src/nonbonded/InteractionManager.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include "nonbonded/InteractionManager.hpp"

namespace OpenMD {

  InteractionManager::InteractionManager() {

    initialized_ = false;
        
    lj_ = new LJ();
    gb_ = new GB();
    sticky_ = new Sticky();
    morse_ = new Morse();
    eam_ = new EAM();
    sc_ = new SC();
    electrostatic_ = new Electrostatic();
    maw_ = new MAW();
  }

  void InteractionManager::initialize() {
    
    ForceField* forceField_ = info_->getForceField();
    
    lj_->setForceField(forceField_);
    gb_->setForceField(forceField_);
    sticky_->setForceField(forceField_);
    eam_->setForceField(forceField_);
    sc_->setForceField(forceField_);
    morse_->setForceField(forceField_);
    electrostatic_->setForceField(forceField_);
    maw_->setForceField(forceField_);

    ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
    ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
    AtomType* atype1;
    AtomType* atype2;
    pair<AtomType*, AtomType*> key;
    pair<set<NonBondedInteraction*>::iterator, bool> ret;
    
    for (atype1 = atomTypes->beginType(i1); atype1 != NULL; 
         atype1 = atomTypes->nextType(i1)) {
      
      // add it to the map:
      AtomTypeProperties atp = atype1->getATP();    
      
      pair<map<int,AtomType*>::iterator,bool> ret;    
      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
      if (ret.second == false) {
        sprintf( painCave.errMsg,
                 "InteractionManager already had a previous entry with ident %d\n",
                 atp.ident);
        painCave.severity = OPENMD_INFO;
        painCave.isFatal = 0;
        simError();                 
      }
    }
    
    // Now, iterate over all known types and add to the interaction map:
    
    map<int, AtomType*>::iterator it1, it2;
    for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
      atype1 = (*it1).second;

      for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {        
        atype2 = (*it2).second;
        
        bool vdwExplicit = false;
        bool metExplicit = false;
        bool hbExplicit = false;
                       
        key = make_pair(atype1, atype2);
        
        if (atype1->isLennardJones() && atype2->isLennardJones()) {
          interactions_[key].insert(lj_);
        }
        if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
          interactions_[key].insert(electrostatic_);
        }
        if (atype1->isSticky() && atype2->isSticky() ) {
          interactions_[key].insert(sticky_);
        }
        if (atype1->isStickyPower() && atype2->isStickyPower() ) {
          interactions_[key].insert(sticky_);
        }
        if (atype1->isEAM() && atype2->isEAM() ) {
          interactions_[key].insert(eam_);
        }
        if (atype1->isSC() && atype2->isSC() ) {
          interactions_[key].insert(sc_);
        }
        if (atype1->isGayBerne() && atype2->isGayBerne() ) {
          interactions_[key].insert(gb_);
        }
        if ((atype1->isGayBerne() && atype2->isLennardJones())
            || (atype1->isLennardJones() && atype2->isGayBerne())) {
          interactions_[key].insert(gb_);
        } 
        
        // look for an explicitly-set non-bonded interaction type using the 
        // two atom types.
        NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
        
        if (nbiType != NULL) {

          if (nbiType->isLennardJones()) {
            // We found an explicit Lennard-Jones interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(lj_);
            vdwExplicit = true;
          }
          
          if (nbiType->isMorse()) {
            if (vdwExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit \n"
                       "\tvan der Waals interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit Morse interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(morse_);
            vdwExplicit = true;
          }
          
          if (nbiType->isEAM()) {
            // We found an explicit EAM interaction.  
            // override all other metallic entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(eam_);
            metExplicit = true;
          }
          
          if (nbiType->isSC()) {
            if (metExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit\n"
                       "\tmetallic interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit Sutton-Chen interaction.  
            // override all other metallic entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(sc_);
            metExplicit = true;
          }
          
          if (nbiType->isMAW()) {
            if (vdwExplicit) {
              sprintf( painCave.errMsg,
                       "InteractionManager::initialize found more than one "
                       "explicit\n"
                       "\tvan der Waals interaction for atom types %s - %s\n",
                       atype1->getName().c_str(), atype2->getName().c_str());
              painCave.severity = OPENMD_ERROR;
              painCave.isFatal = 1;
              simError();
            }
            // We found an explicit MAW interaction.  
            // override all other vdw entries for this pair of atom types:
            set<NonBondedInteraction*>::iterator it;
            for (it = interactions_[key].begin(); 
                 it != interactions_[key].end(); ++it) {
              InteractionFamily ifam = (*it)->getFamily();
              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
            }
            interactions_[key].insert(maw_);
            vdwExplicit = true;
          }        
        }
      }
    }
    
