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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_eneconv.cpp
diff --git
a/src/gromacs/gmxana/gmx_eneconv.c
b/src/gromacs/gmxana/gmx_eneconv.cpp
similarity index 97%
rename from
src/gromacs/gmxana/gmx_eneconv.c
rename to
src/gromacs/gmxana/gmx_eneconv.cpp
index f04541ca90d32da08676ddacd812a2173d2f2456..e5cc4ab9124003797df6a1fd1a16809856ba565d 100644
(file)
--- a/
src/gromacs/gmxana/gmx_eneconv.c
+++ b/
src/gromacs/gmxana/gmx_eneconv.cpp
@@
-36,9
+36,11
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
-#include <math.h>
-#include <stdlib.h>
-#include <string.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include <algorithm>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
@@
-148,7
+150,7
@@
static int scan_ene_files(char **fnms, int nfiles,
real *readtime, real *timestep, int *nremax)
{
/* Check number of energy terms and start time of all files */
real *readtime, real *timestep, int *nremax)
{
/* Check number of energy terms and start time of all files */
- int f,
i,
nre, nremin = 0, nresav = 0;
+ int f, nre, nremin = 0, nresav = 0;
ener_file_t in;
real t1, t2;
char inputstring[STRLEN];
ener_file_t in;
real t1, t2;
char inputstring[STRLEN];
@@
-178,8
+180,8
@@
static int scan_ene_files(char **fnms, int nfiles,
}
else
{
}
else
{
- nremin = min(nremin, fr->nre);
- *nremax = max(*nremax, fr->nre);
+ nremin =
std::
min(nremin, fr->nre);
+ *nremax =
std::
max(*nremax, fr->nre);
if (nre != nresav)
{
fprintf(stderr,
if (nre != nresav)
{
fprintf(stderr,
@@
-253,7
+255,7
@@
static void edit_files(char **fnms, int nfiles, real *readtime,
{
gmx_fatal(FARGS, "Error reading user input");
}
{
gmx_fatal(FARGS, "Error reading user input");
}
- inputstring[strlen(inputstring)-1] = 0;
+ inputstring[st
d::st
rlen(inputstring)-1] = 0;
if (inputstring[0] == 'c' || inputstring[0] == 'C')
{
if (inputstring[0] == 'c' || inputstring[0] == 'C')
{
@@
-468,7
+470,7
@@
static void update_ee_sum(int nre,
fr->ener[i].eav +
dsqr(ee_sum[i].esum/nsum
- (ee_sum[i].esum + fr->ener[i].esum)/(nsum + fr->nsum))*
fr->ener[i].eav +
dsqr(ee_sum[i].esum/nsum
- (ee_sum[i].esum + fr->ener[i].esum)/(nsum + fr->nsum))*
- nsum*(nsum + fr->nsum)/
(double)fr->nsum
;
+ nsum*(nsum + fr->nsum)/
static_cast<double>(fr->nsum)
;
ee_sum[i].esum += fr->ener[i].esum;
}
}
ee_sum[i].esum += fr->ener[i].esum;
}
}
@@
-521,14
+523,13
@@
int gmx_eneconv(int argc, char *argv[])
t_enxframe *fr, *fro;
gmx_int64_t ee_sum_step = 0, ee_sum_nsteps, ee_sum_nsum;
t_energy *ee_sum;
t_enxframe *fr, *fro;
gmx_int64_t ee_sum_step = 0, ee_sum_nsteps, ee_sum_nsum;
t_energy *ee_sum;
- gmx_int64_t lastfilestep, laststep, startstep
, startstep
_file = 0;
+ gmx_int64_t lastfilestep, laststep, startstep_file = 0;
int noutfr;
int noutfr;
- int nre, nremax, this_nre, nfile, f, i,
j,
kkk, nset, *set = NULL;
+ int nre, nremax, this_nre, nfile, f, i, kkk, nset, *set = NULL;
double last_t;
char **fnms;
double last_t;
char **fnms;
- real *readtime, *settime, timestep, t1, tadjust;
- char inputstring[STRLEN], *chptr, buf[22], buf2[22], buf3[22];
- gmx_bool ok;
+ real *readtime, *settime, timestep, tadjust;
+ char buf[22], buf2[22];
int *cont_type;
gmx_bool bNewFile, bFirst, bNewOutput;
output_env_t oenv;
int *cont_type;
gmx_bool bNewFile, bFirst, bNewOutput;
output_env_t oenv;
@@
-583,7
+584,7
@@
int gmx_eneconv(int argc, char *argv[])
timestep = 0.0;
snew(fnms, argc);
lastfilestep = 0;
timestep = 0.0;
snew(fnms, argc);
lastfilestep = 0;
- laststep =
startstep =
0;
+ laststep = 0;
nfile = opt2fns(&fnms, "-f", NFILE, fnm);
nfile = opt2fns(&fnms, "-f", NFILE, fnm);
@@
-690,7
+691,6
@@
int gmx_eneconv(int argc, char *argv[])
if (bFirst)
{
bFirst = FALSE;
if (bFirst)
{
bFirst = FALSE;
- startstep = fr->step;
}
if (bWrite)
{
}
if (bWrite)
{