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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1139 by gezelter, Wed Apr 28 22:06:29 2004 UTC

# Line 20 | Line 20
20   #include "GenericData.hpp"
21   //#include "Minimizer.hpp"
22   //#include "OOPSEMinimizer.hpp"
23 <
23 > double roundMe( double x );
24   class OOPSEMinimizer;
25   class SimInfo{
26  
# Line 91 | Line 91 | class SimInfo{ (public)
91    int useReactionField;
92    int useGB;
93    int useEAM;
94 +  int useMolecularCutoffs;
95    
96    bool useInitXSstate;
97    double orthoTolerance;
# Line 142 | Line 143 | class SimInfo{ (public)
143    int getNDF();
144    int getNDFraw();
145    int getNDFtranslational();
146 <
146 >  int getTotIntegrableObjects();
147    void setBox( double newBox[3] );
148    void setBoxM( double newBox[3][3] );
149    void getBoxM( double theBox[3][3] );
# Line 170 | Line 171 | class SimInfo{ (public)
171    
172    void addProperty(GenericData* prop);
173    GenericData* getProperty(const string& propName);
174 <  vector<GenericData*> getProperties();      
174 >  //vector<GenericData*>& getProperties()  {return properties;}    
175  
176    int getSeed(void) {  return seed; }
177    void setSeed(int theSeed) {  seed = theSeed;}

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