src/nonbonded/InteractionManager.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "nonbonded/InteractionManager.hpp"

namespace OpenMD {

  InteractionManager::InteractionManager() {

    initialized_ = false;
        
    lj_ = new LJ();
    gb_ = new GB();
    sticky_ = new Sticky();
    morse_ = new Morse();
    repulsivePower_ = new RepulsivePower();
    eam_ = new EAM();
    sc_ = new SC();
    electrostatic_ = new Electrostatic();
    maw_ = new MAW();
  }

  void InteractionManager::initialize() {
    
    ForceField* forceField_ = info_->getForceField();
    
    lj_->setForceField(forceField_);
    gb_->setForceField(forceField_);
    sticky_->setForceField(forceField_);
    eam_->setForceField(forceField_);
    sc_->setForceField(forceField_);
    morse_->setForceField(forceField_);
    electrostatic_->setSimInfo(info_);
    electrostatic_->setForceField(forceField_);
    maw_->setForceField(forceField_);
    repulsivePower_->setForceField(forceField_);

    ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
    ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
    AtomType* atype1;
    AtomType* atype2;
    pair<AtomType*, AtomType*> key;
    pair<set<NonBondedInteraction*>::iterator, bool> ret;
    
    for (atype1 = atomTypes->beginType(i1); atype1 != NULL; 
         atype1 = atomTypes->nextType(i1)) {
      
      // add it to the map:
      
      pair<map<int,AtomType*>::iterator,bool> ret;    
      ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
      if (ret.second == false) {
        sprintf( painCave.errMsg,
                 "InteractionManager already had a previous entry with ident %d\n",
                 atype1->getIdent());
        painCave.severity = OPENMD_INFO;
        painCave.isFatal = 0;
        simError();                 
      }
    }
    
    // Now, iterate over all known types and add to the interaction map:
    
    map<int, AtomType*>::iterator it1, it2;
    for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
      atype1 = (*it1).second;

      for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {        
        atype2 = (*it2).second;
        
        bool vdwExplicit = false;
        bool metExplicit = false;
        bool hbExplicit = false;
                       
        key = make_pair(atype1, atype2);
        
        if (atype1->isLennardJones() && atype2->isLennardJones()) {
          interactions_[key].insert(lj_);
        }
        if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
          interactions_[key].insert(electrostatic_);
        }
        if (atype1->isSticky() && atype2->isSticky() ) {
          interactions_[key].insert(sticky_);
        }
        if (atype1->isStickyPower() && atype2->isStickyPower() ) {
          interactions_[key].insert(sticky_);
        }
        if (atype1->isEAM() && atype2->isEAM() ) {
          interactions_[key].insert(eam_);
        }
        if (atype1->isSC() && atype2->isSC() ) {
          interactions_[key].insert(sc_);
        }
        if (atype1->isGayBerne() && atype2->isGayBerne() ) {
          interactions_[key].insert(gb_);
        }
        if ((atype1->isGayBerne() && atype2->isLennardJones())
            || (atype1->isLennardJones() && atype2->isGayBerne())) {
          interactions_[key].insert(gb_);
        } 
        
        // look for an explicitly-set non-bonded interaction type using the 
        // two atom types.
        NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
        
        if (nbiType != NULL) {

          if (nbiType->isLennardJones()) {
            // We found an explicit Lennard-Jones interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(lj_);
            vdwExplicit = true;
          }
          
          if (nbiType->isMorse()) {
            if (vdwExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit \n"
                       "\tvan der Waals interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit Morse interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(morse_);
            vdwExplicit = true;
          }

          if (nbiType->isRepulsivePower()) {
            if (vdwExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit \n"
                       "\tvan der Waals interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit RepulsivePower interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(repulsivePower_);
            vdwExplicit = true;
          }
          
          
          if (nbiType->isEAM()) {
            // We found an explicit EAM interaction.  
            // override all other metallic entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(eam_);
            metExplicit = true;
          }
          
          if (nbiType->isSC()) {
            if (metExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit\n"
                       "\tmetallic interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit Sutton-Chen interaction.  
            // override all other metallic entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(sc_);
            metExplicit = true;
          }
          
          if (nbiType->isMAW()) {
            if (vdwExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit\n"
                       "\tvan der Waals interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit MAW interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(maw_);
            vdwExplicit = true;
          }        
        }
      }
    }
    
    
    // Make sure every pair of atom types in this simulation has a
    // non-bonded interaction.  If not, just inform the user.

