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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
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).                        
40   */
41  
42   /**
# Line 59 | Line 59
59   #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
60   #include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
61   #include "UseTheForce/doForces_interface.h"
62 + #include "UseTheForce/DarkSide/neighborLists_interface.h"
63   #include "UseTheForce/DarkSide/electrostatic_interface.h"
64   #include "UseTheForce/DarkSide/switcheroo_interface.h"
65   #include "utils/MemoryUtils.hpp"
# Line 67 | Line 68
68   #include "io/ForceFieldOptions.hpp"
69   #include "UseTheForce/ForceField.hpp"
70  
71 +
72   #ifdef IS_MPI
73   #include "UseTheForce/mpiComponentPlan.h"
74   #include "UseTheForce/DarkSide/simParallel_interface.h"
75   #endif
76  
77 < namespace oopse {
77 > namespace OpenMD {
78    std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
79      std::map<int, std::set<int> >::iterator i = container.find(index);
80      std::set<int> result;
# Line 88 | Line 90 | namespace oopse {
90      ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
91      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
92      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
93 <    nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
94 <    nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
95 <    sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
93 >    nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
94 >    nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
95 >    nConstraints_(0), sman_(NULL), fortranInitialized_(false),
96 >    calcBoxDipole_(false), useAtomicVirial_(true) {
97  
98 +
99        MoleculeStamp* molStamp;
100        int nMolWithSameStamp;
101        int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
# Line 99 | Line 103 | namespace oopse {
103        CutoffGroupStamp* cgStamp;    
104        RigidBodyStamp* rbStamp;
105        int nRigidAtoms = 0;
106 +
107        std::vector<Component*> components = simParams->getComponents();
108        
109        for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
# Line 153 | Line 158 | namespace oopse {
158                                                  + nGlobalRigidBodies_;
159    
160        nGlobalMols_ = molStampIds_.size();
156 –
157 – #ifdef IS_MPI    
161        molToProcMap_.resize(nGlobalMols_);
159 – #endif
160 –
162      }
163  
164    SimInfo::~SimInfo() {
# Line 195 | Line 196 | namespace oopse {
196        nBonds_ += mol->getNBonds();
197        nBends_ += mol->getNBends();
198        nTorsions_ += mol->getNTorsions();
199 +      nInversions_ += mol->getNInversions();
200        nRigidBodies_ += mol->getNRigidBodies();
201        nIntegrableObjects_ += mol->getNIntegrableObjects();
202        nCutoffGroups_ += mol->getNCutoffGroups();
203        nConstraints_ += mol->getNConstraintPairs();
204  
205 <      addExcludePairs(mol);
206 <        
205 >      addInteractionPairs(mol);
206 >  
207        return true;
208      } else {
209        return false;
# Line 220 | Line 222 | namespace oopse {
222        nBonds_ -= mol->getNBonds();
223        nBends_ -= mol->getNBends();
224        nTorsions_ -= mol->getNTorsions();
225 +      nInversions_ -= mol->getNInversions();
226        nRigidBodies_ -= mol->getNRigidBodies();
227        nIntegrableObjects_ -= mol->getNIntegrableObjects();
228        nCutoffGroups_ -= mol->getNCutoffGroups();
229        nConstraints_ -= mol->getNConstraintPairs();
230  
231 <      removeExcludePairs(mol);
231 >      removeInteractionPairs(mol);
232        molecules_.erase(mol->getGlobalIndex());
233  
234        delete mol;
# Line 351 | Line 354 | namespace oopse {
354  
355    }
356  
357 <  void SimInfo::addExcludePairs(Molecule* mol) {
357 >  void SimInfo::addInteractionPairs(Molecule* mol) {
358 >    ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
359      std::vector<Bond*>::iterator bondIter;
360      std::vector<Bend*>::iterator bendIter;
361      std::vector<Torsion*>::iterator torsionIter;
362 +    std::vector<Inversion*>::iterator inversionIter;
363      Bond* bond;
364      Bend* bend;
365      Torsion* torsion;
366 +    Inversion* inversion;
367      int a;
368      int b;
369      int c;
370      int d;
371  
372 <    std::map<int, std::set<int> > atomGroups;
372 >    // atomGroups can be used to add special interaction maps between
373 >    // groups of atoms that are in two separate rigid bodies.
