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() {

    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;
    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:	1755
Committed:	Thu Jun 14 01:58:35 2012 UTC (12 years, 10 months ago) by gezelter
File size:	15275 byte(s)
Log Message:	general bugfixes
#	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	if (initialized_) return;
65
66	ForceField* forceField_ = info_->getForceField();
67
68	lj_->setForceField(forceField_);
69	gb_->setForceField(forceField_);
70	sticky_->setForceField(forceField_);
71	eam_->setForceField(forceField_);
72	sc_->setForceField(forceField_);
73	morse_->setForceField(forceField_);
74	electrostatic_->setSimInfo(info_);
75	electrostatic_->setForceField(forceField_);
76	maw_->setForceField(forceField_);
77	repulsivePower_->setForceField(forceField_);
78
79	ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
80	ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
81	AtomType* atype1;
82	AtomType* atype2;
83	pair<AtomType, AtomType> key;
84	pair<set<NonBondedInteraction*>::iterator, bool> ret;
85
86	for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
87	atype1 = atomTypes->nextType(i1)) {
88
89	// add it to the map:
90
91	pair<map<int,AtomType*>::iterator,bool> ret;
92	ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
93	if (ret.second == false) {
94	sprintf( painCave.errMsg,
95	"InteractionManager already had a previous entry with ident %d\n",
96	atype1->getIdent());
97	painCave.severity = OPENMD_INFO;
98	painCave.isFatal = 0;
99	simError();
100	}
101	}
102
103	// Now, iterate over all known types and add to the interaction map:
104
105	map<int, AtomType*>::iterator it1, it2;
106	for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
107	atype1 = (*it1).second;
108
109	for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
110	atype2 = (*it2).second;
111
112	bool vdwExplicit = false;
113	bool metExplicit = false;
114	bool hbExplicit = false;
115
116	key = make_pair(atype1, atype2);
117
118	if (atype1->isLennardJones() && atype2->isLennardJones()) {
119	interactions_[key].insert(lj_);
120	}
121	if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
122	interactions_[key].insert(electrostatic_);
123	}
124	if (atype1->isSticky() && atype2->isSticky() ) {
125	interactions_[key].insert(sticky_);
126	}
127	if (atype1->isStickyPower() && atype2->isStickyPower() ) {
128	interactions_[key].insert(sticky_);
129	}
130	if (atype1->isEAM() && atype2->isEAM() ) {
131	interactions_[key].insert(eam_);
132	}
133	if (atype1->isSC() && atype2->isSC() ) {
134	interactions_[key].insert(sc_);
135	}
136	if (atype1->isGayBerne() && atype2->isGayBerne() ) {
137	interactions_[key].insert(gb_);
138	}
139	if ((atype1->isGayBerne() && atype2->isLennardJones())
140	\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
141	interactions_[key].insert(gb_);
142	}
143
144	// look for an explicitly-set non-bonded interaction type using the
145	// two atom types.
146	NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
147
148	if (nbiType != NULL) {
149
150	if (nbiType->isLennardJones()) {
151	// We found an explicit Lennard-Jones interaction.
152	// override all other vdw entries for this pair of atom types:
153	set<NonBondedInteraction*>::iterator it;
154	for (it = interactions_[key].begin();
155	it != interactions_[key].end(); ++it) {
156	InteractionFamily ifam = (*it)->getFamily();
157	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
158	}
159	interactions_[key].insert(lj_);
160	vdwExplicit = true;
161	}
162
163	if (nbiType->isMorse()) {
164	if (vdwExplicit) {
165	sprintf( painCave.errMsg,
166	"InteractionManager::initialize found more than one "
167	"explicit \n"
168	"\tvan der Waals interaction for atom types %s - %s\n",
169	atype1->getName().c_str(), atype2->getName().c_str());
170	painCave.severity = OPENMD_ERROR;
171	painCave.isFatal = 1;
172	simError();
173	}
174	// We found an explicit Morse interaction.
175	// override all other vdw entries for this pair of atom types:
176	set<NonBondedInteraction*>::iterator it;
177	for (it = interactions_[key].begin();
178	it != interactions_[key].end(); ++it) {
179	InteractionFamily ifam = (*it)->getFamily();
180	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
181	}
182	interactions_[key].insert(morse_);
183	vdwExplicit = true;
184	}
185
186	if (nbiType->isRepulsivePower()) {
187	if (vdwExplicit) {
188	sprintf( painCave.errMsg,
189	"InteractionManager::initialize found more than one "
190	"explicit \n"
191	"\tvan der Waals interaction for atom types %s - %s\n",
192	atype1->getName().c_str(), atype2->getName().c_str());
193	painCave.severity = OPENMD_ERROR;
194	painCave.isFatal = 1;
195	simError();
196	}
197	// We found an explicit RepulsivePower interaction.
198	// override all other vdw entries for this pair of atom types:
199	set<NonBondedInteraction*>::iterator it;
200	for (it = interactions_[key].begin();
201	it != interactions_[key].end(); ++it) {
202	InteractionFamily ifam = (*it)->getFamily();
203	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
204	}
205	interactions_[key].insert(repulsivePower_);
206	vdwExplicit = true;
207	}
208
209
210	if (nbiType->isEAM()) {
211	// We found an explicit EAM interaction.