    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
    set<AtomType*>::iterator it, jt;

    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
      atype1 = (*it);
      for (jt = it; jt != simTypes.end(); ++jt) {
        atype2 = (*jt);
        key = make_pair(atype1, atype2);
        
        if (interactions_[key].size() == 0) {
          sprintf( painCave.errMsg,
                   "InteractionManager could not find a matching non-bonded\n"
                   "\tinteraction for atom types %s - %s\n"
                   "\tProceeding without this interaction.\n",
                   atype1->getName().c_str(), atype2->getName().c_str());
          painCave.severity = OPENMD_INFO;
          painCave.isFatal = 0;
          simError();
        }
      }
    }

    initialized_ = true;
  }

  void InteractionManager::setCutoffRadius(RealType rcut) {
    
    electrostatic_->setCutoffRadius(rcut);
    eam_->setCutoffRadius(rcut);
  }

  void InteractionManager::setSwitchingRadius(RealType rswitch) {
    electrostatic_->setSwitchingRadius(rswitch);
  }
  
  void InteractionManager::doPrePair(InteractionData idat){
    
    if (!initialized_) initialize();
         
    // excluded interaction, so just return
    if (idat.excluded) return;

    set<NonBondedInteraction*>::iterator it;

    for (it = interactions_[ idat.atypes ].begin(); 
         it != interactions_[ idat.atypes ].end(); ++it){
      if ((*it)->getFamily() == METALLIC_FAMILY) {
        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
      }
    }
    
    return;    
  }
  
  void InteractionManager::doPreForce(SelfData sdat){

    if (!initialized_) initialize();
    
    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
    set<NonBondedInteraction*>::iterator it;
    
    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
      if ((*it)->getFamily() == METALLIC_FAMILY) {
        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
      }
    }
    
    return;    
  }

  void InteractionManager::doPair(InteractionData idat){
    
    if (!initialized_) initialize();

    set<NonBondedInteraction*>::iterator it;

    for (it = interactions_[ idat.atypes ].begin(); 
         it != interactions_[ idat.atypes ].end(); ++it) {

      // electrostatics still has to worry about indirect
      // contributions from excluded pairs of atoms:

      if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
        (*it)->calcForce(idat);
      }
    }
    
    return;    
  }

  void InteractionManager::doSelfCorrection(SelfData sdat){

    if (!initialized_) initialize();
    
    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
    set<NonBondedInteraction*>::iterator it;

    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
      }
    }
      
    return;    
  }

  RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
    if (!initialized_) initialize();
    
    AtomType* atype = typeMap_[*atid];

    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
    set<NonBondedInteraction*>::iterator it;
    RealType cutoff = 0.0;
    
    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));   
    return cutoff;    
  }

  RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
    if (!initialized_) initialize();
    
    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
    set<NonBondedInteraction*>::iterator it;
    RealType cutoff = 0.0;
    