374 >    // However, most site-site interactions between two rigid bodies
375 >    // are probably not special, just the ones between the physically
376 >    // bonded atoms.  Interactions *within* a single rigid body should
377 >    // always be excluded.  These are done at the bottom of this
378 >    // function.
379  
380 +    std::map<int, std::set<int> > atomGroups;
381      Molecule::RigidBodyIterator rbIter;
382      RigidBody* rb;
383      Molecule::IntegrableObjectIterator ii;
384      StuntDouble* integrableObject;
385      
386 <    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
387 <           integrableObject = mol->nextIntegrableObject(ii)) {
388 <
386 >    for (integrableObject = mol->beginIntegrableObject(ii);
387 >         integrableObject != NULL;
388 >         integrableObject = mol->nextIntegrableObject(ii)) {
389 >      
390        if (integrableObject->isRigidBody()) {
391 <          rb = static_cast<RigidBody*>(integrableObject);
392 <          std::vector<Atom*> atoms = rb->getAtoms();
393 <          std::set<int> rigidAtoms;
394 <          for (int i = 0; i < atoms.size(); ++i) {
395 <            rigidAtoms.insert(atoms[i]->getGlobalIndex());
396 <          }
397 <          for (int i = 0; i < atoms.size(); ++i) {
398 <            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
399 <          }      
391 >        rb = static_cast<RigidBody*>(integrableObject);
392 >        std::vector<Atom*> atoms = rb->getAtoms();
393 >        std::set<int> rigidAtoms;
394 >        for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
395 >          rigidAtoms.insert(atoms[i]->getGlobalIndex());
396 >        }
397 >        for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
398 >          atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
399 >        }      
400        } else {
401          std::set<int> oneAtomSet;
402          oneAtomSet.insert(integrableObject->getGlobalIndex());
403          atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));        
404        }
405      }  
406 +          
407 +    for (bond= mol->beginBond(bondIter); bond != NULL;
408 +         bond = mol->nextBond(bondIter)) {
409  
393 –    
394 –    
395 –    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
410        a = bond->getAtomA()->getGlobalIndex();
411 <      b = bond->getAtomB()->getGlobalIndex();        
412 <      exclude_.addPair(a, b);
411 >      b = bond->getAtomB()->getGlobalIndex();  
412 >    
413 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
414 >        oneTwoInteractions_.addPair(a, b);
415 >      } else {
416 >        excludedInteractions_.addPair(a, b);
417 >      }
418      }
419  
420 <    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
420 >    for (bend= mol->beginBend(bendIter); bend != NULL;
421 >         bend = mol->nextBend(bendIter)) {
422 >
423        a = bend->getAtomA()->getGlobalIndex();
424        b = bend->getAtomB()->getGlobalIndex();        
425        c = bend->getAtomC()->getGlobalIndex();
405 –      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
406 –      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
407 –      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
408 –
409 –      exclude_.addPairs(rigidSetA, rigidSetB);
410 –      exclude_.addPairs(rigidSetA, rigidSetC);
411 –      exclude_.addPairs(rigidSetB, rigidSetC);
426        
427 <      //exclude_.addPair(a, b);
428 <      //exclude_.addPair(a, c);
429 <      //exclude_.addPair(b, c);        
427 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
428 >        oneTwoInteractions_.addPair(a, b);      
429 >        oneTwoInteractions_.addPair(b, c);
430 >      } else {
431 >        excludedInteractions_.addPair(a, b);
432 >        excludedInteractions_.addPair(b, c);
433 >      }
434 >
435 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
436 >        oneThreeInteractions_.addPair(a, c);      
437 >      } else {
438 >        excludedInteractions_.addPair(a, c);
439 >      }
440      }
441  
442 <    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
442 >    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
443 >         torsion = mol->nextTorsion(torsionIter)) {
