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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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43
src/run.cpp
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@ -27,9 +27,6 @@
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
#define MAXLINE 2048
/* ---------------------------------------------------------------------- */
@ -40,10 +37,10 @@ Run::Run(LAMMPS *lmp) : Pointers(lmp) {}
void Run::command(int narg, char **arg)
{
if (narg < 1) error->all("Illegal run command");
if (narg < 1) error->all(FLERR,"Illegal run command");
if (domain->box_exist == 0)
error->all("Run command before simulation box is defined");
error->all(FLERR,"Run command before simulation box is defined");
bigint nsteps_input = ATOBIGINT(arg[0]);
@ -62,30 +59,30 @@ void Run::command(int narg, char **arg)
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"upto") == 0) {
if (iarg+1 > narg) error->all("Illegal run command");
if (iarg+1 > narg) error->all(FLERR,"Illegal run command");
uptoflag = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
startflag = 1;
start = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"stop") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
stopflag = 1;
stop = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"pre") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
if (strcmp(arg[iarg+1],"no") == 0) preflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) preflag = 1;
else error->all("Illegal run command");
else error->all(FLERR,"Illegal run command");
iarg += 2;
} else if (strcmp(arg[iarg],"post") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
if (strcmp(arg[iarg+1],"no") == 0) postflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) postflag = 1;
else error->all("Illegal run command");
else error->all(FLERR,"Illegal run command");
iarg += 2;
// all remaining args are commands
@ -93,15 +90,15 @@ void Run::command(int narg, char **arg)
// set ncommands = 0 if single command and it is NULL
} else if (strcmp(arg[iarg],"every") == 0) {
if (iarg+3 > narg) error->all("Illegal run command");
if (iarg+3 > narg) error->all(FLERR,"Illegal run command");
nevery = atoi(arg[iarg+1]);
if (nevery <= 0) error->all("Illegal run command");
if (nevery <= 0) error->all(FLERR,"Illegal run command");
first = iarg+2;
last = narg-1;
ncommands = last-first + 1;
if (ncommands == 1 && strcmp(arg[first],"NULL") == 0) ncommands = 0;
iarg = narg;
} else error->all("Illegal run command");
} else error->all(FLERR,"Illegal run command");
}
// set nsteps as integer, using upto value if specified
@ -109,12 +106,12 @@ void Run::command(int narg, char **arg)
int nsteps;
if (!uptoflag) {
if (nsteps_input < 0 || nsteps_input > MAXSMALLINT)
error->all("Invalid run command N value");
error->all(FLERR,"Invalid run command N value");
nsteps = static_cast<int> (nsteps_input);
} else {
bigint delta = nsteps_input - update->ntimestep;
if (delta < 0 || delta > MAXSMALLINT)
error->all("Invalid run command upto value");
error->all(FLERR,"Invalid run command upto value");
nsteps = static_cast<int> (delta);
}
@ -122,15 +119,15 @@ void Run::command(int narg, char **arg)
if (startflag) {
if (start < 0 || start > MAXBIGINT)
error->all("Invalid run command start/stop value");
error->all(FLERR,"Invalid run command start/stop value");
if (start > update->ntimestep)
error->all("Run command start value is after start of run");
error->all(FLERR,"Run command start value is after start of run");
}
if (stopflag) {
if (stop < 0 || stop > MAXBIGINT)
error->all("Invalid run command start/stop value");
error->all(FLERR,"Invalid run command start/stop value");
if (stop < update->ntimestep + nsteps)
error->all("Run command stop value is before end of run");
error->all(FLERR,"Run command stop value is before end of run");
}
// if nevery, make copies of arg strings that are commands
@ -161,7 +158,7 @@ void Run::command(int narg, char **arg)
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many timesteps");
error->all(FLERR,"Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;
@ -201,7 +198,7 @@ void Run::command(int narg, char **arg)
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many timesteps");
error->all(FLERR,"Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;