    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));   
    return cutoff;    
  }
} //end namespace OpenMD
Revision:	1710
Committed:	Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
File size:	15251 byte(s)
Log Message:	Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
#	User	Rev	Content
1	gezelter	1502	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
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.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1502	*/
42
43			#include "nonbonded/InteractionManager.hpp"
44
45			namespace OpenMD {
46	gezelter	1535
47	gezelter	1576	InteractionManager::InteractionManager() {
48	gezelter	1535
49	gezelter	1576	initialized_ = false;
50
51			lj_ = new LJ();
52			gb_ = new GB();
53			sticky_ = new Sticky();
54			morse_ = new Morse();
55	jmichalk	1656	repulsivePower_ = new RepulsivePower();
56	gezelter	1576	eam_ = new EAM();
57			sc_ = new SC();
58			electrostatic_ = new Electrostatic();
59			maw_ = new MAW();
60	gezelter	1502	}
61
62			void InteractionManager::initialize() {
63
64	gezelter	1535	ForceField* forceField_ = info_->getForceField();
65
66	gezelter	1502	lj_->setForceField(forceField_);
67			gb_->setForceField(forceField_);
68			sticky_->setForceField(forceField_);
69			eam_->setForceField(forceField_);
70			sc_->setForceField(forceField_);
71			morse_->setForceField(forceField_);
72	gezelter	1584	electrostatic_->setSimInfo(info_);
73	gezelter	1502	electrostatic_->setForceField(forceField_);
74	gezelter	1532	maw_->setForceField(forceField_);
75	jmichalk	1656	repulsivePower_->setForceField(forceField_);
76	gezelter	1502
77			ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
78			ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
79			AtomType* atype1;
80			AtomType* atype2;
81			pair<AtomType, AtomType> key;
82			pair<set<NonBondedInteraction*>::iterator, bool> ret;
83
84			for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
85			atype1 = atomTypes->nextType(i1)) {
86
87			// add it to the map:
88
89			pair<map<int,AtomType*>::iterator,bool> ret;
90	gezelter	1710	ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
91	gezelter	1502	if (ret.second == false) {
92			sprintf( painCave.errMsg,
93			"InteractionManager already had a previous entry with ident %d\n",
94	gezelter	1710	atype1->getIdent());
95	gezelter	1502	painCave.severity = OPENMD_INFO;
96			painCave.isFatal = 0;
97			simError();
98			}
99			}
100
101			// Now, iterate over all known types and add to the interaction map:
102
103			map<int, AtomType*>::iterator it1, it2;
104			for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
105			atype1 = (*it1).second;
106
107			for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
108			atype2 = (*it2).second;
109
110			bool vdwExplicit = false;
111			bool metExplicit = false;
112			bool hbExplicit = false;
113
114			key = make_pair(atype1, atype2);
115
116			if (atype1->isLennardJones() && atype2->isLennardJones()) {
117			interactions_[key].insert(lj_);
118			}
119			if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
120			interactions_[key].insert(electrostatic_);
121			}
122			if (atype1->isSticky() && atype2->isSticky() ) {
123			interactions_[key].insert(sticky_);
124			}
125			if (atype1->isStickyPower() && atype2->isStickyPower() ) {
126			interactions_[key].insert(sticky_);
127			}
128			if (atype1->isEAM() && atype2->isEAM() ) {
129			interactions_[key].insert(eam_);
130			}
131			if (atype1->isSC() && atype2->isSC() ) {
132			interactions_[key].insert(sc_);
133			}
134			if (atype1->isGayBerne() && atype2->isGayBerne() ) {
135			interactions_[key].insert(gb_);
136			}
137			if ((atype1->isGayBerne() && atype2->isLennardJones())
138			\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
139			interactions_[key].insert(gb_);
140			}
141
142			// look for an explicitly-set non-bonded interaction type using the
143			// two atom types.
144			NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
145	gezelter	1535
146			if (nbiType != NULL) {
147	gezelter	1502
148	gezelter	1535	if (nbiType->isLennardJones()) {
149			// We found an explicit Lennard-Jones interaction.
150			// override all other vdw entries for this pair of atom types:
151			set<NonBondedInteraction*>::iterator it;
152			for (it = interactions_[key].begin();
153			it != interactions_[key].end(); ++it) {
154			InteractionFamily ifam = (*it)->getFamily();
155			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
156			}
157			interactions_[key].insert(lj_);
