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we may call ->set_molecule() only in MOLECULE mode

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Axel Kohlmeyer
2021-11-05 16:27:58 -04:00
parent 49258e9301
commit 7c5640c1c9
1 changed files with 6 additions and 4 deletions
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10
src/fix_deposit.cpp
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@ -569,10 +569,12 @@ void FixDeposit::pre_exchange()
// coord is new position of geometric center of mol, not COM
// FixShake::set_molecule stores shake info for molecule
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);
if (mode == MOLECULE) {
if (rigidflag)
fixrigid->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);
else if (shakeflag)
fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);
}
success = 1;
break;