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_->setSimInfo(info_);
    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.  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();
         
    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:	1586
Committed:	Tue Jun 21 06:34:35 2011 UTC (13 years, 10 months ago) by gezelter
File size:	14210 byte(s)
Log Message:	bug fixes
#	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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#include "nonbonded/InteractionManager.hpp"
43
44	namespace OpenMD {
45
46	InteractionManager::InteractionManager() {
47
48	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	}
59
60	void InteractionManager::initialize() {
61
62	ForceField* forceField_ = info_->getForceField();
63
64	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_->setSimInfo(info_);
71	electrostatic_->setForceField(forceField_);
72	maw_->setForceField(forceField_);
73
74	ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
75	ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
76	AtomType* atype1;
77	AtomType* atype2;
78	pair<AtomType, AtomType> key;
79	pair<set<NonBondedInteraction*>::iterator, bool> ret;
80
81	for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
82	atype1 = atomTypes->nextType(i1)) {
83
84	// add it to the map:
85	AtomTypeProperties atp = atype1->getATP();
86
87	pair<map<int,AtomType*>::iterator,bool> ret;
88	ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
89	if (ret.second == false) {
90	sprintf( painCave.errMsg,
91	"InteractionManager already had a previous entry with ident %d\n",
92	atp.ident);
93	painCave.severity = OPENMD_INFO;
94	painCave.isFatal = 0;
95	simError();
96	}
97	}
98
99	// Now, iterate over all known types and add to the interaction map:
100
101	map<int, AtomType*>::iterator it1, it2;
102	for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
103	atype1 = (*it1).second;
104
105	for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
106	atype2 = (*it2).second;
107
108	bool vdwExplicit = false;
109	bool metExplicit = false;
110	bool hbExplicit = false;
111
112	key = make_pair(atype1, atype2);
113
114	if (atype1->isLennardJones() && atype2->isLennardJones()) {
115	interactions_[key].insert(lj_);
116	}
117	if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
118	interactions_[key].insert(electrostatic_);
119	}
120	if (atype1->isSticky() && atype2->isSticky() ) {
121	interactions_[key].insert(sticky_);
122	}
123	if (atype1->isStickyPower() && atype2->isStickyPower() ) {
124	interactions_[key].insert(sticky_);
125	}
126	if (atype1->isEAM() && atype2->isEAM() ) {
127	interactions_[key].insert(eam_);
128	}
129	if (atype1->isSC() && atype2->isSC() ) {
130	interactions_[key].insert(sc_);
131	}
132	if (atype1->isGayBerne() && atype2->isGayBerne() ) {
133	interactions_[key].insert(gb_);
134	}
135	if ((atype1->isGayBerne() && atype2->isLennardJones())
136	\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
137	interactions_[key].insert(gb_);
138	}
139
140	// look for an explicitly-set non-bonded interaction type using the
141	// two atom types.
142	NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
143
144	if (nbiType != NULL) {
145
146	if (nbiType->isLennardJones()) {
147	// We found an explicit Lennard-Jones interaction.
148	// override all other vdw entries for this pair of atom types:
149	set<NonBondedInteraction*>::iterator it;
150	for (it = interactions_[key].begin();
151	it != interactions_[key].end(); ++it) {
152	InteractionFamily ifam = (*it)->getFamily();
153	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
154	}
155	interactions_[key].insert(lj_);
156	vdwExplicit = true;
157	}
158
159	if (nbiType->isMorse()) {
160	if (vdwExplicit) {
161	sprintf( painCave.errMsg,
162	"InteractionManager::initialize found more than one "
163	"explicit \n"
164	"\tvan der Waals interaction for atom types %s - %s\n",
165	atype1->getName().c_str(), atype2->getName().c_str());
166	painCave.severity = OPENMD_ERROR;
167	painCave.isFatal = 1;
168	simError();
169	}
170	// We found an explicit Morse interaction.
171	// override all other vdw entries for this pair of atom types:
172	set<NonBondedInteraction*>::iterator it;
173	for (it = interactions_[key].begin();
174	it != interactions_[key].end(); ++it) {
175	InteractionFamily ifam = (*it)->getFamily();
176	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
177	}
178	interactions_[key].insert(morse_);
179	vdwExplicit = true;
180	}
181
182	if (nbiType->isEAM()) {
183	// We found an explicit EAM interaction.
184	// override all other metallic entries for this pair of atom types:
185	set<NonBondedInteraction*>::iterator it;
186	for (it = interactions_[key].begin();
187	it != interactions_[key].end(); ++it) {
188	InteractionFamily ifam = (*it)->getFamily();
189	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
190	}
191	interactions_[key].insert(eam_);
192	metExplicit = true;
193	}
194
195	if (nbiType->isSC()) {
196	if (metExplicit) {
197	sprintf( painCave.errMsg,
198	"InteractionManager::initialize found more than one "
199	"explicit\n"
200	"\tmetallic interaction for atom types %s - %s\n",
201	atype1->getName().c_str(), atype2->getName().c_str());
202	painCave.severity = OPENMD_ERROR;
203	painCave.isFatal = 1;
204	simError();
205	}
206	// We found an explicit Sutton-Chen interaction.
