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Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC vs.
Revision 1838 by gezelter, Tue Jan 22 16:20:11 2013 UTC

# Line 36 | Line 36
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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 59 | Line 60
60   #include "math/Vector3.hpp"
61   #include "math/SquareMatrix3.hpp"
62   #include "types/MoleculeStamp.hpp"
63 < #include "UseTheForce/ForceField.hpp"
63 > #include "brains/ForceField.hpp"
64   #include "utils/PropertyMap.hpp"
65   #include "utils/LocalIndexManager.hpp"
66   #include "nonbonded/SwitchingFunction.hpp"
67  
67 – //another nonsense macro declaration
68 – #define __OPENMD_C
69 – #include "brains/fSimulation.h"
70 –
68   using namespace std;
69   namespace OpenMD{
70 <  enum CutoffMethod {
74 <    HARD,
75 <    SWITCHING_FUNCTION,
76 <    SHIFTED_POTENTIAL,
77 <    SHIFTED_FORCE
78 <  };
79 <
80 <  //forward decalration
70 >  //forward declaration
71    class SnapshotManager;
72    class Molecule;
73    class SelectionManager;
# Line 101 | Line 91 | namespace OpenMD{
91      /**
92       * Constructor of SimInfo
93       *
94 <     * @param molStampPairs MoleculeStamp Array. The first element of
105 <     * the pair is molecule stamp, the second element is the total
106 <     * 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
109 <     *
110 <     * @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 118 | 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 177 | Line 163 | namespace OpenMD{
163        return nAtoms_;
164      }
165  
166 +    /** Returns the number of effective cutoff groups on local processor */
167 +    unsigned int getNLocalCutoffGroups();
168 +
169      /** Returns the number of local bonds */        
170      unsigned int getNBonds(){
171        return nBonds_;
# Line 230 | Line 219 | namespace OpenMD{
219       */
220      Molecule* nextMolecule(MoleculeIterator& i);
221  
222 +    /** Returns the total number of fluctuating charges that are present */
223 +    int getNFluctuatingCharges() {
224 +      return nGlobalFluctuatingCharges_;
225 +    }
226 +
227      /** Returns the number of degrees of freedom */
228      int getNdf() {
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 271 | 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 284 | Line 291 | namespace OpenMD{
291        return simParams_;
292      }
293  
287 –    /** Returns the velocity of center of mass of the whole system.*/
288 –    Vector3d getComVel();
289 –
290 –    /** Returns the center of the mass of the whole system.*/
291 –    Vector3d getCom();
292 –    /** Returns the center of the mass and Center of Mass velocity of
293 –        the whole system.*/
294 –    void getComAll(Vector3d& com,Vector3d& comVel);
295 –
296 –    /** Returns intertia tensor for the entire system and system
297 –        Angular Momentum.*/
298 –    void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum);
299 –    
300 –    /** Returns system angular momentum */
301 –    Vector3d getAngularMomentum();
302 –
303 –    /** Returns volume of system as estimated by an ellipsoid defined
304 –        by the radii of gyration*/
305 –    void getGyrationalVolume(RealType &vol);
306 –    /** Overloaded version of gyrational volume that also returns
307 –        det(I) so dV/dr can be calculated*/
308 –    void getGyrationalVolume(RealType &vol, RealType &detI);
309 –    /** main driver function to interact with fortran during the
310 –        initialization and molecule migration */
294      void update();
295 +    /**
296 +     * Do final bookkeeping before Force managers need their data.
297 +     */
298 +    void prepareTopology();
299  
300 +
301      /** Returns the local index manager */
302      LocalIndexManager* getLocalIndexManager() {
303        return &localIndexMan_;
# Line 345 | Line 333 | namespace OpenMD{
333        return globalMolMembership_[id];
334      }
335  
336 <    RealType getCutoffRadius() {
337 <      return cutoffRadius_;
338 <    }
336 >    /**
337 >     * returns a vector which maps the local atom index on this
338 >     * processor to the global atom index.  With only one processor,
339 >     * these should be identical.
340 >     */
341 >    vector<int> getGlobalAtomIndices();
342  
343 <    RealType getSwitchingRadius() {
344 <      return switchingRadius_;
345 <    }
343 >    /**
344 >     * returns a vector which maps the local cutoff group index on
345 >     * this processor to the global cutoff group index.  With only one
346 >     * processor, these should be identical.