444 >
445        a = torsion->getAtomA()->getGlobalIndex();
446        b = torsion->getAtomB()->getGlobalIndex();        
447        c = torsion->getAtomC()->getGlobalIndex();        
448 <      d = torsion->getAtomD()->getGlobalIndex();        
423 <      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
424 <      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
425 <      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
426 <      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
427 <
428 <      exclude_.addPairs(rigidSetA, rigidSetB);
429 <      exclude_.addPairs(rigidSetA, rigidSetC);
430 <      exclude_.addPairs(rigidSetA, rigidSetD);
431 <      exclude_.addPairs(rigidSetB, rigidSetC);
432 <      exclude_.addPairs(rigidSetB, rigidSetD);
433 <      exclude_.addPairs(rigidSetC, rigidSetD);
448 >      d = torsion->getAtomD()->getGlobalIndex();      
449  
450 <      /*
451 <      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
452 <      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
453 <      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
454 <      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
455 <      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
456 <      exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
457 <        
458 <      
459 <      exclude_.addPair(a, b);
460 <      exclude_.addPair(a, c);
461 <      exclude_.addPair(a, d);
462 <      exclude_.addPair(b, c);
463 <      exclude_.addPair(b, d);
464 <      exclude_.addPair(c, d);        
465 <      */
450 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
451 >        oneTwoInteractions_.addPair(a, b);      
452 >        oneTwoInteractions_.addPair(b, c);
453 >        oneTwoInteractions_.addPair(c, d);
454 >      } else {
455 >        excludedInteractions_.addPair(a, b);
456 >        excludedInteractions_.addPair(b, c);
457 >        excludedInteractions_.addPair(c, d);
458 >      }
459 >
460 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
461 >        oneThreeInteractions_.addPair(a, c);      
462 >        oneThreeInteractions_.addPair(b, d);      
463 >      } else {
464 >        excludedInteractions_.addPair(a, c);
465 >        excludedInteractions_.addPair(b, d);
466 >      }
467 >
468 >      if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
469 >        oneFourInteractions_.addPair(a, d);      
470 >      } else {
471 >        excludedInteractions_.addPair(a, d);
472 >      }
473      }
474  
475 <    for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
475 >    for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
476 >         inversion = mol->nextInversion(inversionIter)) {
477 >
478 >      a = inversion->getAtomA()->getGlobalIndex();
479 >      b = inversion->getAtomB()->getGlobalIndex();        
480 >      c = inversion->getAtomC()->getGlobalIndex();        
481 >      d = inversion->getAtomD()->getGlobalIndex();        
482 >
483 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
484 >        oneTwoInteractions_.addPair(a, b);      
485 >        oneTwoInteractions_.addPair(a, c);
486 >        oneTwoInteractions_.addPair(a, d);
487 >      } else {
488 >        excludedInteractions_.addPair(a, b);
489 >        excludedInteractions_.addPair(a, c);
490 >        excludedInteractions_.addPair(a, d);
491 >      }
492 >
493 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
494 >        oneThreeInteractions_.addPair(b, c);    
495 >        oneThreeInteractions_.addPair(b, d);    
496 >        oneThreeInteractions_.addPair(c, d);      
497 >      } else {
498 >        excludedInteractions_.addPair(b, c);
499 >        excludedInteractions_.addPair(b, d);
500 >        excludedInteractions_.addPair(c, d);
501 >      }
502 >    }
503 >
504 >    for (rb = mol->beginRigidBody(rbIter); rb != NULL;
505 >         rb = mol->nextRigidBody(rbIter)) {
506        std::vector<Atom*> atoms = rb->getAtoms();
507 <      for (int i = 0; i < atoms.size() -1 ; ++i) {
508 <        for (int j = i + 1; j < atoms.size(); ++j) {
507 >      for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
508 >        for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
509            a = atoms[i]->getGlobalIndex();
