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root/OpenMD/branches/development/src/primitives/Molecule.hpp
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Comparing branches/development/src/primitives/Molecule.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

# Line 115 | Line 115 | namespace OpenMD{
115      
116      /**
117       * Sets the global index of this molecule.
118 <     * @param new global index to be set
118 >     * @param index new global index to be set
119       */
120      void setGlobalIndex(int index) {
121        globalIndex_ = index;
122      }
123 –    
124 –    void setConstrainedCharge(RealType cc) {
125 –      constrainedCharge_ = cc;
126 –    }
123  
124 <    RealType getConstrainedCharge() {
125 <      return constrainedCharge_;
124 >    void setConstrainTotalCharge(bool ctc) {
125 >      constrainTotalCharge_ = ctc;
126      }
127      
128 +    bool constrainTotalCharge() {
129 +      return constrainTotalCharge_;
130 +    }
131 +
132      /** add an atom into this molecule */
133      void addAtom(Atom* atom);
134      
# Line 409 | Line 409 | namespace OpenMD{
409      int stampId_;
410      std::string moleculeName_;
411      PropertyMap properties_;
412 <    RealType constrainedCharge_;
412 >    bool constrainTotalCharge_;
413  
414    };
415  

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