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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_genpr.cpp
diff --git
a/src/gromacs/gmxana/gmx_genpr.c
b/src/gromacs/gmxana/gmx_genpr.cpp
similarity index 98%
rename from
src/gromacs/gmxana/gmx_genpr.c
rename to
src/gromacs/gmxana/gmx_genpr.cpp
index 6d275cfa83969abfd17c381e86289f614665406e..579721d4579921fe69aa68b61d40c298344dfc7e 100644
(file)
--- a/
src/gromacs/gmxana/gmx_genpr.c
+++ b/
src/gromacs/gmxana/gmx_genpr.cpp
@@
-36,8
+36,10
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
-#include <math.h>
-#include <string.h>
+#include <cmath>
+#include <cstring>
+
+#include <algorithm>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
@@
-220,13
+222,13
@@
int gmx_genpr(int argc, char *argv[])
{
if (disre_frac > 0)
{
{
if (disre_frac > 0)
{
- dd = min(disre_dist, disre_frac*d);
+ dd =
std::
min(disre_dist, disre_frac*d);
}
else
{
dd = disre_dist;
}
}
else
{
dd = disre_dist;
}
- lo =
max(0
, d-dd);
+ lo =
std::max(static_cast<real>(0.0)
, d-dd);
hi = d+dd;
fprintf(out, "%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
ind_grp[i]+1, ind_grp[j]+1, 1, k, 1,
hi = d+dd;
fprintf(out, "%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
ind_grp[i]+1, ind_grp[j]+1, 1, k, 1,