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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_lie.cpp
diff --git
a/src/gromacs/gmxana/gmx_lie.c
b/src/gromacs/gmxana/gmx_lie.cpp
similarity index 93%
rename from
src/gromacs/gmxana/gmx_lie.c
rename to
src/gromacs/gmxana/gmx_lie.cpp
index 8407637a6aa7fbb74ef53e4bd2b44513815a72d2..c5fb1dd3160b53db08d8e21679ecda4c3d44f9a1 100644
(file)
--- a/
src/gromacs/gmxana/gmx_lie.c
+++ b/
src/gromacs/gmxana/gmx_lie.cpp
@@
-36,10
+36,10
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
-#include <
math.
h>
-#include <
stdio.h
>
-#include <
stdlib.h
>
-#include <
string.h
>
+#include <
cmat
h>
+#include <
cstdio
>
+#include <
cstdlib
>
+#include <
cstring
>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
@@
-70,7
+70,7
@@
static t_liedata *analyze_names(int nre, gmx_enxnm_t *names, const char *ligand)
/* Skip until we come to pressure */
for (i = 0; (i < F_NRE); i++)
{
/* Skip until we come to pressure */
for (i = 0; (i < F_NRE); i++)
{
- if (strcmp(names[i].name, interaction_function[F_PRES].longname) == 0)
+ if (st
d::st
rcmp(names[i].name, interaction_function[F_PRES].longname) == 0)
{
break;
}
{
break;
}
@@
-81,16
+81,16
@@
static t_liedata *analyze_names(int nre, gmx_enxnm_t *names, const char *ligand)
snew(ld, 1);
for (; (i < nre); i++)
{
snew(ld, 1);
for (; (i < nre); i++)
{
- if ((strstr(names[i].name, ligand) != NULL) &&
- (strstr(names[i].name, self) == NULL))
+ if ((st
d::st
rstr(names[i].name, ligand) != NULL) &&
+ (st
d::st
rstr(names[i].name, self) == NULL))
{
{
- if (strstr(names[i].name, "LJ") != NULL)
+ if (st
d::st
rstr(names[i].name, "LJ") != NULL)
{
ld->nlj++;
srenew(ld->lj, ld->nlj);
ld->lj[ld->nlj-1] = i;
}
{
ld->nlj++;
srenew(ld->lj, ld->nlj);
ld->lj[ld->nlj-1] = i;
}
- else if (strstr(names[i].name, "Coul") != NULL)
+ else if (st
d::st
rstr(names[i].name, "Coul") != NULL)
{
ld->nqq++;
srenew(ld->qq, ld->nqq);
{
ld->nqq++;
srenew(ld->qq, ld->nqq);
@@
-166,7
+166,6
@@
int gmx_lie(int argc, char *argv[])
FILE *out;
int nre, nframes = 0, ct = 0;
ener_file_t fp;
FILE *out;
int nre, nframes = 0, ct = 0;
ener_file_t fp;
- gmx_bool bCont;
t_liedata *ld;
gmx_enxnm_t *enm = NULL;
t_enxframe *fr;
t_liedata *ld;
gmx_enxnm_t *enm = NULL;
t_enxframe *fr;
@@
-213,7
+212,7
@@
int gmx_lie(int argc, char *argv[])
if (nframes > 0)
{
printf("DGbind = %.3f (%.3f)\n", lieaver/nframes,
if (nframes > 0)
{
printf("DGbind = %.3f (%.3f)\n", lieaver/nframes,
- sqrt(lieav2/nframes-sqr(lieaver/nframes)));
+ s
td::s
qrt(lieav2/nframes-sqr(lieaver/nframes)));
}
do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy");
}
do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy");