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Comparing branches/development/src/brains/MoleculeCreator.cpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 44 | Line 44
44   * @file MoleculeCreator.cpp
45   * @author tlin
46   * @date 11/04/2004
47 – * @time 13:44am
47   * @version 1.0
48   */
49  
# Line 180 | Line 179 | namespace OpenMD {
179      // Does this molecule stamp define a total constrained charge value?
180      // If so, let the created molecule know about it.
181  
182 <    if (molStamp->haveConstrainedCharge() ) {
183 <      mol->setConstrainedCharge( molStamp->getConstrainedCharge() );
182 >    if (molStamp->haveConstrainTotalCharge() ) {
183 >      mol->setConstrainTotalCharge( molStamp->getConstrainTotalCharge() );
184      }
185  
186      //the construction of this molecule is finished
# Line 206 | Line 205 | namespace OpenMD {
205        painCave.isFatal = 1;
206        simError();
207      }
208 <    
208 >
209      //below code still have some kind of hard-coding smell
210      if (atomType->isDirectional()){
211 +
212        DirectionalAtom* dAtom;
213        dAtom = new DirectionalAtom(atomType);
214        atom = dAtom;    

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