347 >     */
348 >    vector<int> getGlobalGroupIndices();
349  
356 –    RealType getListRadius() {
357 –      return listRadius_;
358 –    }
350          
351      string getFinalConfigFileName() {
352        return finalConfigFileName_;
# Line 398 | Line 389 | namespace OpenMD{
389  
390      /**
391       * Sets GlobalGroupMembership
401 –     * @see #SimCreator::setGlobalIndex
392       */  
393      void setGlobalGroupMembership(const vector<int>& globalGroupMembership) {
394        assert(globalGroupMembership.size() == static_cast<size_t>(nGlobalAtoms_));
# Line 407 | Line 397 | namespace OpenMD{
397  
398      /**
399       * Sets GlobalMolMembership
410 –     * @see #SimCreator::setGlobalIndex
400       */        
401      void setGlobalMolMembership(const vector<int>& globalMolMembership) {
402        assert(globalMolMembership.size() == static_cast<size_t>(nGlobalAtoms_));
# Line 415 | Line 404 | namespace OpenMD{
404      }
405  
406  
407 <    bool isFortranInitialized() {
408 <      return fortranInitialized_;
407 >    bool isTopologyDone() {
408 >      return topologyDone_;
409      }
410          
411      bool getCalcBoxDipole() {
# Line 476 | Line 465 | namespace OpenMD{
465       */
466      void removeInteractionPairs(Molecule* mol);
467  
479 –
480 –    /** Returns the unique atom types of local processor in an array */
481 –    set<AtomType*> getUniqueAtomTypes();
482 –
468      /** Returns the set of atom types present in this simulation */
469      set<AtomType*> getSimulatedAtomTypes();
470          
# Line 492 | Line 477 | namespace OpenMD{
477      /** fill up the simtype struct and other simulation-related variables */
478      void setupSimVariables();
479  
495 –    /**
496 –     * Setup Fortran Simulation
497 –     * @see #setupFortranParallel
498 –     */
499 –    void setupFortranSim();
480  
501 –    /** Figure out the cutoff radius and cutoff method */
502 –    void setupCutoffs();
503 –    /** Figure out the switching radius and polynomial type for the switching function */
504 –    void setupSwitching();
505 –    /** Figure out the simulation variables associated with electrostatics */
506 –    void setupElectrostatics();  
507 –    /** Figure out the neighbor list skin thickness */
508 –    void setupNeighborlists();
509 –
481      /** Determine if we need to accumulate the simulation box dipole */
482      void setupAccumulateBoxDipole();
483  
# Line 535 | Line 506 | namespace OpenMD{
506      int nIntegrableObjects_;  /**< number of integrable objects in local processor */
507      int nCutoffGroups_;       /**< number of cutoff groups in local processor */
508      int nConstraints_;        /**< number of constraints in local processors */
509 +    int nFluctuatingCharges_; /**< number of fluctuating charges in local processor */
510          
511      /// Counts of global objects
512      int nGlobalMols_;              /**< number of molecules in the system (GLOBAL) */
# Line 542 | Line 514 | namespace OpenMD{
514      int nGlobalCutoffGroups_;      /**< number of cutoff groups in this system (GLOBAL) */
515      int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
516      int nGlobalRigidBodies_;       /**< number of rigid bodies in this system (GLOBAL) */
517 +    int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */
518 +    
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 556 | Line 531 | namespace OpenMD{
531      bool usesDirectionalAtoms_;   /**< are there atoms with position AND orientation? */
532      bool usesMetallicAtoms_;      /**< are there transition metal atoms? */
533      bool usesElectrostaticAtoms_; /**< are there electrostatic atoms? */
534 +    bool usesFluctuatingCharges_; /**< are there fluctuating charges? */
535      bool usesAtomicVirial_;       /**< are we computing atomic virials? */
536      bool requiresPrepair_;        /**< does this simulation require a pre-pair loop? */
537      bool requiresSkipCorrection_; /**< does this simulation require a skip-correction? */
538      bool requiresSelfCorrection_; /**< does this simulation require a self-correction? */
539  
540 +  public:
541 +    bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; }
542 +    bool usesDirectionalAtoms() { return usesDirectionalAtoms_; }
543 +    bool usesFluctuatingCharges() { return usesFluctuatingCharges_; }
544 +    bool usesAtomicVirial() { return usesAtomicVirial_; }
545 +    bool requiresPrepair() { return requiresPrepair_; }
546 +    bool requiresSkipCorrection() { return requiresSkipCorrection_;}
547 +    bool requiresSelfCorrection() { return requiresSelfCorrection_;}
548 +
549 +  private:
550      /// Data structures holding primary simulation objects
551      map<int, Molecule*>  molecules_;  /**< map holding pointers to LOCAL molecules */
552 <    simtype fInfo_;                   /**< A dual struct shared by C++
567 <                                         and Fortran to pass
568 <                                         information about what types
569 <                                         of calculation are
570 <                                         required */
571 <    
552 >
553      /// Stamps are templates for objects that are then used to create
554      /// groups of objects.  For example, a molecule stamp contains
555      /// information on how to build that molecule (i.e. the topology,
# Line 584 | Line 565 | namespace OpenMD{
565       * the simulation.  It should be nGlobalAtoms_ in size.
