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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3730 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-01-19 17:56:46 +00:00
parent b3ecdb2d14
commit fae7fd7621
2 changed files with 88 additions and 40 deletions
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54
src/run.cpp
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@ -55,7 +55,7 @@ void Run::command(int narg, char **arg)
int preflag = 1;
int postflag = 1;
int nevery = 0;
char *commandstr = NULL;
int first,last,ncommands;
int iarg = 1;
while (iarg < narg) {
@ -86,24 +86,18 @@ void Run::command(int narg, char **arg)
else error->all("Illegal run command");
iarg += 2;
// generate commandstr if last arg is not NULL
// commandstr = concatenation of all remaining args
// if an arg has spaces, enclose in quotes since input parser removed them
// all remaining args are commands
// first,last = arg index of first/last commands
// 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");
nevery = atoi(arg[iarg+1]);
if (nevery <= 0) error->all("Illegal run command");
if (strcmp(arg[iarg+2],"NULL") != 0) {
commandstr = new char[MAXLINE];
commandstr[0] = '\0';
for (int jarg = iarg+2; jarg < narg; jarg++) {
if (strchr(arg[jarg],' ')) strcat(commandstr,"\"");
strcat(commandstr,arg[jarg]);
if (strchr(arg[jarg],' ')) strcat(commandstr,"\"");
strcat(commandstr," ");
}
}
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");
}
@ -112,6 +106,21 @@ void Run::command(int narg, char **arg)
if (uptoflag) nsteps -= update->ntimestep;
// if nevery, make copies of arg strings that are commands
// required because re-parsing commands during run will wipe out args
char **commands = NULL;
if (nevery && ncommands > 0) {
commands = new char*[ncommands];
ncommands = 0;
for (int i = first; i <= last; i++) {
int n = strlen(arg[i]) + 1;
commands[ncommands] = new char[n];
strcpy(commands[ncommands],arg[i]);
ncommands++;
}
}
// error check
if (uptoflag && nsteps < 0)
@ -156,7 +165,7 @@ void Run::command(int narg, char **arg)
Finish finish(lmp);
finish.end(postflag);
// perform multiple runs optionally interleaved with invocation of a command
// perform multiple runs optionally interleaved with invocation command(s)
// use start/stop to set begin/end step
// if pre or 1st iteration of multiple runs, do System init/setup,
// else just init timer and setup output
@ -195,12 +204,13 @@ void Run::command(int narg, char **arg)
if (postflag || nleft <= nsteps) finish.end(1);
else finish.end(0);
// command string may invoke computes via command with variable
// so wrap with clearstep/addstep
// wrap command invocation with clearstep/addstep
// since a command may invoke computes via variables
if (commandstr) {
if (ncommands) {
modify->clearstep_compute();
char *command = input->one(commandstr);
for (int i = 0; i < ncommands; i++)
char *command = input->one(commands[i]);
modify->addstep_compute(update->ntimestep + nevery);
}
@ -212,5 +222,9 @@ void Run::command(int narg, char **arg)
update->whichflag = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
delete [] commandstr;
if (commands) {
for (int i = 0; i < ncommands; i++) delete [] commands[i];
delete [] commands;
}
}