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.
#	Content
1	/*
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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#include "nonbonded/InteractionManager.hpp"
44
45	namespace OpenMD {
46
47	InteractionManager::InteractionManager() {
48
49	initialized_ = false;
50
51	lj_ = new LJ();
52	gb_ = new GB();
53	sticky_ = new Sticky();
54	morse_ = new Morse();
55	repulsivePower_ = new RepulsivePower();
56	eam_ = new EAM();
57	sc_ = new SC();
58	electrostatic_ = new Electrostatic();
59	maw_ = new MAW();
60	}
61
62	void InteractionManager::initialize() {
63
64	ForceField* forceField_ = info_->getForceField();
65
66	lj_->setForceField(forceField_);
67	gb_->setForceField(forceField_);
68	sticky_->setForceField(forceField_);
69	eam_->setForceField(forceField_);
70	sc_->setForceField(forceField_);
71	morse_->setForceField(forceField_);
72	electrostatic_->setSimInfo(info_);
73	electrostatic_->setForceField(forceField_);
74	maw_->setForceField(forceField_);
75	repulsivePower_->setForceField(forceField_);
76
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	ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
91	if (ret.second == false) {
92	sprintf( painCave.errMsg,
93	"InteractionManager already had a previous entry with ident %d\n",
94	atype1->getIdent());
95	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
146	if (nbiType != NULL) {
147
148	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	}
160
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	}
183
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
207
208	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	}
220
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	}
243
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	}
267	}
268	}
269
270
271	// Make sure every pair of atom types in this simulation has a
272	// non-bonded interaction. If not, just inform the user.
273
274	set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
275	set<AtomType*>::iterator it, jt;
276
277	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
278	atype1 = (*it);
279	for (jt = it; jt != simTypes.end(); ++jt) {
280	atype2 = (*jt);
281	key = make_pair(atype1, atype2);
282
283	if (interactions_[key].size() == 0) {
284	sprintf( painCave.errMsg,
285	"InteractionManager could not find a matching non-bonded\n"
286	"\tinteraction for atom types %s - %s\n"
287	"\tProceeding without this interaction.\n",
288	atype1->getName().c_str(), atype2->getName().c_str());
289	painCave.severity = OPENMD_INFO;
290	painCave.isFatal = 0;
291	simError();
292	}
293	}
294	}
295
296	initialized_ = true;
297	}
298
299	void InteractionManager::setCutoffRadius(RealType rcut) {
300
301	electrostatic_->setCutoffRadius(rcut);
302	eam_->setCutoffRadius(rcut);
303	}
304
305	void InteractionManager::setSwitchingRadius(RealType rswitch) {
306	electrostatic_->setSwitchingRadius(rswitch);
307	}
308
309	void InteractionManager::doPrePair(InteractionData idat){
310
311	if (!initialized_) initialize();
312
313	// excluded interaction, so just return
314	if (idat.excluded) return;
315
316	set<NonBondedInteraction*>::iterator it;
317
318	for (it = interactions_[ idat.atypes ].begin();
319	it != interactions_[ idat.atypes ].end(); ++it){
320	if ((*it)->getFamily() == METALLIC_FAMILY) {
321	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
322	}
323	}
324
325	return;
326	}
327
328	void InteractionManager::doPreForce(SelfData sdat){
329
330	if (!initialized_) initialize();
331
332	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
333	set<NonBondedInteraction*>::iterator it;
334
335	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
336	if ((*it)->getFamily() == METALLIC_FAMILY) {
337	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
338	}
339	}
340
341	return;
342	}
343
344	void InteractionManager::doPair(InteractionData idat){
345
346	if (!initialized_) initialize();
347
348	set<NonBondedInteraction*>::iterator it;
349
350	for (it = interactions_[ idat.atypes ].begin();
351	it != interactions_[ idat.atypes ].end(); ++it) {
352
353	// electrostatics still has to worry about indirect
354	// contributions from excluded pairs of atoms:
355
356	if (!idat.excluded \|\| (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
357	(*it)->calcForce(idat);
358	}
359	}
360
361	return;
362	}
363
364	void InteractionManager::doSelfCorrection(SelfData sdat){
365
366	if (!initialized_) initialize();
367
368	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
369	set<NonBondedInteraction*>::iterator it;
370
371	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
372	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
373	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
374	}
375	}
376
377	return;
378	}
379
380	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	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
391	return cutoff;
392	}
393
394	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	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
403	return cutoff;
404	}
405	} //end namespace OpenMD