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modernize parsing of the Atoms section

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This commit is contained in:
Axel Kohlmeyer
2021-12-29 20:24:27 -05:00
parent c97483c46f
commit 64d6a2fd1f
3 changed files with 19 additions and 26 deletions
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14
src/atom_vec.cpp
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@ -1707,7 +1707,7 @@ void AtomVec::create_atom(int itype, double *coord)
initialize other peratom quantities
------------------------------------------------------------------------- */
void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
{
int m,n,datatype,cols;
void *pdata;
@ -1732,7 +1732,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
if (datatype == Atom::DOUBLE) {
if (cols == 0) {
double *vec = *((double **) pdata);
vec[nlocal] = utils::numeric(FLERR,values[ivalue++],true,lmp);
vec[nlocal] = utils::numeric(FLERR,values[ivalue++].c_str(),true,lmp);
} else {
double **array = *((double ***) pdata);
if (array == atom->x) { // x was already set by coord arg
@ -1740,25 +1740,25 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
continue;
}
for (m = 0; m < cols; m++)
array[nlocal][m] = utils::numeric(FLERR,values[ivalue++],true,lmp);
array[nlocal][m] = utils::numeric(FLERR,values[ivalue++].c_str(),true,lmp);
}
} else if (datatype == Atom::INT) {
if (cols == 0) {
int *vec = *((int **) pdata);
vec[nlocal] = utils::inumeric(FLERR,values[ivalue++],true,lmp);
vec[nlocal] = utils::inumeric(FLERR,values[ivalue++].c_str(),true,lmp);
} else {
int **array = *((int ***) pdata);
for (m = 0; m < cols; m++)
array[nlocal][m] = utils::inumeric(FLERR,values[ivalue++],true,lmp);
array[nlocal][m] = utils::inumeric(FLERR,values[ivalue++].c_str(),true,lmp);
}
} else if (datatype == Atom::BIGINT) {
if (cols == 0) {
bigint *vec = *((bigint **) pdata);
vec[nlocal] = utils::bnumeric(FLERR,values[ivalue++],true,lmp);
vec[nlocal] = utils::bnumeric(FLERR,values[ivalue++].c_str(),true,lmp);
} else {
bigint **array = *((bigint ***) pdata);
for (m = 0; m < cols; m++)
array[nlocal][m] = utils::bnumeric(FLERR,values[ivalue++],true,lmp);
array[nlocal][m] = utils::bnumeric(FLERR,values[ivalue++].c_str(),true,lmp);
}
}
}