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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_helix.cpp
diff --git
a/src/gromacs/gmxana/gmx_helix.c
b/src/gromacs/gmxana/gmx_helix.cpp
similarity index 98%
rename from
src/gromacs/gmxana/gmx_helix.c
rename to
src/gromacs/gmxana/gmx_helix.cpp
index 17c4f392f460a0d943bdc42e3e55effd98c0c4bd..66e81a9a427bf785c9b7bcd5c6d6ab5da4d11089 100644
(file)
--- a/
src/gromacs/gmxana/gmx_helix.c
+++ b/
src/gromacs/gmxana/gmx_helix.cpp
@@
-36,8
+36,8
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
-#include <
math.
h>
-#include <
string.h
>
+#include <
cmat
h>
+#include <
cstring
>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
@@
-143,9
+143,9
@@
int gmx_helix(int argc, char *argv[])
output_env_t oenv;
char buf[54];
t_trxstatus *status;
output_env_t oenv;
char buf[54];
t_trxstatus *status;
- int natoms, nre
, nre
s;
+ int natoms, nres;
t_bb *bb;
t_bb *bb;
- int i, j,
m, nall, nbb, nca, teller, nSel = 0
;
+ int i, j,
nall, nbb, nca, teller
;
atom_id *bbindex, *caindex, *allindex;
t_topology *top;
int ePBC;
atom_id *bbindex, *caindex, *allindex;
t_topology *top;
int ePBC;
@@
-282,9
+282,9
@@
int gmx_helix(int argc, char *argv[])
{
fprintf(xf[efhRMSA].fp, "%10d %10g\n", r0+i, bb[i].rmsa/bb[i].nrms);
}
{
fprintf(xf[efhRMSA].fp, "%10d %10g\n", r0+i, bb[i].rmsa/bb[i].nrms);
}
- fprintf(xf[efhAHX].fp, "%10d %10g\n", r0+i, (bb[i].nhx*100.0)/
(real )teller
);
+ fprintf(xf[efhAHX].fp, "%10d %10g\n", r0+i, (bb[i].nhx*100.0)/
static_cast<real>(teller)
);
fprintf(xf[efhJCA].fp, "%10d %10g\n",
fprintf(xf[efhJCA].fp, "%10d %10g\n",
- r0+i, 140.3+(bb[i].jcaha/
(double)teller
));
+ r0+i, 140.3+(bb[i].jcaha/
static_cast<double>(teller)
));
}
for (i = 0; (i < efhNR); i++)
}
for (i = 0; (i < efhNR); i++)