| version 1.1091 | version 1.1092 |
|---|
| |
| #if 0 | #if 0 |
| { | { |
| // Copied from Controller::printEnergies() | // Copied from Controller::printEnergies() |
| int numAtoms = molecule->numAtoms; | int64 numAtoms = molecule->numAtoms; |
| int numDegFreedom = 3 * numAtoms; | int64 numDegFreedom = 3 * numAtoms; |
| int numLonepairs = molecule->numLonepairs; | int numLonepairs = molecule->numLonepairs; |
| int numFixedAtoms = molecule->numFixedAtoms; | int numFixedAtoms = molecule->numFixedAtoms; |
| if ( numFixedAtoms ) numDegFreedom -= 3 * numFixedAtoms; | if ( numFixedAtoms ) numDegFreedom -= 3 * numFixedAtoms; |