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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_trjorder.cpp
diff --git
a/src/gromacs/gmxana/gmx_trjorder.c
b/src/gromacs/gmxana/gmx_trjorder.cpp
similarity index 98%
rename from
src/gromacs/gmxana/gmx_trjorder.c
rename to
src/gromacs/gmxana/gmx_trjorder.cpp
index 8b9e56ad9a7c0cf6721738911ed8338576216f13..70c8d7f4b644a0c3067775a3873dcd877e96a84a 100644
(file)
--- a/
src/gromacs/gmxana/gmx_trjorder.c
+++ b/
src/gromacs/gmxana/gmx_trjorder.cpp
@@
-36,9
+36,9
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
-#include <
math.
h>
-#include <
stdlib.h
>
-#include <
string.h
>
+#include <
cmat
h>
+#include <
cstdlib
>
+#include <
cstring
>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
@@
-260,7
+260,7
@@
int gmx_trjorder(int argc, char *argv[])
xsol[i][d] += mass*x[sa][d];
}
}
xsol[i][d] += mass*x[sa][d];
}
}
- svmul(1/totmass, xsol[i], xsol[i]);
+ svmul(1
.0
/totmass, xsol[i], xsol[i]);
}
}
else
}
}
else
@@
-318,7
+318,6
@@
int gmx_trjorder(int argc, char *argv[])
sr = ind_ref[j];
for (i = 0; (i < nwat); i++)
{
sr = ind_ref[j];
for (i = 0; (i < nwat); i++)
{
- sa = ind_sol[na*i];
pbc_dx(&pbc, x[sr], xsol[i], dx);
n2 = norm2(dx);
if (n2 < order[i].d2)
pbc_dx(&pbc, x[sr], xsol[i], dx);
n2 = norm2(dx);
if (n2 < order[i].d2)
@@
-359,7
+358,7
@@
int gmx_trjorder(int argc, char *argv[])
{
for (j = 0; (j < na); j++)
{
{
for (j = 0; (j < na); j++)
{
- top.atoms.pdbinfo[order[i].i+j].bfac = sqrt(order[i].d2);
+ top.atoms.pdbinfo[order[i].i+j].bfac = s
td::s
qrt(order[i].d2);
}
}
}
}
}
}