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, 234107 (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();
  }

  InteractionManager::~InteractionManager() {
    delete lj_;
    delete gb_;
    delete sticky_;
    delete morse_;
    delete repulsivePower_;
    delete eam_;
    delete sc_;
    delete electrostatic_;
    delete maw_;
  }

  void InteractionManager::initialize() {

    if (initialized_) return; 

    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;
    
    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;
                               
        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) {

          bool vdwExplicit = false;
          bool metExplicit = false;
          // bool hbExplicit = false;

          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::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:	1874
Committed:	Wed May 15 15:09:35 2013 UTC (11 years, 11 months ago) by gezelter
File size:	15332 byte(s)
Log Message:	Fixed a bunch of cppcheck warnings.
#	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, 234107 (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	InteractionManager::~InteractionManager() {
63	delete lj_;
64	delete gb_;
65	delete sticky_;
66	delete morse_;
67	delete repulsivePower_;
68	delete eam_;
69	delete sc_;
70	delete electrostatic_;
71	delete maw_;
72	}
73
74	void InteractionManager::initialize() {
75
76	if (initialized_) return;
77
78	ForceField* forceField_ = info_->getForceField();
79
80	lj_->setForceField(forceField_);
81	gb_->setForceField(forceField_);
82	sticky_->setForceField(forceField_);
83	eam_->setForceField(forceField_);
84	sc_->setForceField(forceField_);
85	morse_->setForceField(forceField_);
86	electrostatic_->setSimInfo(info_);
87	electrostatic_->setForceField(forceField_);
88	maw_->setForceField(forceField_);
89	repulsivePower_->setForceField(forceField_);
90
91	ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
92	ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
93	AtomType* atype1;
94	AtomType* atype2;
95	pair<AtomType, AtomType> key;
96
97	for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
98	atype1 = atomTypes->nextType(i1)) {
99
100	// add it to the map:
101
102	pair<map<int,AtomType*>::iterator,bool> ret;
103	ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
104	if (ret.second == false) {
105	sprintf( painCave.errMsg,
106	"InteractionManager already had a previous entry with ident %d\n",
107	atype1->getIdent());
108	painCave.severity = OPENMD_INFO;
109	painCave.isFatal = 0;
110	simError();
111	}
112	}
113
114	// Now, iterate over all known types and add to the interaction map:
115
116	map<int, AtomType*>::iterator it1, it2;
117	for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
118	atype1 = (*it1).second;
119
120	for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
121	atype2 = (*it2).second;
122
123	key = make_pair(atype1, atype2);
124
125	if (atype1->isLennardJones() && atype2->isLennardJones()) {
126	interactions_[key].insert(lj_);
127	}
128	if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
129	interactions_[key].insert(electrostatic_);
130	}
131	if (atype1->isSticky() && atype2->isSticky() ) {
132	interactions_[key].insert(sticky_);
133	}
134	if (atype1->isStickyPower() && atype2->isStickyPower() ) {
135	interactions_[key].insert(sticky_);
136	}
137	if (atype1->isEAM() && atype2->isEAM() ) {
138	interactions_[key].insert(eam_);
139	}
140	if (atype1->isSC() && atype2->isSC() ) {
141	interactions_[key].insert(sc_);
142	}
143	if (atype1->isGayBerne() && atype2->isGayBerne() ) {
144	interactions_[key].insert(gb_);
145	}
146	if ((atype1->isGayBerne() && atype2->isLennardJones())
147	\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
148	interactions_[key].insert(gb_);
149	}
150
151	// look for an explicitly-set non-bonded interaction type using the
152	// two atom types.
153	NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
154
155	if (nbiType != NULL) {
156
157	bool vdwExplicit = false;
158	bool metExplicit = false;
159	// bool hbExplicit = false;
160
161	if (nbiType->isLennardJones()) {
162	// We found an explicit Lennard-Jones interaction.
163	// override all other vdw entries for this pair of atom types:
164	set<NonBondedInteraction*>::iterator it;
165	for (it = interactions_[key].begin();
166	it != interactions_[key].end(); ++it) {
167	InteractionFamily ifam = (*it)->getFamily();
168	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
169	}
170	interactions_[key].insert(lj_);
171	vdwExplicit = true;
172	}
173
174	if (nbiType->isMorse()) {
175	if (vdwExplicit) {
176	sprintf( painCave.errMsg,
177	"InteractionManager::initialize found more than one "
178	"explicit \n"
179	"\tvan der Waals interaction for atom types %s - %s\n",
180	atype1->getName().c_str(), atype2->getName().c_str());
181	painCave.severity = OPENMD_ERROR;
182	painCave.isFatal = 1;
183	simError();
184	}
185	// We found an explicit Morse interaction.
186	// override all other vdw entries for this pair of atom types:
187	set<NonBondedInteraction*>::iterator it;
188	for (it = interactions_[key].begin();
189	it != interactions_[key].end(); ++it) {
190	InteractionFamily ifam = (*it)->getFamily();
191	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
192	}
193	interactions_[key].insert(morse_);
194	vdwExplicit = true;
195	}
196
197	if (nbiType->isRepulsivePower()) {
198	if (vdwExplicit) {
199	sprintf( painCave.errMsg,
200	"InteractionManager::initialize found more than one "
201	"explicit \n"
202	"\tvan der Waals interaction for atom types %s - %s\n",
203	atype1->getName().c_str(), atype2->getName().c_str());
204	painCave.severity = OPENMD_ERROR;
205	painCave.isFatal = 1;
206	simError();
207	}
208	// We found an explicit RepulsivePower interaction.
209	// override all other vdw entries for this pair of atom types:
210	set<NonBondedInteraction*>::iterator it;
211	for (it = interactions_[key].begin();
