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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include "nonbonded/InteractionManager.hpp"

namespace OpenMD {

  InteractionManager::InteractionManager() {

    initialized_ = false;
        
    lj_ = new LJ();
    gb_ = new GB();
    sticky_ = new Sticky();
    morse_ = new Morse();
    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_->setForceField(forceField_);
    maw_->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:
      AtomTypeProperties atp = atype1->getATP();    
      
      pair<map<int,AtomType*>::iterator,bool> ret;    
      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
      if (ret.second == false) {
        sprintf( painCave.errMsg,
                 "InteractionManager already had a previous entry with ident %d\n",
                 atp.ident);
        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->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:

    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
    set<AtomType*>::iterator it, jt;
    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
      atype1 = (*it);
      for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) {
        atype2 = (*jt);
        key = make_pair(atype1, atype2);
        
        if (interactions_[key].size() == 0) {
          sprintf( painCave.errMsg,
                   "InteractionManager unable to find an appropriate non-bonded\n"
                   "\tinteraction for atom types %s - %s\n",
                   atype1->getName().c_str(), atype2->getName().c_str());
          painCave.severity = OPENMD_INFO;
          painCave.isFatal = 1;
          simError();
        }
      }
    }

    initialized_ = true;
  }
  
  void InteractionManager::doPrePair(InteractionData idat){
    
    if (!initialized_) initialize();
         
    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)
      (*it)->calcForce(idat);
    
    return;    
  }

  void InteractionManager::doSkipCorrection(InteractionData idat){

    if (!initialized_) initialize();  
    
    set<NonBondedInteraction*>::iterator it;

