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; |