ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

new library functions

Browse Source
This commit is contained in:
Steve Plimpton
2016-10-27 09:34:04 -06:00
parent efaa8feab5
commit d9891abdf4
44 changed files with 1341 additions and 211 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
src/create_atoms.cpp
View File

@ -359,30 +359,9 @@ void CreateAtoms::command(int narg, char **arg)
else if (style == RANDOM) add_random();
else add_lattice();
// invoke set_arrays() for fixes/computes/variables
// that need initialization of attributes of new atoms
// don't use modify->create_attributes() since would be inefficient
// for large number of atoms
// note that for typical early use of create_atoms,
// no fixes/computes/variables exist yet
int nlocal = atom->nlocal;
for (int m = 0; m < modify->nfix; m++) {
Fix *fix = modify->fix[m];
if (fix->create_attribute)
for (int i = nlocal_previous; i < nlocal; i++)
fix->set_arrays(i);
}
for (int m = 0; m < modify->ncompute; m++) {
Compute *compute = modify->compute[m];
if (compute->create_attribute)
for (int i = nlocal_previous; i < nlocal; i++)
compute->set_arrays(i);
}
for (int i = nlocal_previous; i < nlocal; i++)
input->variable->set_arrays(i);
// init per-atom fix/compute/variable values for created atoms
atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
// set new total # of atoms and error check