    for (it = interactions_[ idat.atypes ].begin(); 
         it != interactions_[ idat.atypes ].end(); ++it){
      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(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:	1576
Committed:	Wed Jun 8 16:05:07 2011 UTC (13 years, 10 months ago) by gezelter
File size:	13838 byte(s)
Log Message:	migrating cutoff information from InteractionManager to ForceManager
#	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			* [4] Vardeman & Gezelter, in progress (2009).
40			*/
41
42			#include "nonbonded/InteractionManager.hpp"
43
44			namespace OpenMD {
45	gezelter	1535
46	gezelter	1576	InteractionManager::InteractionManager() {
47	gezelter	1535
48	gezelter	1576	initialized_ = false;
49
50			lj_ = new LJ();
51			gb_ = new GB();
52			sticky_ = new Sticky();
53			morse_ = new Morse();
54			eam_ = new EAM();
55			sc_ = new SC();
56			electrostatic_ = new Electrostatic();
57			maw_ = new MAW();
58	gezelter	1502	}
59
60			void InteractionManager::initialize() {
61
62	gezelter	1535	ForceField* forceField_ = info_->getForceField();
63
64	gezelter	1502	lj_->setForceField(forceField_);
65			gb_->setForceField(forceField_);
66			sticky_->setForceField(forceField_);
67			eam_->setForceField(forceField_);
68			sc_->setForceField(forceField_);
69			morse_->setForceField(forceField_);
70			electrostatic_->setForceField(forceField_);
71	gezelter	1532	maw_->setForceField(forceField_);
72	gezelter	1502
73			ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
74			ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
75			AtomType* atype1;
76			AtomType* atype2;
77			pair<AtomType, AtomType> key;
78			pair<set<NonBondedInteraction*>::iterator, bool> ret;
79
80			for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
81			atype1 = atomTypes->nextType(i1)) {
82
83			// add it to the map:
84			AtomTypeProperties atp = atype1->getATP();
85
86			pair<map<int,AtomType*>::iterator,bool> ret;
87			ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
88			if (ret.second == false) {
89			sprintf( painCave.errMsg,
90			"InteractionManager already had a previous entry with ident %d\n",
91			atp.ident);
92			painCave.severity = OPENMD_INFO;
93			painCave.isFatal = 0;
94			simError();
95			}
96			}
97
98			// Now, iterate over all known types and add to the interaction map:
99
100			map<int, AtomType*>::iterator it1, it2;
101			for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
102			atype1 = (*it1).second;
103
104			for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
105			atype2 = (*it2).second;
106
107			bool vdwExplicit = false;
108			bool metExplicit = false;
109			bool hbExplicit = false;
110
111			key = make_pair(atype1, atype2);
112
113			if (atype1->isLennardJones() && atype2->isLennardJones()) {
114			interactions_[key].insert(lj_);
115			}
116			if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
117			interactions_[key].insert(electrostatic_);
118			}
119			if (atype1->isSticky() && atype2->isSticky() ) {
120			interactions_[key].insert(sticky_);
121			}
122			if (atype1->isStickyPower() && atype2->isStickyPower() ) {
123			interactions_[key].insert(sticky_);
124			}
125			if (atype1->isEAM() && atype2->isEAM() ) {
126			interactions_[key].insert(eam_);
127			}
128			if (atype1->isSC() && atype2->isSC() ) {
129			interactions_[key].insert(sc_);
130			}
131			if (atype1->isGayBerne() && atype2->isGayBerne() ) {
132			interactions_[key].insert(gb_);
133			}
134			if ((atype1->isGayBerne() && atype2->isLennardJones())
135			\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
136			interactions_[key].insert(gb_);
137			}
138
139			// look for an explicitly-set non-bonded interaction type using the
140			// two atom types.
141			NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
142	gezelter	1535
143			if (nbiType != NULL) {
144	gezelter	1502
145	gezelter	1535	if (nbiType->isLennardJones()) {
146			// We found an explicit Lennard-Jones interaction.
147			// override all other vdw entries for this pair of atom types:
148			set<NonBondedInteraction*>::iterator it;
149			for (it = interactions_[key].begin();
150			it != interactions_[key].end(); ++it) {
151			InteractionFamily ifam = (*it)->getFamily();
152			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
153			}
154			interactions_[key].insert(lj_);
155			vdwExplicit = true;
156	gezelter	1502	}
157	gezelter	1535
158			if (nbiType->isMorse()) {
159			if (vdwExplicit) {
160			sprintf( painCave.errMsg,
161			"InteractionManager::initialize found more than one "
162			"explicit \n"
163			"\tvan der Waals interaction for atom types %s - %s\n",
164			atype1->getName().c_str(), atype2->getName().c_str());
165			painCave.severity = OPENMD_ERROR;
166			painCave.isFatal = 1;
167			simError();
168			}
169			// We found an explicit Morse interaction.
170			// override all other vdw entries for this pair of atom types:
171			set<NonBondedInteraction*>::iterator it;
172			for (it = interactions_[key].begin();
173			it != interactions_[key].end(); ++it) {
174			InteractionFamily ifam = (*it)->getFamily();
175			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
176			}
177			interactions_[key].insert(morse_);
178			vdwExplicit = true;
179	gezelter	1502	}
180	gezelter	1535
181			if (nbiType->isEAM()) {
182			// We found an explicit EAM interaction.
183			// override all other metallic entries for this pair of atom types:
184			set<NonBondedInteraction*>::iterator it;
185			for (it = interactions_[key].begin();
186			it != interactions_[key].end(); ++it) {
187			InteractionFamily ifam = (*it)->getFamily();
188			if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
189			}
190			interactions_[key].insert(eam_);
191			metExplicit = true;
192	gezelter	1502	}
193	gezelter	1535
194			if (nbiType->isSC()) {
195			if (metExplicit) {
196			sprintf( painCave.errMsg,
197			"InteractionManager::initialize found more than one "
198			"explicit\n"
199			"\tmetallic interaction for atom types %s - %s\n",
200			atype1->getName().c_str(), atype2->getName().c_str());