158			vdwExplicit = true;
159	gezelter	1502	}
160	gezelter	1535
161			if (nbiType->isMorse()) {
162			if (vdwExplicit) {
163			sprintf( painCave.errMsg,
164			"InteractionManager::initialize found more than one "
165			"explicit \n"
166			"\tvan der Waals interaction for atom types %s - %s\n",
167			atype1->getName().c_str(), atype2->getName().c_str());
168			painCave.severity = OPENMD_ERROR;
169			painCave.isFatal = 1;
170			simError();
171			}
172			// We found an explicit Morse interaction.
173			// override all other vdw entries for this pair of atom types:
174			set<NonBondedInteraction*>::iterator it;
175			for (it = interactions_[key].begin();
176			it != interactions_[key].end(); ++it) {
177			InteractionFamily ifam = (*it)->getFamily();
178			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
179			}
180			interactions_[key].insert(morse_);
181			vdwExplicit = true;
182	gezelter	1502	}
183	jmichalk	1656
184			if (nbiType->isRepulsivePower()) {
185			if (vdwExplicit) {
186			sprintf( painCave.errMsg,
187			"InteractionManager::initialize found more than one "
188			"explicit \n"
189			"\tvan der Waals interaction for atom types %s - %s\n",
190			atype1->getName().c_str(), atype2->getName().c_str());
191			painCave.severity = OPENMD_ERROR;
192			painCave.isFatal = 1;
193			simError();
194			}
195			// We found an explicit RepulsivePower interaction.
196			// override all other vdw entries for this pair of atom types:
197			set<NonBondedInteraction*>::iterator it;
198			for (it = interactions_[key].begin();
199			it != interactions_[key].end(); ++it) {
200			InteractionFamily ifam = (*it)->getFamily();
201			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
202			}
203			interactions_[key].insert(repulsivePower_);
204			vdwExplicit = true;
205			}
206	gezelter	1535
207	jmichalk	1656
208	gezelter	1535	if (nbiType->isEAM()) {
209			// We found an explicit EAM interaction.
210			// override all other metallic entries for this pair of atom types:
211			set<NonBondedInteraction*>::iterator it;
212			for (it = interactions_[key].begin();
213			it != interactions_[key].end(); ++it) {
214			InteractionFamily ifam = (*it)->getFamily();
215			if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
216			}
217			interactions_[key].insert(eam_);
218			metExplicit = true;
219	gezelter	1502	}
220	gezelter	1535
221			if (nbiType->isSC()) {
222			if (metExplicit) {
223			sprintf( painCave.errMsg,
224			"InteractionManager::initialize found more than one "
225			"explicit\n"
226			"\tmetallic interaction for atom types %s - %s\n",
227			atype1->getName().c_str(), atype2->getName().c_str());
228			painCave.severity = OPENMD_ERROR;
229			painCave.isFatal = 1;
230			simError();
231			}
232			// We found an explicit Sutton-Chen interaction.
233			// override all other metallic entries for this pair of atom types:
234			set<NonBondedInteraction*>::iterator it;
235			for (it = interactions_[key].begin();
236			it != interactions_[key].end(); ++it) {
237			InteractionFamily ifam = (*it)->getFamily();
238			if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
239			}
240			interactions_[key].insert(sc_);
241			metExplicit = true;
242	gezelter	1502	}
243	gezelter	1535
244			if (nbiType->isMAW()) {
245			if (vdwExplicit) {
246			sprintf( painCave.errMsg,
247			"InteractionManager::initialize found more than one "
248			"explicit\n"
249			"\tvan der Waals interaction for atom types %s - %s\n",
250			atype1->getName().c_str(), atype2->getName().c_str());
251			painCave.severity = OPENMD_ERROR;
252			painCave.isFatal = 1;
253			simError();
254			}
255			// We found an explicit MAW interaction.
256			// override all other vdw entries for this pair of atom types:
257			set<NonBondedInteraction*>::iterator it;
258			for (it = interactions_[key].begin();
259			it != interactions_[key].end(); ++it) {
260			InteractionFamily ifam = (*it)->getFamily();
261			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
262			}
263			interactions_[key].insert(maw_);
264			vdwExplicit = true;
265			}
266	gezelter	1502	}
267			}
268			}
269
270	gezelter	1535
271	gezelter	1583	// Make sure every pair of atom types in this simulation has a
272			// non-bonded interaction. If not, just inform the user.
273	gezelter	1535
274			set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
275			set<AtomType*>::iterator it, jt;
276	gezelter	1583
277	gezelter	1535	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
278			atype1 = (*it);
279	gezelter	1583	for (jt = it; jt != simTypes.end(); ++jt) {
