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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9787 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-23 20:35:26 +00:00
parent 3dadc962c0
commit 8492c4149e
8 changed files with 88 additions and 6 deletions
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28
src/write_data.cpp
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@ -37,6 +37,7 @@
using namespace LAMMPS_NS;
enum{IGNORE,WARN,ERROR}; // same as thermo.cpp
enum{II,IJ};
/* ---------------------------------------------------------------------- */
@ -54,7 +55,8 @@ void WriteData::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all(FLERR,"Write_data command before simulation box is defined");
if (narg != 1) error->all(FLERR,"Illegal write_data command");
if (narg < 1) error->all(FLERR,"Illegal write_data command");
// if filename contains a "*", replace with current timestep
@ -67,6 +69,21 @@ void WriteData::command(int narg, char **arg)
sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
} else strcpy(file,arg[0]);
// read optional args
pairflag = II;
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal write_data command");
if (strcmp(arg[iarg+1],"ii") == 0) pairflag = II;
else if (strcmp(arg[iarg+1],"ij") == 0) pairflag = IJ;
else error->all(FLERR,"Illegal write_data command");
iarg += 2;
} else error->all(FLERR,"Illegal write_data command");
}
// init entire system since comm->exchange is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
@ -224,8 +241,13 @@ void WriteData::type_arrays()
void WriteData::force_fields()
{
if (force->pair && force->pair->writedata) {
fprintf(fp,"\nPair Coeffs\n\n");
force->pair->write_data(fp);
if (pairflag == II) {
fprintf(fp,"\nPair Coeffs\n\n");
force->pair->write_data(fp);
} else if (pairflag == IJ) {
fprintf(fp,"\nPairIJ Coeffs\n\n");
force->pair->write_data_all(fp);
}
}
if (atom->avec->bonds_allow && force->bond && force->bond->writedata) {
fprintf(fp,"\nBond Coeffs\n\n");