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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14129 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-21 18:51:09 +00:00
parent 9a878cdd67
commit ef82677cb2
3 changed files with 40 additions and 12 deletions
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46
src/lammps.cpp
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@ -89,6 +89,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
suffix = suffix2 = NULL;
suffix_enable = 0;
packargs = NULL;
num_package = 0;
char *rfile = NULL;
char *dfile = NULL;
int wdfirst,wdlast;
@ -509,12 +511,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
input = new Input(this,narg,arg);
// copy package cmdline arguments
if (npack > 0) {
num_package = npack;
packargs = new char**[npack];
for (int i=0; i < npack; ++i) {
int n = plast[i] - pfirst[i];
packargs[i] = new char*[n+1];
for (int j=0; j < n; ++j)
packargs[i][j] = strdup(arg[pfirst[i]+j]);
packargs[i][n] = NULL;
}
memory->destroy(pfirst);
memory->destroy(plast);
}
// allocate top-level classes
create();
post_create(npack,pfirst,plast,arg);
memory->destroy(pfirst);
memory->destroy(plast);
post_create();
// if helpflag set, print help and quit with "success" status
@ -556,6 +571,17 @@ LAMMPS::~LAMMPS()
destroy();
delete citeme;
if (num_package) {
for (int i = 0; i < num_package; i++) {
for (char **ptr = packargs[i]; *ptr != NULL; ++ptr)
free(*ptr);
delete[] packargs[i];
}
delete[] packargs;
}
num_package = 0;
packargs = NULL;
double totalclock = MPI_Wtime() - initclock;
if ((me == 0) && (screen || logfile)) {
char outtime[128];
@ -650,7 +676,7 @@ void LAMMPS::create()
so that package-specific core classes have been instantiated
------------------------------------------------------------------------- */
void LAMMPS::post_create(int npack, int *pfirst, int *plast, char **arg)
void LAMMPS::post_create()
{
// default package commands triggered by "-c on" and "-k on"
@ -687,15 +713,15 @@ void LAMMPS::post_create(int npack, int *pfirst, int *plast, char **arg)
// invoke any command-line package commands
if (npack) {
char str[128];
for (int i = 0; i < npack; i++) {
if (num_package) {
char str[256];
for (int i = 0; i < num_package; i++) {
strcpy(str,"package");
for (int j = pfirst[i]; j < plast[i]; j++) {
if (strlen(str) + strlen(arg[j]) + 2 > 128)
for (char **ptr = packargs[i]; *ptr != NULL; ++ptr) {
if (strlen(str) + strlen(*ptr) + 2 > 256)
error->all(FLERR,"Too many -pk arguments in command line");
strcat(str," ");
strcat(str,arg[j]);
strcat(str,*ptr);
}
input->one(str);
}