566       */
567      vector<int> globalGroupMembership_;
568 +  public:
569 +    vector<int> getGlobalGroupMembership() { return globalGroupMembership_; }
570 +  private:
571  
572      /**
573       * A vector that maps between the global index of an atom and the
# Line 591 | Line 575 | namespace OpenMD{
575       * by SimCreator once and only once, since it is never changed
576       * during the simulation. It shoudl be nGlobalAtoms_ in size.
577       */
578 <    vector<int> globalMolMembership_;        
578 >    vector<int> globalMolMembership_;
579 >
580 >    /**
581 >     * A vector that maps between the local index of an atom and the
582 >     * index of the AtomType.
583 >     */
584 >    vector<int> identArray_;
585 >  public:
586 >    vector<int> getIdentArray() { return identArray_; }
587 >  private:
588 >    
589 >    /**
590 >     * A vector which contains the fractional contribution of an
591 >     * atom's mass to the total mass of the cutoffGroup that atom
592 >     * belongs to.  In the case of single atom cutoff groups, the mass
593 >     * factor for that atom is 1.  For massless atoms, the factor is
594 >     * also 1.
595 >     */
596 >    vector<RealType> massFactors_;
597 >  public:
598 >    vector<RealType> getMassFactors() { return massFactors_; }
599 >
600 >    PairList* getExcludedInteractions() { return &excludedInteractions_; }
601 >    PairList* getOneTwoInteractions() { return &oneTwoInteractions_; }
602 >    PairList* getOneThreeInteractions() { return &oneThreeInteractions_; }
603 >    PairList* getOneFourInteractions() { return &oneFourInteractions_; }
604 >
605 >  private:
606                
607      /// lists to handle atoms needing special treatment in the non-bonded interactions
608      PairList excludedInteractions_;  /**< atoms excluded from interacting with each other */
# Line 601 | 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 620 | Line 632 | namespace OpenMD{
632      string dumpFileName_;
633      string statFileName_;
634      string restFileName_;
623 –        
624 –    RealType cutoffRadius_;         /**< cutoff radius for non-bonded interactions */
625 –    RealType switchingRadius_;      /**< inner radius of switching function */
626 –    RealType listRadius_;           /**< Verlet neighbor list radius */
627 –    RealType skinThickness_;        /**< Verlet neighbor list skin thickness */    
628 –    CutoffMethod cutoffMethod_;     /**< Cutoff Method for most non-bonded interactions */
635  
636 <    bool fortranInitialized_; /** flag to indicate whether the fortran side is initialized */
636 >    bool topologyDone_;  /** flag to indicate whether the topology has
637 >                             been scanned and all the relevant
638 >                             bookkeeping has been done*/
639      
640      bool calcBoxDipole_; /**< flag to indicate whether or not we calculate
641                              the simulation box dipole moment */
# Line 661 | Line 669 | namespace OpenMD{
669      
670      /**
671       * Set MolToProcMap array
664 –     * @see #SimCreator::divideMolecules
672       */
673      void setMolToProcMap(const vector<int>& molToProcMap) {
674        molToProcMap_ = molToProcMap;
675      }
676          
677    private:
671 –
672 –    void setupFortranParallel();
678          
679      /**
680       * The size of molToProcMap_ is equal to total number of molecules

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