510            b = atoms[j]->getGlobalIndex();
511 <          exclude_.addPair(a, b);
511 >          excludedInteractions_.addPair(a, b);
512          }
513        }
514      }        
515  
516    }
517  
518 <  void SimInfo::removeExcludePairs(Molecule* mol) {
518 >  void SimInfo::removeInteractionPairs(Molecule* mol) {
519 >    ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
520      std::vector<Bond*>::iterator bondIter;
521      std::vector<Bend*>::iterator bendIter;
522      std::vector<Torsion*>::iterator torsionIter;
523 +    std::vector<Inversion*>::iterator inversionIter;
524      Bond* bond;
525      Bend* bend;
526      Torsion* torsion;
527 +    Inversion* inversion;
528      int a;
529      int b;
530      int c;
531      int d;
532  
533      std::map<int, std::set<int> > atomGroups;
479 –
534      Molecule::RigidBodyIterator rbIter;
535      RigidBody* rb;
536      Molecule::IntegrableObjectIterator ii;
537      StuntDouble* integrableObject;
538      
539 <    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
540 <           integrableObject = mol->nextIntegrableObject(ii)) {
541 <
539 >    for (integrableObject = mol->beginIntegrableObject(ii);
540 >         integrableObject != NULL;
541 >         integrableObject = mol->nextIntegrableObject(ii)) {
542 >      
543        if (integrableObject->isRigidBody()) {
544 <          rb = static_cast<RigidBody*>(integrableObject);
545 <          std::vector<Atom*> atoms = rb->getAtoms();
546 <          std::set<int> rigidAtoms;
547 <          for (int i = 0; i < atoms.size(); ++i) {
548 <            rigidAtoms.insert(atoms[i]->getGlobalIndex());
549 <          }
550 <          for (int i = 0; i < atoms.size(); ++i) {
551 <            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
552 <          }      
544 >        rb = static_cast<RigidBody*>(integrableObject);
545 >        std::vector<Atom*> atoms = rb->getAtoms();
546 >        std::set<int> rigidAtoms;
547 >        for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
548 >          rigidAtoms.insert(atoms[i]->getGlobalIndex());
549 >        }
550 >        for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
551 >          atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
552 >        }      
553        } else {
554          std::set<int> oneAtomSet;
555          oneAtomSet.insert(integrableObject->getGlobalIndex());
# Line 502 | Line 557 | namespace oopse {
557        }
558      }  
559  
560 <    
561 <    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
560 >    for (bond= mol->beginBond(bondIter); bond != NULL;
561 >         bond = mol->nextBond(bondIter)) {
562 >      
563        a = bond->getAtomA()->getGlobalIndex();
564 <      b = bond->getAtomB()->getGlobalIndex();        
565 <      exclude_.removePair(a, b);
564 >      b = bond->getAtomB()->getGlobalIndex();  
565 >    
566 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
567 >        oneTwoInteractions_.removePair(a, b);
568 >      } else {
569 >        excludedInteractions_.removePair(a, b);
570 >      }
571      }
572  
573 <    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
573 >    for (bend= mol->beginBend(bendIter); bend != NULL;
574 >         bend = mol->nextBend(bendIter)) {
575 >
576        a = bend->getAtomA()->getGlobalIndex();
577        b = bend->getAtomB()->getGlobalIndex();        
578        c = bend->getAtomC()->getGlobalIndex();
516 –
517 –      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
518 –      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
519 –      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
520 –
521 –      exclude_.removePairs(rigidSetA, rigidSetB);
522 –      exclude_.removePairs(rigidSetA, rigidSetC);
523 –      exclude_.removePairs(rigidSetB, rigidSetC);
579        
580 <      //exclude_.removePair(a, b);
581 <      //exclude_.removePair(a, c);
582 <      //exclude_.removePair(b, c);        
580 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
581 >        oneTwoInteractions_.removePair(a, b);      
582 >        oneTwoInteractions_.removePair(b, c);
583 >      } else {
584 >        excludedInteractions_.removePair(a, b);