212	it != interactions_[key].end(); ++it) {
213	InteractionFamily ifam = (*it)->getFamily();
214	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
215	}
216	interactions_[key].insert(repulsivePower_);
217	vdwExplicit = true;
218	}
219
220
221	if (nbiType->isEAM()) {
222	// We found an explicit EAM interaction.
223	// override all other metallic entries for this pair of atom types:
224	set<NonBondedInteraction*>::iterator it;
225	for (it = interactions_[key].begin();
226	it != interactions_[key].end(); ++it) {
227	InteractionFamily ifam = (*it)->getFamily();
228	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
229	}
230	interactions_[key].insert(eam_);
231	metExplicit = true;
232	}
233
234	if (nbiType->isSC()) {
235	if (metExplicit) {
236	sprintf( painCave.errMsg,
237	"InteractionManager::initialize found more than one "
238	"explicit\n"
239	"\tmetallic interaction for atom types %s - %s\n",
240	atype1->getName().c_str(), atype2->getName().c_str());
241	painCave.severity = OPENMD_ERROR;
242	painCave.isFatal = 1;
243	simError();
244	}
245	// We found an explicit Sutton-Chen interaction.
246	// override all other metallic entries for this pair of atom types:
247	set<NonBondedInteraction*>::iterator it;
248	for (it = interactions_[key].begin();
249	it != interactions_[key].end(); ++it) {
250	InteractionFamily ifam = (*it)->getFamily();
251	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
252	}
253	interactions_[key].insert(sc_);
254	metExplicit = true;
255	}
256
257	if (nbiType->isMAW()) {
258	if (vdwExplicit) {
259	sprintf( painCave.errMsg,
260	"InteractionManager::initialize found more than one "
261	"explicit\n"
262	"\tvan der Waals interaction for atom types %s - %s\n",
263	atype1->getName().c_str(), atype2->getName().c_str());
264	painCave.severity = OPENMD_ERROR;
265	painCave.isFatal = 1;
266	simError();
267	}
268	// We found an explicit MAW interaction.
269	// override all other vdw entries for this pair of atom types:
270	set<NonBondedInteraction*>::iterator it;
271	for (it = interactions_[key].begin();
272	it != interactions_[key].end(); ++it) {
273	InteractionFamily ifam = (*it)->getFamily();
274	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
275	}
276	interactions_[key].insert(maw_);
277	vdwExplicit = true;
278	}
279	}
280	}
281	}
282
283
284	// Make sure every pair of atom types in this simulation has a
285	// non-bonded interaction. If not, just inform the user.
286
287	set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
288	set<AtomType*>::iterator it, jt;
289
290	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
291	atype1 = (*it);
292	for (jt = it; jt != simTypes.end(); ++jt) {
293	atype2 = (*jt);
294	key = make_pair(atype1, atype2);
295
296	if (interactions_[key].size() == 0) {
297	sprintf( painCave.errMsg,
298	"InteractionManager could not find a matching non-bonded\n"
299	"\tinteraction for atom types %s - %s\n"
300	"\tProceeding without this interaction.\n",
301	atype1->getName().c_str(), atype2->getName().c_str());
302	painCave.severity = OPENMD_INFO;
303	painCave.isFatal = 0;
304	simError();
305	}
306	}
307	}
308
309	initialized_ = true;
310	}
311
312	void InteractionManager::setCutoffRadius(RealType rcut) {
313
314	electrostatic_->setCutoffRadius(rcut);
315	eam_->setCutoffRadius(rcut);
316	}
317
318	void InteractionManager::doPrePair(InteractionData idat){
319
320	if (!initialized_) initialize();
321
322	// excluded interaction, so just return
323	if (idat.excluded) return;
324
325	set<NonBondedInteraction*>::iterator it;
326
327	for (it = interactions_[ idat.atypes ].begin();
328	it != interactions_[ idat.atypes ].end(); ++it){
329	if ((*it)->getFamily() == METALLIC_FAMILY) {
330	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
331	}
332	}
333
334	return;
335	}
336
337	void InteractionManager::doPreForce(SelfData sdat){
338
339	if (!initialized_) initialize();
340
341	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
342	set<NonBondedInteraction*>::iterator it;
343
344	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
345	if ((*it)->getFamily() == METALLIC_FAMILY) {
346	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
347	}
348	}
349
350	return;
351	}
352
353	void InteractionManager::doPair(InteractionData idat){
354
355	if (!initialized_) initialize();
356
357	set<NonBondedInteraction*>::iterator it;
358
359	for (it = interactions_[ idat.atypes ].begin();
360	it != interactions_[ idat.atypes ].end(); ++it) {
361
362	// electrostatics still has to worry about indirect
363	// contributions from excluded pairs of atoms:
364
365	if (!idat.excluded \|\| (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
366	(*it)->calcForce(idat);
367	}
368	}
369
370	return;
371	}
372
373	void InteractionManager::doSelfCorrection(SelfData sdat){
374
375	if (!initialized_) initialize();
376
377	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
378	set<NonBondedInteraction*>::iterator it;
379
380	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
381	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
382	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
383	}
384	}
385
386	return;
387	}
388
389	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
390	if (!initialized_) initialize();
391
392	AtomType* atype = typeMap_[*atid];
393
394	pair<AtomType, AtomType> key = make_pair(atype, atype);
395	set<NonBondedInteraction*>::iterator it;
396	RealType cutoff = 0.0;
397
398	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
399	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
400	return cutoff;
401	}
402
403	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
404	if (!initialized_) initialize();
405
406	pair<AtomType, AtomType> key = make_pair(atype, atype);
407	set<NonBondedInteraction*>::iterator it;
408	RealType cutoff = 0.0;
409
410	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
411	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
412	return cutoff;
413	}
414	} //end namespace OpenMD