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

ATC version 2.0, date: Aug28

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10695 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-28 22:16:54 +00:00
parent 4df2113a80
commit 8d6d4e9289
29 changed files with 220 additions and 621 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
lib/atc/InterscaleOperators.cpp
View File

@ -507,15 +507,23 @@ namespace ATC{
//--------------------------------------------------------
// computes_force_reset
//--------------------------------------------------------
void InterscaleManager::lammps_force_reset()
void InterscaleManager::fundamental_force_reset(unsigned quantity)
{
for (unsigned int i = 0; i < NUM_ATOM_TYPES; i++) {
for (unsigned int j = 0; j < LammpsInterface::NUM_FUNDAMENTAL_ATOM_QUANTITIES; j++) {
if (fundamentalAtomQuantities_[i][j]) {
fundamentalAtomQuantities_[i][j]->lammps_force_reset();
}
if (fundamentalAtomQuantities_[i][quantity]) {
fundamentalAtomQuantities_[i][quantity]->lammps_force_reset();
}
}
}
//--------------------------------------------------------
// computes_force_reset
//--------------------------------------------------------
void InterscaleManager::lammps_force_reset()
{
for (unsigned int j = 0; j < LammpsInterface::NUM_FUNDAMENTAL_ATOM_QUANTITIES; j++) {
fundamental_force_reset(j);
}
lammps_reset_loop(perAtomQuantities_);
lammps_reset_loop(perAtomIntQuantities_);
lammps_reset_loop(perAtomDiagonalMatrices_);