585 >        excludedInteractions_.removePair(b, c);
586 >      }
587 >
588 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
589 >        oneThreeInteractions_.removePair(a, c);      
590 >      } else {
591 >        excludedInteractions_.removePair(a, c);
592 >      }
593      }
594  
595 <    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
595 >    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
596 >         torsion = mol->nextTorsion(torsionIter)) {
597 >
598        a = torsion->getAtomA()->getGlobalIndex();
599        b = torsion->getAtomB()->getGlobalIndex();        
600        c = torsion->getAtomC()->getGlobalIndex();        
601 <      d = torsion->getAtomD()->getGlobalIndex();        
601 >      d = torsion->getAtomD()->getGlobalIndex();      
602 >  
603 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
604 >        oneTwoInteractions_.removePair(a, b);      
605 >        oneTwoInteractions_.removePair(b, c);
606 >        oneTwoInteractions_.removePair(c, d);
607 >      } else {
608 >        excludedInteractions_.removePair(a, b);
609 >        excludedInteractions_.removePair(b, c);
610 >        excludedInteractions_.removePair(c, d);
611 >      }
612  
613 <      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
614 <      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
615 <      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
616 <      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
613 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
614 >        oneThreeInteractions_.removePair(a, c);      
615 >        oneThreeInteractions_.removePair(b, d);      
616 >      } else {
617 >        excludedInteractions_.removePair(a, c);
618 >        excludedInteractions_.removePair(b, d);
619 >      }
620  
621 <      exclude_.removePairs(rigidSetA, rigidSetB);
622 <      exclude_.removePairs(rigidSetA, rigidSetC);
623 <      exclude_.removePairs(rigidSetA, rigidSetD);
624 <      exclude_.removePairs(rigidSetB, rigidSetC);
625 <      exclude_.removePairs(rigidSetB, rigidSetD);
626 <      exclude_.removePairs(rigidSetC, rigidSetD);
621 >      if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
622 >        oneFourInteractions_.removePair(a, d);      
623 >      } else {
624 >        excludedInteractions_.removePair(a, d);
625 >      }
626 >    }
627  
628 <      /*
629 <      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
550 <      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
551 <      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
552 <      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
553 <      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
554 <      exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
628 >    for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
629 >         inversion = mol->nextInversion(inversionIter)) {
630  
631 <      
632 <      exclude_.removePair(a, b);
633 <      exclude_.removePair(a, c);
634 <      exclude_.removePair(a, d);
635 <      exclude_.removePair(b, c);
636 <      exclude_.removePair(b, d);
637 <      exclude_.removePair(c, d);        
638 <      */
631 >      a = inversion->getAtomA()->getGlobalIndex();
632 >      b = inversion->getAtomB()->getGlobalIndex();        
633 >      c = inversion->getAtomC()->getGlobalIndex();        
634 >      d = inversion->getAtomD()->getGlobalIndex();        
635 >
636 >      if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
637 >        oneTwoInteractions_.removePair(a, b);      
638 >        oneTwoInteractions_.removePair(a, c);
639 >        oneTwoInteractions_.removePair(a, d);
640 >      } else {
641 >        excludedInteractions_.removePair(a, b);
642 >        excludedInteractions_.removePair(a, c);
643 >        excludedInteractions_.removePair(a, d);
644 >      }
645 >
646 >      if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
647 >        oneThreeInteractions_.removePair(b, c);    
648 >        oneThreeInteractions_.removePair(b, d);    
649 >        oneThreeInteractions_.removePair(c, d);      
650 >      } else {
651 >        excludedInteractions_.removePair(b, c);
652 >        excludedInteractions_.removePair(b, d);
653 >        excludedInteractions_.removePair(c, d);
