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modernize/correct parsing for Bonus and Bodies sections

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This commit is contained in:
Axel Kohlmeyer
2021-12-30 22:58:14 -05:00
parent 8d53cd1e5d
commit e6e9aed385
8 changed files with 58 additions and 62 deletions
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17
src/atom_vec_ellipsoid.cpp
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@ -381,7 +381,7 @@ int AtomVecEllipsoid::unpack_restart_bonus(int ilocal, double *buf)
unpack one line from Ellipsoids section of data file
------------------------------------------------------------------------- */
void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
void AtomVecEllipsoid::data_atom_bonus(int m, const std::vector<std::string> & values)
{
if (ellipsoid[m])
error->one(FLERR,"Assigning ellipsoid parameters to non-ellipsoid atom");
@ -389,17 +389,18 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
if (nlocal_bonus == nmax_bonus) grow_bonus();
double *shape = bonus[nlocal_bonus].shape;
shape[0] = 0.5 * utils::numeric(FLERR,values[0],true,lmp);
shape[1] = 0.5 * utils::numeric(FLERR,values[1],true,lmp);
shape[2] = 0.5 * utils::numeric(FLERR,values[2],true,lmp);
int ivalue = 1;
shape[0] = 0.5 * utils::numeric(FLERR,values[ivalue++],true,lmp);
shape[1] = 0.5 * utils::numeric(FLERR,values[ivalue++],true,lmp);
shape[2] = 0.5 * utils::numeric(FLERR,values[ivalue++],true,lmp);
if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0)
error->one(FLERR,"Invalid shape in Ellipsoids section of data file");
double *quat = bonus[nlocal_bonus].quat;
quat[0] = utils::numeric(FLERR,values[3],true,lmp);
quat[1] = utils::numeric(FLERR,values[4],true,lmp);
quat[2] = utils::numeric(FLERR,values[5],true,lmp);
quat[3] = utils::numeric(FLERR,values[6],true,lmp);
quat[0] = utils::numeric(FLERR,values[ivalue++],true,lmp);
quat[1] = utils::numeric(FLERR,values[ivalue++],true,lmp);
quat[2] = utils::numeric(FLERR,values[ivalue++],true,lmp);
quat[3] = utils::numeric(FLERR,values[ivalue++],true,lmp);
MathExtra::qnormalize(quat);
// reset ellipsoid mass