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root/OpenMD/branches/development/src/brains/Snapshot.hpp
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Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1541 by gezelter, Fri Feb 4 20:04:56 2011 UTC vs.
Revision 1562 by gezelter, Thu May 12 17:00:14 2011 UTC

# Line 54 | Line 54
54  
55   #include "brains/DataStorage.hpp"
56   #include "brains/Stats.hpp"
57 – #include "UseTheForce/DarkSide/simulation_interface.h"
57  
59 –
58   namespace OpenMD{
59  
60    /**
# Line 118 | Line 116 | namespace OpenMD{
116        return rigidbodyData.getSize();
117      }
118  
119 +    /** Returns the number of rigid bodies */
120 +    int getNumberOfCutoffGroups() {
121 +      return cgData.getSize();
122 +    }
123 +
124      /** Returns the H-Matrix */
125      Mat3x3d getHmat() {
126        return hmat_;
# Line 146 | Line 149 | namespace OpenMD{
149  
150      /** Wrapping the vector according to periodic boundary condition*/
151      void wrapVector(Vector3d& v);
152 +    /** Scaling a vector to multiples of the periodic box */
153 +    Vector3d scaleVector(Vector3d &v);
154 +
155 +
156      Vector3d getCOM();
157      Vector3d getCOMvel();
158      Vector3d getCOMw();
# Line 204 | Line 211 | namespace OpenMD{
211        hasCOM_ = true;
212      }
213  
207 –    Vector3d getAtomPosByIindex(int iIndex) {
208 – #ifdef IS_MPI
209 –      return atomIData.position[iIndex];
210 – #else
211 –      return atomData.position[iIndex];
212 – #endif
213 –    }
214 –    Vector3d getAtomPosByJindex(int jIndex) {
215 – #ifdef IS_MPI
216 –      return atomJData.position[jIndex];
217 – #else
218 –      return atomData.position[jIndex];
219 – #endif
220 –    }
221 –
222 –    Vector3d getCutoffGroupPosByIindex(int iIndex) {
223 – #ifdef IS_MPI
224 –      return cgIData.position[iIndex];
225 – #else
226 –      return cgData.position[iIndex];
227 – #endif
228 –    }
229 –    Vector3d getCutoffGroupPosByJindex(int jIndex) {
230 – #ifdef IS_MPI
231 –      return cgJData.position[jIndex];
232 – #else
233 –      return cgData.position[jIndex];
234 – #endif
235 –    }
236 –
214      DataStorage atomData;
215      DataStorage rigidbodyData;
216      DataStorage cgData;
217      Stats statData;
218  
242 – #ifdef IS_MPI
243 –    DataStorage atomIData;
244 –    DataStorage atomJData;
245 –    DataStorage cgIData;
246 –    DataStorage cgJData;
247 – #endif
248 –  
249 –            
219    private:
220      RealType currentTime_;
221  

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