654 >      }
655      }
656  
657 <    for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
657 >    for (rb = mol->beginRigidBody(rbIter); rb != NULL;
658 >         rb = mol->nextRigidBody(rbIter)) {
659        std::vector<Atom*> atoms = rb->getAtoms();
660 <      for (int i = 0; i < atoms.size() -1 ; ++i) {
661 <        for (int j = i + 1; j < atoms.size(); ++j) {
660 >      for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
661 >        for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
662            a = atoms[i]->getGlobalIndex();
663            b = atoms[j]->getGlobalIndex();
664 <          exclude_.removePair(a, b);
664 >          excludedInteractions_.removePair(a, b);
665          }
666        }
667      }        
668 <
668 >    
669    }
670 <
671 <
670 >  
671 >  
672    void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
673      int curStampId;
674 <
674 >    
675      //index from 0
676      curStampId = moleculeStamps_.size();
677  
# Line 664 | Line 756 | namespace oopse {
756      int useSF;
757      int useSP;
758      int useBoxDipole;
759 +
760      std::string myMethod;
761  
762      // set the useRF logical
763      useRF = 0;
764      useSF = 0;
765 +    useSP = 0;
766 +    useBoxDipole = 0;
767  
768  
769      if (simParams_->haveElectrostaticSummationMethod()) {
770        std::string myMethod = simParams_->getElectrostaticSummationMethod();
771        toUpper(myMethod);
772        if (myMethod == "REACTION_FIELD"){
773 <        useRF=1;
773 >        useRF = 1;
774        } else if (myMethod == "SHIFTED_FORCE"){
775          useSF = 1;
776        } else if (myMethod == "SHIFTED_POTENTIAL"){
# Line 686 | Line 781 | namespace oopse {
781      if (simParams_->haveAccumulateBoxDipole())
782        if (simParams_->getAccumulateBoxDipole())
783          useBoxDipole = 1;
784 +
785 +    useAtomicVirial_ = simParams_->getUseAtomicVirial();
786  
787      //loop over all of the atom types
788      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
# Line 764 | Line 861 | namespace oopse {
861      temp = useBoxDipole;
862      MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
863  
864 +    temp = useAtomicVirial_;
865 +    MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
866 +
867   #endif
868  
869      fInfo_.SIM_uses_PBC = usePBC;    
# Line 783 | Line 883 | namespace oopse {
883      fInfo_.SIM_uses_SF = useSF;
884      fInfo_.SIM_uses_SP = useSP;
885      fInfo_.SIM_uses_BoxDipole = useBoxDipole;
886 +    fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_;
887    }
888  
889    void SimInfo::setupFortranSim() {
890      int isError;
891 <    int nExclude;
891 >    int nExclude, nOneTwo, nOneThree, nOneFour;
892      std::vector<int> fortranGlobalGroupMembership;
893      
793 –    nExclude = exclude_.getSize();
894      isError = 0;
895  
896      //globalGroupMembership_ is filled by SimCreator    
# Line 822 | Line 922 | namespace oopse {
922            else
923              mfact.push_back( 1.0 );
924          }
825 –
925        }      
926      }
927  
# Line 846 | Line 945 | namespace oopse {
945      }
946      
947      //setup fortran simulation
849 –    int nGlobalExcludes = 0;
850 –    int* globalExcludes = NULL;
851 –    int* excludeList = exclude_.getExcludeList();
852 –    setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
853 –                   &nGlobalExcludes, globalExcludes, &molMembershipArray[0],
854 –                   &mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
948  
949 <    if( isError ){
949 >    nExclude = excludedInteractions_.getSize();
950 >    nOneTwo = oneTwoInteractions_.getSize();
951 >    nOneThree = oneThreeInteractions_.getSize();
952 >    nOneFour = oneFourInteractions_.getSize();
953  
954 +    int* excludeList = excludedInteractions_.getPairList();
955 +    int* oneTwoList = oneTwoInteractions_.getPairList();
956 +    int* oneThreeList = oneThreeInteractions_.getPairList();
957 +    int* oneFourList = oneFourInteractions_.getPairList();
958 +
959 +    setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0],
960 +                   &nExclude, excludeList,
961 +                   &nOneTwo, oneTwoList,
