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more work on read_data and write_data

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This commit is contained in:
Steve Plimpton
2023-09-13 13:29:37 -06:00
parent c7e794146f
commit e5f3fcbbf4
18 changed files with 488 additions and 14 deletions
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23
src/atom_vec_line.cpp
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@ -437,6 +437,29 @@ void AtomVecLine::data_atom_post(int ilocal)
omega[ilocal][2] = 0.0;
}
/* ----------------------------------------------------------------------
convert read_data file info from general to restricted triclinic
parent class operates on data from Velocities section of data file
child class operates on bonus theta
------------------------------------------------------------------------- */
void AtomVecLine::read_data_general_to_restricted(int nlocal_previous, int nlocal)
{
AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
double btheta;
double theta_g2r = 2.0*acos(domain->quat_g2r[0]);
for (int i = nlocal_previous; i < nlocal; i++) {
if (line[i] < 0) continue;
btheta = bonus[line[i]].theta;
btheta += theta_g2r;
if (btheta > MathConst::MY_PI) btheta -= MathConst::MY_2PI;
else if (btheta <= -MathConst::MY_PI) btheta += MathConst::MY_2PI;
bonus[line[i]].theta = btheta;
}
}
/* ----------------------------------------------------------------------
modify values for AtomVec::pack_data() to pack
------------------------------------------------------------------------- */