207	// override all other metallic entries for this pair of atom types:
208	set<NonBondedInteraction*>::iterator it;
209	for (it = interactions_[key].begin();
210	it != interactions_[key].end(); ++it) {
211	InteractionFamily ifam = (*it)->getFamily();
212	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
213	}
214	interactions_[key].insert(sc_);
215	metExplicit = true;
216	}
217
218	if (nbiType->isMAW()) {
219	if (vdwExplicit) {
220	sprintf( painCave.errMsg,
221	"InteractionManager::initialize found more than one "
222	"explicit\n"
223	"\tvan der Waals interaction for atom types %s - %s\n",
224	atype1->getName().c_str(), atype2->getName().c_str());
225	painCave.severity = OPENMD_ERROR;
226	painCave.isFatal = 1;
227	simError();
228	}
229	// We found an explicit MAW interaction.
230	// override all other vdw entries for this pair of atom types:
231	set<NonBondedInteraction*>::iterator it;
232	for (it = interactions_[key].begin();
233	it != interactions_[key].end(); ++it) {
234	InteractionFamily ifam = (*it)->getFamily();
235	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
236	}
237	interactions_[key].insert(maw_);
238	vdwExplicit = true;
239	}
240	}
241	}
242	}
243
244
245	// Make sure every pair of atom types in this simulation has a
246	// non-bonded interaction. If not, just inform the user.
247
248	set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
249	set<AtomType*>::iterator it, jt;
250
251	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
252	atype1 = (*it);
253	for (jt = it; jt != simTypes.end(); ++jt) {
254	atype2 = (*jt);
255	key = make_pair(atype1, atype2);
256
257	if (interactions_[key].size() == 0) {
258	sprintf( painCave.errMsg,
259	"InteractionManager could not find a matching non-bonded\n"
260	"\tinteraction for atom types %s - %s\n"
261	"\tProceeding without this interaction.\n",
262	atype1->getName().c_str(), atype2->getName().c_str());
263	painCave.severity = OPENMD_INFO;
264	painCave.isFatal = 0;
265	simError();
266	}
267	}
268	}
269
270	initialized_ = true;
271	}
272
273	void InteractionManager::setCutoffRadius(RealType rcut) {
274	electrostatic_->setCutoffRadius(rcut);
275	eam_->setCutoffRadius(rcut);
276	}
277
278	void InteractionManager::setSwitchingRadius(RealType rswitch) {
279	electrostatic_->setSwitchingRadius(rswitch);
280	}
281
282	void InteractionManager::doPrePair(InteractionData idat){
283
284	if (!initialized_) initialize();
285
286	set<NonBondedInteraction*>::iterator it;
287
288	for (it = interactions_[ idat.atypes ].begin();
289	it != interactions_[ idat.atypes ].end(); ++it){
290	if ((*it)->getFamily() == METALLIC_FAMILY) {
291	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
292	}
293	}
294
295	return;
296	}
297
298	void InteractionManager::doPreForce(SelfData sdat){
299
300	if (!initialized_) initialize();
301
302	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
303	set<NonBondedInteraction*>::iterator it;
304
305	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
306	if ((*it)->getFamily() == METALLIC_FAMILY) {
307	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
308	}
309	}
310
311	return;
312	}
313
314	void InteractionManager::doPair(InteractionData idat){
315
316	if (!initialized_) initialize();
317
318	set<NonBondedInteraction*>::iterator it;
319
320	for (it = interactions_[ idat.atypes ].begin();
321	it != interactions_[ idat.atypes ].end(); ++it)
322	(*it)->calcForce(idat);
323
324	return;
325	}
326
327	void InteractionManager::doSkipCorrection(InteractionData idat){
328
329	if (!initialized_) initialize();
330
331	set<NonBondedInteraction*>::iterator it;
332
333	for (it = interactions_[ idat.atypes ].begin();
334	it != interactions_[ idat.atypes ].end(); ++it){
335	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
336	dynamic_cast<ElectrostaticInteraction>(it)->calcSkipCorrection(idat);
337	}
338	}
339
340	return;
341	}
342
343	void InteractionManager::doSelfCorrection(SelfData sdat){
344
345	if (!initialized_) initialize();
346
347	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
348	set<NonBondedInteraction*>::iterator it;
349
350	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
351	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
352	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
353	}
354	}
355
356	return;
357	}
358
359	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
360	if (!initialized_) initialize();
361
362	AtomType* atype = typeMap_[*atid];
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	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
370	return cutoff;
371	}
372
373	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
374	if (!initialized_) initialize();
375
376	pair<AtomType, AtomType> key = make_pair(atype, atype);
377	set<NonBondedInteraction*>::iterator it;
378	RealType cutoff = 0.0;
379
380	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
381	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
382	return cutoff;
383	}
384	} //end namespace OpenMD