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root/OpenMD/branches/development/src/brains/SimInfo.hpp
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Comparing branches/development/src/brains/SimInfo.hpp (file contents):
Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC vs.
Revision 1838 by gezelter, Tue Jan 22 16:20:11 2013 UTC

# Line 91 | Line 91 | namespace OpenMD{
91      /**
92       * Constructor of SimInfo
93       *
94 <     * @param molStampPairs MoleculeStamp Array. The first element of
95 <     * the pair is molecule stamp, the second element is the total
96 <     * number of molecules with the same molecule stamp in the system
94 >     * @param ff pointer to a concrete ForceField instance
95       *
96 <     * @param ff pointer of a concrete ForceField instance
99 <     *
100 <     * @param simParams
96 >     * @param simParams pointer to the simulation parameters in a Globals object
97       */
98      SimInfo(ForceField* ff, Globals* simParams);
99      virtual ~SimInfo();
# Line 108 | Line 104 | namespace OpenMD{
104       * @return return true if adding successfully, return false if the
105       * molecule is already in SimInfo
106       *
107 <     * @param mol molecule to be added
107 >     * @param mol Molecule to be added
108       */
109      bool addMolecule(Molecule* mol);
110  
# Line 233 | Line 229 | namespace OpenMD{
229        return ndf_ - getFdf();
230      }
231  
232 +    /** Returns the number of degrees of freedom (LOCAL) */
233 +    int getNdfLocal() {
234 +      return ndfLocal_;
235 +    }
236 +
237      /** Returns the number of raw degrees of freedom */
238      int getNdfRaw() {
239        return ndfRaw_;
# Line 269 | Line 270 | namespace OpenMD{
270      SnapshotManager* getSnapshotManager() {
271        return sman_;
272      }
273 <
273 >    /** Returns the storage layout (computed by SimCreator) */
274 >    int getStorageLayout() {
275 >      return storageLayout_;
276 >    }
277 >    /** Sets the storage layout (computed by SimCreator) */
278 >    void setStorageLayout(int sl) {
279 >      storageLayout_ = sl;
280 >    }
281 >    
282      /** Sets the snapshot manager. */
283      void setSnapshotManager(SnapshotManager* sman);
284          
# Line 281 | Line 290 | namespace OpenMD{
290      Globals* getSimParams() {
291        return simParams_;
292      }
284 –
285 –    /** Returns the velocity of center of mass of the whole system.*/
286 –    Vector3d getComVel();
287 –
288 –    /** Returns the center of the mass of the whole system.*/
289 –    Vector3d getCom();
290 –    /** Returns the center of the mass and Center of Mass velocity of
291 –        the whole system.*/
292 –    void getComAll(Vector3d& com,Vector3d& comVel);
293 –
294 –    /** Returns intertia tensor for the entire system and system
295 –        Angular Momentum.*/
296 –    void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum);
297 –    
298 –    /** Returns system angular momentum */
299 –    Vector3d getAngularMomentum();
300 –
301 –    /** Returns volume of system as estimated by an ellipsoid defined
302 –        by the radii of gyration*/
303 –    void getGyrationalVolume(RealType &vol);
304 –    /** Overloaded version of gyrational volume that also returns
305 –        det(I) so dV/dr can be calculated*/
306 –    void getGyrationalVolume(RealType &vol, RealType &detI);
293  
294      void update();
295      /**
# Line 403 | Line 389 | namespace OpenMD{
389  
390      /**
391       * Sets GlobalGroupMembership
406 –     * @see #SimCreator::setGlobalIndex
392       */  
393      void setGlobalGroupMembership(const vector<int>& globalGroupMembership) {
394        assert(globalGroupMembership.size() == static_cast<size_t>(nGlobalAtoms_));
# Line 412 | Line 397 | namespace OpenMD{
397  
398      /**
399       * Sets GlobalMolMembership
415 –     * @see #SimCreator::setGlobalIndex
400       */        
401      void setGlobalMolMembership(const vector<int>& globalMolMembership) {
402        assert(globalMolMembership.size() == static_cast<size_t>(nGlobalAtoms_));
# Line 535 | Line 519 | namespace OpenMD{
519        
520      /// Degress of freedom
521      int ndf_;          /**< number of degress of freedom (excludes constraints) (LOCAL) */
522 +    int ndfLocal_;     /**< number of degrees of freedom (LOCAL, excludes constraints) */
523      int fdf_local;     /**< number of frozen degrees of freedom (LOCAL) */
524      int fdf_;          /**< number of frozen degrees of freedom (GLOBAL) */
525      int ndfRaw_;       /**< number of degress of freedom (includes constraints),  (LOCAL) */
# Line 627 | Line 612 | namespace OpenMD{
612  
613      PropertyMap properties_;       /**< Generic Properties can be added */
614      SnapshotManager* sman_;        /**< SnapshotManager (handles particle positions, etc.) */
615 +    int storageLayout_;            /**< Bits to tell how much data to store on each object */
616  
617      /**
618       * The reason to have a local index manager is that when molecule
# Line 646 | Line 632 | namespace OpenMD{
632      string dumpFileName_;
633      string statFileName_;
634      string restFileName_;
649 –        
635  
636      bool topologyDone_;  /** flag to indicate whether the topology has
637                               been scanned and all the relevant
# Line 684 | Line 669 | namespace OpenMD{
669      
670      /**
671       * Set MolToProcMap array
687 –     * @see #SimCreator::divideMolecules
672       */
673      void setMolToProcMap(const vector<int>& molToProcMap) {
674        molToProcMap_ = molToProcMap;

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