962 +                   &nOneThree, oneThreeList,
963 +                   &nOneFour, oneFourList,
964 +                   &molMembershipArray[0], &mfact[0], &nCutoffGroups_,
965 +                   &fortranGlobalGroupMembership[0], &isError);
966 +    
967 +    if( isError ){
968 +      
969        sprintf( painCave.errMsg,
970                 "There was an error setting the simulation information in fortran.\n" );
971        painCave.isFatal = 1;
972 <      painCave.severity = OOPSE_ERROR;
972 >      painCave.severity = OPENMD_ERROR;
973        simError();
974      }
975 <
976 < #ifdef IS_MPI
975 >    
976 >    
977      sprintf( checkPointMsg,
978               "succesfully sent the simulation information to fortran.\n");
979 <    MPIcheckPoint();
980 < #endif // is_mpi
979 >    
980 >    errorCheckPoint();
981 >    
982 >    // Setup number of neighbors in neighbor list if present
983 >    if (simParams_->haveNeighborListNeighbors()) {
984 >      int nlistNeighbors = simParams_->getNeighborListNeighbors();
985 >      setNeighbors(&nlistNeighbors);
986 >    }
987 >  
988 >
989    }
990  
991  
873 – #ifdef IS_MPI
992    void SimInfo::setupFortranParallel() {
993 <    
993 > #ifdef IS_MPI    
994      //SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
995      std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
996      std::vector<int> localToGlobalCutoffGroupIndex;
# Line 922 | Line 1040 | namespace oopse {
1040      }
1041  
1042      sprintf(checkPointMsg, " mpiRefresh successful.\n");
1043 <    MPIcheckPoint();
1043 >    errorCheckPoint();
1044  
1045 <
1045 > #endif
1046    }
1047  
930 – #endif
931 –
1048    void SimInfo::setupCutoff() {          
1049      
1050      ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
# Line 936 | Line 1052 | namespace oopse {
1052      // Check the cutoff policy
1053      int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
1054  
1055 +    // Set LJ shifting bools to false
1056 +    ljsp_ = 0;
1057 +    ljsf_ = 0;
1058 +
1059      std::string myPolicy;
1060      if (forceFieldOptions_.haveCutoffPolicy()){
1061        myPolicy = forceFieldOptions_.getCutoffPolicy();
# Line 985 | Line 1105 | namespace oopse {
1105            rsw_ = 0.85 * rcut_;
1106            sprintf(painCave.errMsg,
1107                    "SimCreator Warning: No value was set for the switchingRadius.\n"
1108 <                  "\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
1108 >                  "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
1109                    "\tswitchingRadius = %f. for this simulation\n", rsw_);
1110          painCave.isFatal = 0;
1111          simError();
# Line 993 | Line 1113 | namespace oopse {
1113            rsw_ = rcut_;
1114            sprintf(painCave.errMsg,
1115                    "SimCreator Warning: No value was set for the switchingRadius.\n"
1116 <                  "\tOOPSE will use the same value as the cutoffRadius.\n"
1116 >                  "\tOpenMD will use the same value as the cutoffRadius.\n"
1117                    "\tswitchingRadius = %f. for this simulation\n", rsw_);
1118            painCave.isFatal = 0;
1119            simError();
1120          }
1121        }
1122 <      
1123 <      notifyFortranCutoffs(&rcut_, &rsw_);
1122 >
1123 >      if (simParams_->haveElectrostaticSummationMethod()) {
1124 >        std::string myMethod = simParams_->getElectrostaticSummationMethod();
1125 >        toUpper(myMethod);
1126 >        
1127 >        if (myMethod == "SHIFTED_POTENTIAL") {
1128 >          ljsp_ = 1;
1129 >        } else if (myMethod == "SHIFTED_FORCE") {
1130 >          ljsf_ = 1;
1131 >        }
1132 >      }
1133 >
1134 >      notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1135        
1136      } else {
1137        
# Line 1008 | Line 1139 | namespace oopse {
1139        if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
1140          sprintf(painCave.errMsg,
1141                  "SimCreator Warning: No value was set for the cutoffRadius.\n"
1142 <                "\tOOPSE will use a default value of 15.0 angstroms"
1142 >                "\tOpenMD will use a default value of 15.0 angstroms"