212	// override all other metallic entries for this pair of atom types:
213	set<NonBondedInteraction*>::iterator it;
214	for (it = interactions_[key].begin();
215	it != interactions_[key].end(); ++it) {
216	InteractionFamily ifam = (*it)->getFamily();
217	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
218	}
219	interactions_[key].insert(eam_);
220	metExplicit = true;
221	}
222
223	if (nbiType->isSC()) {
224	if (metExplicit) {
225	sprintf( painCave.errMsg,
226	"InteractionManager::initialize found more than one "
227	"explicit\n"
228	"\tmetallic interaction for atom types %s - %s\n",
229	atype1->getName().c_str(), atype2->getName().c_str());
230	painCave.severity = OPENMD_ERROR;
231	painCave.isFatal = 1;
232	simError();
233	}
234	// We found an explicit Sutton-Chen interaction.
235	// override all other metallic entries for this pair of atom types:
236	set<NonBondedInteraction*>::iterator it;
237	for (it = interactions_[key].begin();
238	it != interactions_[key].end(); ++it) {
239	InteractionFamily ifam = (*it)->getFamily();
240	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
241	}
242	interactions_[key].insert(sc_);
243	metExplicit = true;
244	}
245
246	if (nbiType->isMAW()) {
247	if (vdwExplicit) {
248	sprintf( painCave.errMsg,
249	"InteractionManager::initialize found more than one "
250	"explicit\n"
251	"\tvan der Waals interaction for atom types %s - %s\n",
252	atype1->getName().c_str(), atype2->getName().c_str());
253	painCave.severity = OPENMD_ERROR;
254	painCave.isFatal = 1;
255	simError();
256	}
257	// We found an explicit MAW interaction.
258	// override all other vdw entries for this pair of atom types:
259	set<NonBondedInteraction*>::iterator it;
260	for (it = interactions_[key].begin();
261	it != interactions_[key].end(); ++it) {
262	InteractionFamily ifam = (*it)->getFamily();
263	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
264	}
265	interactions_[key].insert(maw_);
266	vdwExplicit = true;
267	}
268	}
269	}
270	}
271
272
273	// Make sure every pair of atom types in this simulation has a
274	// non-bonded interaction. If not, just inform the user.
275
276	set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
277	set<AtomType*>::iterator it, jt;
278
279	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
280	atype1 = (*it);
281	for (jt = it; jt != simTypes.end(); ++jt) {
282	atype2 = (*jt);
283	key = make_pair(atype1, atype2);
284
285	if (interactions_[key].size() == 0) {
286	sprintf( painCave.errMsg,
287	"InteractionManager could not find a matching non-bonded\n"
288	"\tinteraction for atom types %s - %s\n"
289	"\tProceeding without this interaction.\n",
290	atype1->getName().c_str(), atype2->getName().c_str());
291	painCave.severity = OPENMD_INFO;
292	painCave.isFatal = 0;
293	simError();
294	}
295	}
296	}
297
298	initialized_ = true;
299	}
300
301	void InteractionManager::setCutoffRadius(RealType rcut) {
302
303	electrostatic_->setCutoffRadius(rcut);
304	eam_->setCutoffRadius(rcut);
305	}
306
307	void InteractionManager::setSwitchingRadius(RealType rswitch) {
308	electrostatic_->setSwitchingRadius(rswitch);
309	}
310
311	void InteractionManager::doPrePair(InteractionData idat){
312
313	if (!initialized_) initialize();
314
315	// excluded interaction, so just return
316	if (idat.excluded) return;
317
318	set<NonBondedInteraction*>::iterator it;
319
320	for (it = interactions_[ idat.atypes ].begin();
321	it != interactions_[ idat.atypes ].end(); ++it){
322	if ((*it)->getFamily() == METALLIC_FAMILY) {
323	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
324	}
325	}
326
327	return;
328	}
329
330	void InteractionManager::doPreForce(SelfData sdat){
331
332	if (!initialized_) initialize();
333
334	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
335	set<NonBondedInteraction*>::iterator it;
336
337	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
338	if ((*it)->getFamily() == METALLIC_FAMILY) {
339	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
340	}
341	}
342
343	return;
344	}
345
346	void InteractionManager::doPair(InteractionData idat){
347
348	if (!initialized_) initialize();
349
350	set<NonBondedInteraction*>::iterator it;
351
352	for (it = interactions_[ idat.atypes ].begin();
353	it != interactions_[ idat.atypes ].end(); ++it) {
354
355	// electrostatics still has to worry about indirect
356	// contributions from excluded pairs of atoms:
357
358	if (!idat.excluded \|\| (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
359	(*it)->calcForce(idat);
360	}
361	}
362
363	return;
364	}
365
366	void InteractionManager::doSelfCorrection(SelfData sdat){
367
368	if (!initialized_) initialize();
369
370	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
371	set<NonBondedInteraction*>::iterator it;
372
373	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
374	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
375	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
376	}
377	}
378
379	return;
380	}
381
382	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
383	if (!initialized_) initialize();
384
385	AtomType* atype = typeMap_[*atid];
386
387	pair<AtomType, AtomType> key = make_pair(atype, atype);
388	set<NonBondedInteraction*>::iterator it;
389	RealType cutoff = 0.0;
390
391	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
392	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
393	return cutoff;
394	}
395
396	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
397	if (!initialized_) initialize();
398
399	pair<AtomType, AtomType> key = make_pair(atype, atype);
400	set<NonBondedInteraction*>::iterator it;
401	RealType cutoff = 0.0;
402
403	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
404	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
405	return cutoff;
406	}
407	} //end namespace OpenMD