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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 19:00:58 +00:00
parent fcc992d386
commit aa33af4032
94 changed files with 638 additions and 590 deletions
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17
src/fix_ave_histo.cpp
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@ -23,6 +23,7 @@
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -49,9 +50,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_rank(world,&me);
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
nfreq = atoi(arg[5]);
nevery = force->inumeric(FLERR,arg[3]);
nrepeat = force->inumeric(FLERR,arg[4]);
nfreq = force->inumeric(FLERR,arg[5]);
global_freq = nfreq;
vector_flag = 1;
@ -61,9 +62,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
size_array_cols = 3;
extarray = 0;
lo = atof(arg[6]);
hi = atof(arg[7]);
nbins = atoi(arg[8]);
lo = force->numeric(FLERR,arg[6]);
hi = force->numeric(FLERR,arg[7]);
nbins = force->inumeric(FLERR,arg[8]);
// scan values to count them
// then read options so know mode = SCALAR/VECTOR before re-reading values
@ -939,14 +940,14 @@ void FixAveHisto::options(int narg, char **arg)
else error->all(FLERR,"Illegal fix ave/histo command");
if (ave == WINDOW) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/histo command");
nwindow = atoi(arg[iarg+2]);
nwindow = force->inumeric(FLERR,arg[iarg+2]);
if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo command");
}
iarg += 2;
if (ave == WINDOW) iarg++;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");
startstep = atoi(arg[iarg+1]);
startstep = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"mode") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");