1143                  "\tfor the cutoffRadius.\n");
1144          painCave.isFatal = 0;
1145          simError();
# Line 1017 | Line 1148 | namespace oopse {
1148          if (simParams_->haveElectrostaticSummationMethod()) {
1149            std::string myMethod = simParams_->getElectrostaticSummationMethod();
1150            toUpper(myMethod);
1151 <          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1151 >      
1152 >      // For the time being, we're tethering the LJ shifted behavior to the
1153 >      // electrostaticSummationMethod keyword options
1154 >          if (myMethod == "SHIFTED_POTENTIAL") {
1155 >            ljsp_ = 1;
1156 >          } else if (myMethod == "SHIFTED_FORCE") {
1157 >            ljsf_ = 1;
1158 >          }
1159 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1160              if (simParams_->haveSwitchingRadius()){
1161                sprintf(painCave.errMsg,
1162                        "SimInfo Warning: A value was set for the switchingRadius\n"
# Line 1034 | Line 1173 | namespace oopse {
1173          } else {        
1174            sprintf(painCave.errMsg,
1175                    "SimCreator Warning: No value was set for switchingRadius.\n"
1176 <                  "\tOOPSE will use a default value of\n"
1176 >                  "\tOpenMD will use a default value of\n"
1177                    "\t0.85 * cutoffRadius for the switchingRadius\n");
1178            painCave.isFatal = 0;
1179            simError();
1180            rsw_ = 0.85 * rcut_;
1181          }
1182 <        notifyFortranCutoffs(&rcut_, &rsw_);
1182 >
1183 >        notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1184 >
1185        } else {
1186          // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1187          // We'll punt and let fortran figure out the cutoffs later.
# Line 1125 | Line 1266 | namespace oopse {
1266                       "\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1267              painCave.isFatal = 0;
1268              simError();
1269 +          } else {
1270 +            alphaVal = simParams_->getDampingAlpha();
1271            }
1272 +          
1273          } else {
1274            // throw error        
1275            sprintf( painCave.errMsg,
# Line 1442 | Line 1586 | namespace oopse {
1586      IOIndexToIntegrableObject= v;
1587    }
1588  
1589 +  /* Returns the Volume of the simulation based on a ellipsoid with semi-axes
1590 +     based on the radius of gyration V=4/3*Pi*R_1*R_2*R_3
1591 +     where R_i are related to the principle inertia moments R_i = sqrt(C*I_i/N), this reduces to
1592 +     V = 4/3*Pi*(C/N)^3/2*sqrt(det(I)). See S.E. Baltazar et. al. Comp. Mat. Sci. 37 (2006) 526-536.
1593 +  */
1594 +  void SimInfo::getGyrationalVolume(RealType &volume){
1595 +    Mat3x3d intTensor;
1596 +    RealType det;
1597 +    Vector3d dummyAngMom;
1598 +    RealType sysconstants;
1599 +    RealType geomCnst;
1600 +
1601 +    geomCnst = 3.0/2.0;
1602 +    /* Get the inertial tensor and angular momentum for free*/
1603 +    getInertiaTensor(intTensor,dummyAngMom);
1604 +    
1605 +    det = intTensor.determinant();
1606 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1607 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1608 +    return;
1609 +  }
1610 +
1611 +  void SimInfo::getGyrationalVolume(RealType &volume, RealType &detI){
1612 +    Mat3x3d intTensor;
1613 +    Vector3d dummyAngMom;
1614 +    RealType sysconstants;
1615 +    RealType geomCnst;
1616 +
1617 +    geomCnst = 3.0/2.0;
1618 +    /* Get the inertial tensor and angular momentum for free*/
1619 +    getInertiaTensor(intTensor,dummyAngMom);
1620 +    
1621 +    detI = intTensor.determinant();
1622 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1623 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1624 +    return;
1625 +  }
1626   /*
1627     void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1628        assert( v.size() == nAtoms_ + nRigidBodies_);
# Line 1453 | Line 1634 | namespace oopse {
1634        return sdByGlobalIndex_.at(index);
1635      }  
1636   */  
1637 < }//end namespace oopse
1637 > }//end namespace OpenMD
1638  

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