280	gezelter	1535	atype2 = (*jt);
281	gezelter	1502	key = make_pair(atype1, atype2);
282
283			if (interactions_[key].size() == 0) {
284			sprintf( painCave.errMsg,
285	gezelter	1583	"InteractionManager could not find a matching non-bonded\n"
286			"\tinteraction for atom types %s - %s\n"
287			"\tProceeding without this interaction.\n",
288	gezelter	1502	atype1->getName().c_str(), atype2->getName().c_str());
289			painCave.severity = OPENMD_INFO;
290	gezelter	1583	painCave.isFatal = 0;
291	gezelter	1502	simError();
292			}
293			}
294			}
295	gezelter	1535
296			initialized_ = true;
297			}
298	gezelter	1584
299			void InteractionManager::setCutoffRadius(RealType rcut) {
300	gezelter	1587
301	gezelter	1584	electrostatic_->setCutoffRadius(rcut);
302	gezelter	1586	eam_->setCutoffRadius(rcut);
303	gezelter	1584	}
304
305			void InteractionManager::setSwitchingRadius(RealType rswitch) {
306			electrostatic_->setSwitchingRadius(rswitch);
307			}
308	gezelter	1502
309	gezelter	1545	void InteractionManager::doPrePair(InteractionData idat){
310	gezelter	1502
311			if (!initialized_) initialize();
312	gezelter	1545
313	gezelter	1587	// excluded interaction, so just return
314			if (idat.excluded) return;
315
316	gezelter	1504	set<NonBondedInteraction*>::iterator it;
317
318	gezelter	1571	for (it = interactions_[ idat.atypes ].begin();
319			it != interactions_[ idat.atypes ].end(); ++it){
320	gezelter	1504	if ((*it)->getFamily() == METALLIC_FAMILY) {
321	gezelter	1545	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
322	gezelter	1504	}
323			}
324	gezelter	1502
325			return;
326			}
327	gezelter	1504
328	gezelter	1545	void InteractionManager::doPreForce(SelfData sdat){
329	gezelter	1502
330	gezelter	1504	if (!initialized_) initialize();
331	gezelter	1545
332			pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
333	gezelter	1504	set<NonBondedInteraction*>::iterator it;
334	gezelter	1502
335	gezelter	1504	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
336			if ((*it)->getFamily() == METALLIC_FAMILY) {
337	gezelter	1545	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
338	gezelter	1504	}
339			}
340
341	gezelter	1502	return;
342			}
343
344	gezelter	1545	void InteractionManager::doPair(InteractionData idat){
345	gezelter	1504
346	gezelter	1502	if (!initialized_) initialize();
347	gezelter	1587
348	gezelter	1502	set<NonBondedInteraction*>::iterator it;
349
350	gezelter	1571	for (it = interactions_[ idat.atypes ].begin();
351	gezelter	1587	it != interactions_[ idat.atypes ].end(); ++it) {
352	gezelter	1502
353	gezelter	1587	// electrostatics still has to worry about indirect
354			// contributions from excluded pairs of atoms:
355	gezelter	1502
356	gezelter	1587	if (!idat.excluded \|\| (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
357			(*it)->calcForce(idat);
358	gezelter	1504	}
359			}
360	gezelter	1502
361	gezelter	1504	return;
362	gezelter	1502	}
363
364	gezelter	1545	void InteractionManager::doSelfCorrection(SelfData sdat){
365	gezelter	1502
366			if (!initialized_) initialize();
367	gezelter	1504
368	gezelter	1545	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
369	gezelter	1504	set<NonBondedInteraction*>::iterator it;
370	gezelter	1502
371	gezelter	1504	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
372			if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
373	gezelter	1545	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
374	gezelter	1504	}
375			}
376	gezelter	1536
377	gezelter	1504	return;
378	gezelter	1502	}
379
380	gezelter	1505	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
381			if (!initialized_) initialize();
382
383			AtomType* atype = typeMap_[*atid];
384
385			pair<AtomType, AtomType> key = make_pair(atype, atype);
386			set<NonBondedInteraction*>::iterator it;
387			RealType cutoff = 0.0;
388
389			for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
390	gezelter	1545	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
391	gezelter	1505	return cutoff;
392			}
393
394	gezelter	1528	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
395			if (!initialized_) initialize();
396
397			pair<AtomType, AtomType> key = make_pair(atype, atype);
398			set<NonBondedInteraction*>::iterator it;
399			RealType cutoff = 0.0;
400
401			for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
402	gezelter	1545	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
403	gezelter	1528	return cutoff;
404			}
405	gezelter	1502	} //end namespace OpenMD