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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3509 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-04 21:04:00 +00:00
parent 97cfbf8fb4
commit ccefc1c3c0
40 changed files with 208 additions and 208 deletions
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8
lib/atc/LammpsInterface.cpp
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@ -557,7 +557,7 @@ double** LammpsInterface::compute_vector_data(const char* tag)
cmpt->compute_peratom();
cmpt->invoked_flag |= INVOKED_PERATOM;
}
return cmpt->vector_atom;
return cmpt->array_atom;
}
double* LammpsInterface::compute_scalar_data(const char* tag)
@ -567,13 +567,13 @@ double* LammpsInterface::compute_scalar_data(const char* tag)
cmpt->compute_peratom();
cmpt->invoked_flag |= INVOKED_PERATOM;
}
return cmpt->scalar_atom;
return cmpt->vector_atom;
}
int LammpsInterface::compute_ncols(const char* tag)
{
int icompute = find_compute(tag);
int ncols = lammps_->modify->compute[icompute]->size_peratom;
int ncols = lammps_->modify->compute[icompute]->size_peratom_cols;
if (ncols == 0) ncols = 1; // oddity of lammps, used as flag for scalar
return ncols;
}
@ -615,7 +615,7 @@ double * LammpsInterface::atomPE_compute(void)
{
if (atomPE_) {
atomPE_->compute_peratom();
return atomPE_->scalar_atom;
return atomPE_->vector_atom;
}
else {
return NULL;