| 107 |
|
|
| 108 |
|
for(size_t i=0; i<nAtoms; i++){ |
| 109 |
|
|
| 110 |
< |
currAtomStamp = myStamp->getAtom(i); |
| 110 |
> |
currAtomStamp = myStamp->getAtomStamp(i); |
| 111 |
|
|
| 112 |
|
if( !currAtomStamp->havePosition() ){ |
| 113 |
|
sprintf( painCave.errMsg, |
| 114 |
|
"MoLocator error.\n" |
| 115 |
|
" Component %s, atom %s does not have a position specified.\n" |
| 116 |
|
" This means MoLocator cannot initalize it's position.\n", |
| 117 |
< |
myStamp->getID(), |
| 118 |
< |
currAtomStamp->getType() ); |
| 117 |
> |
myStamp->getName().c_str(), |
| 118 |
> |
currAtomStamp->getType().c_str()); |
| 119 |
|
|
| 120 |
|
painCave.isFatal = 1; |
| 121 |
|
simError(); |
| 138 |
|
|
| 139 |
|
for(int i = 0; i < nRigidBodies; i++){ |
| 140 |
|
|
| 141 |
< |
rbStamp = myStamp->getRigidBody(i); |
| 141 |
> |
rbStamp = myStamp->getRigidBodyStamp(i); |
| 142 |
|
nAtomsInRb = rbStamp->getNMembers(); |
| 143 |
|
|
| 144 |
|
coor.x() = 0.0; |
| 148 |
|
|
| 149 |
|
for(int j = 0; j < nAtomsInRb; j++){ |
| 150 |
|
|
| 151 |
< |
currAtomStamp = myStamp->getAtom(rbStamp->getMember(j)); |
| 151 |
> |
currAtomStamp = myStamp->getAtomStamp(rbStamp->getMemberAt(j)); |
| 152 |
|
currAtomMass = getAtomMass(currAtomStamp->getType(), myFF); |
| 153 |
|
totMassInRb += currAtomMass; |
| 154 |
|
|
| 200 |
|
nAtoms = molStamp->getNAtoms(); |
| 201 |
|
|
| 202 |
|
for(size_t i = 0; i < nAtoms; i++) { |
| 203 |
< |
AtomStamp *currAtomStamp = molStamp->getAtom(i); |
| 203 |
> |
AtomStamp *currAtomStamp = molStamp->getAtomStamp(i); |
| 204 |
|
totMass += getAtomMass(currAtomStamp->getType(), myFF); |
| 205 |
|
} |
| 206 |
|
return totMass; |
