsnorm[j]/static_cast<real>(teller));
}
xvgrclose(fp);
}