201			painCave.severity = OPENMD_ERROR;
202			painCave.isFatal = 1;
203			simError();
204			}
205			// We found an explicit Sutton-Chen interaction.
206			// override all other metallic entries for this pair of atom types:
207			set<NonBondedInteraction*>::iterator it;
208			for (it = interactions_[key].begin();
209			it != interactions_[key].end(); ++it) {
210			InteractionFamily ifam = (*it)->getFamily();
211			if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
212			}
213			interactions_[key].insert(sc_);
214			metExplicit = true;
215	gezelter	1502	}
216	gezelter	1535
217			if (nbiType->isMAW()) {
218			if (vdwExplicit) {
219			sprintf( painCave.errMsg,
220			"InteractionManager::initialize found more than one "
221			"explicit\n"
222			"\tvan der Waals interaction for atom types %s - %s\n",
223			atype1->getName().c_str(), atype2->getName().c_str());
224			painCave.severity = OPENMD_ERROR;
225			painCave.isFatal = 1;
226			simError();
227			}
228			// We found an explicit MAW interaction.
229			// override all other vdw entries for this pair of atom types:
230			set<NonBondedInteraction*>::iterator it;
231			for (it = interactions_[key].begin();
232			it != interactions_[key].end(); ++it) {
233			InteractionFamily ifam = (*it)->getFamily();
234			if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
235			}
236			interactions_[key].insert(maw_);
237			vdwExplicit = true;
238			}
239	gezelter	1502	}
240			}
241			}
242
243	gezelter	1535
244			// make sure every pair of atom types in this simulation has a
245			// non-bonded interaction:
246
247			set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
248			set<AtomType*>::iterator it, jt;
249			for (it = simTypes.begin(); it != simTypes.end(); ++it) {
250			atype1 = (*it);
251			for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) {
252			atype2 = (*jt);
253	gezelter	1502	key = make_pair(atype1, atype2);
254
255			if (interactions_[key].size() == 0) {
256			sprintf( painCave.errMsg,
257			"InteractionManager unable to find an appropriate non-bonded\n"
258			"\tinteraction for atom types %s - %s\n",
259			atype1->getName().c_str(), atype2->getName().c_str());
260			painCave.severity = OPENMD_INFO;
261			painCave.isFatal = 1;
262			simError();
263			}
264			}
265			}
266	gezelter	1535
267			initialized_ = true;
268			}
269	gezelter	1502
270	gezelter	1545	void InteractionManager::doPrePair(InteractionData idat){
271	gezelter	1502
272			if (!initialized_) initialize();
273	gezelter	1545
274	gezelter	1504	set<NonBondedInteraction*>::iterator it;
275
276	gezelter	1571	for (it = interactions_[ idat.atypes ].begin();
277			it != interactions_[ idat.atypes ].end(); ++it){
278	gezelter	1504	if ((*it)->getFamily() == METALLIC_FAMILY) {
279	gezelter	1545	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
280	gezelter	1504	}
281			}
282	gezelter	1502
283			return;
284			}
285	gezelter	1504
286	gezelter	1545	void InteractionManager::doPreForce(SelfData sdat){
287	gezelter	1502
288	gezelter	1504	if (!initialized_) initialize();
289	gezelter	1545
290			pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
291	gezelter	1504	set<NonBondedInteraction*>::iterator it;
292	gezelter	1502
293	gezelter	1504	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
294			if ((*it)->getFamily() == METALLIC_FAMILY) {
295	gezelter	1545	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
296	gezelter	1504	}
297			}
298
299	gezelter	1502	return;
300			}
301
302	gezelter	1545	void InteractionManager::doPair(InteractionData idat){
303	gezelter	1504
304	gezelter	1502	if (!initialized_) initialize();
305	gezelter	1545
306	gezelter	1502	set<NonBondedInteraction*>::iterator it;
307
308	gezelter	1571	for (it = interactions_[ idat.atypes ].begin();
309			it != interactions_[ idat.atypes ].end(); ++it)
310	gezelter	1502	(*it)->calcForce(idat);
311
312			return;
313			}
314
315	gezelter	1545	void InteractionManager::doSkipCorrection(InteractionData idat){
316	gezelter	1502
317	gezelter	1545	if (!initialized_) initialize();
318	gezelter	1504
319			set<NonBondedInteraction*>::iterator it;
320
321	gezelter	1571	for (it = interactions_[ idat.atypes ].begin();
322			it != interactions_[ idat.atypes ].end(); ++it){
323	gezelter	1504	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
324	gezelter	1545	dynamic_cast<ElectrostaticInteraction>(it)->calcSkipCorrection(idat);
325	gezelter	1504	}
326			}
327	gezelter	1502
328	gezelter	1504	return;
329	gezelter	1502	}
330
331	gezelter	1545	void InteractionManager::doSelfCorrection(SelfData sdat){
332	gezelter	1502
333			if (!initialized_) initialize();
334	gezelter	1504
335	gezelter	1545	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
336	gezelter	1504	set<NonBondedInteraction*>::iterator it;
337	gezelter	1502
338	gezelter	1504	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
339			if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
340	gezelter	1545	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
341	gezelter	1504	}
342			}
343	gezelter	1536
344	gezelter	1504	return;
345	gezelter	1502	}
346
347	gezelter	1505	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
348			if (!initialized_) initialize();
349
350			AtomType* atype = typeMap_[*atid];
351
352			pair<AtomType, AtomType> key = make_pair(atype, atype);
353			set<NonBondedInteraction*>::iterator it;
354			RealType cutoff = 0.0;
355
356			for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
357	gezelter	1545	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
358	gezelter	1505	return cutoff;
359			}
360
361	gezelter	1528	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
362			if (!initialized_) initialize();
363
364			pair<AtomType, AtomType> key = make_pair(atype, atype);
365			set<NonBondedInteraction*>::iterator it;
366			RealType cutoff = 0.0;
367
368			for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
369	gezelter	1545	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
370	gezelter	1528	return cutoff;
371			}
372	gezelter	1502	} //end namespace OpenMD