    
    // Make sure every pair of atom types in this simulation has a
    // non-bonded interaction.  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::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:	1583
Committed:	Thu Jun 16 22:00:08 2011 UTC (13 years, 10 months ago) by gezelter
File size:	13914 byte(s)
Log Message:	Bug squashing
#	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_->setForceField(forceField_);
71	maw_->setForceField(forceField_);
72
73	ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
74	ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
75	AtomType* atype1;
76	AtomType* atype2;
77	pair<AtomType, AtomType> key;
78	pair<set<NonBondedInteraction*>::iterator, bool> ret;
79
80	for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
81	atype1 = atomTypes->nextType(i1)) {
82
83	// add it to the map:
84	AtomTypeProperties atp = atype1->getATP();
85
86	pair<map<int,AtomType*>::iterator,bool> ret;
87	ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
88	if (ret.second == false) {
89	sprintf( painCave.errMsg,
90	"InteractionManager already had a previous entry with ident %d\n",
91	atp.ident);
92	painCave.severity = OPENMD_INFO;
93	painCave.isFatal = 0;
94	simError();
95	}
96	}
97
98	// Now, iterate over all known types and add to the interaction map:
99
100	map<int, AtomType*>::iterator it1, it2;
101	for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
102	atype1 = (*it1).second;
103
104	for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {
105	atype2 = (*it2).second;
106
107	bool vdwExplicit = false;
108	bool metExplicit = false;
109	bool hbExplicit = false;
110
111	key = make_pair(atype1, atype2);
112
113	if (atype1->isLennardJones() && atype2->isLennardJones()) {
114	interactions_[key].insert(lj_);
115	}
116	if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
117	interactions_[key].insert(electrostatic_);
118	}
119	if (atype1->isSticky() && atype2->isSticky() ) {
120	interactions_[key].insert(sticky_);
121	}
122	if (atype1->isStickyPower() && atype2->isStickyPower() ) {
123	interactions_[key].insert(sticky_);
124	}
125	if (atype1->isEAM() && atype2->isEAM() ) {
126	interactions_[key].insert(eam_);
127	}
128	if (atype1->isSC() && atype2->isSC() ) {
129	interactions_[key].insert(sc_);
130	}
131	if (atype1->isGayBerne() && atype2->isGayBerne() ) {
132	interactions_[key].insert(gb_);
133	}
134	if ((atype1->isGayBerne() && atype2->isLennardJones())
135	\|\| (atype1->isLennardJones() && atype2->isGayBerne())) {
136	interactions_[key].insert(gb_);
137	}
138
139	// look for an explicitly-set non-bonded interaction type using the
140	// two atom types.
141	NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
142
143	if (nbiType != NULL) {
144
145	if (nbiType->isLennardJones()) {
146	// We found an explicit Lennard-Jones interaction.
147	// override all other vdw entries for this pair of atom types:
148	set<NonBondedInteraction*>::iterator it;
149	for (it = interactions_[key].begin();
150	it != interactions_[key].end(); ++it) {
151	InteractionFamily ifam = (*it)->getFamily();
152	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
153	}
154	interactions_[key].insert(lj_);
155	vdwExplicit = true;
156	}
157
158	if (nbiType->isMorse()) {
159	if (vdwExplicit) {
160	sprintf( painCave.errMsg,
161	"InteractionManager::initialize found more than one "
162	"explicit \n"
163	"\tvan der Waals interaction for atom types %s - %s\n",
164	atype1->getName().c_str(), atype2->getName().c_str());
165	painCave.severity = OPENMD_ERROR;
166	painCave.isFatal = 1;
167	simError();
168	}
169	// We found an explicit Morse interaction.
170	// override all other vdw entries for this pair of atom types:
171	set<NonBondedInteraction*>::iterator it;
172	for (it = interactions_[key].begin();
173	it != interactions_[key].end(); ++it) {
174	InteractionFamily ifam = (*it)->getFamily();
175	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
176	}
177	interactions_[key].insert(morse_);
178	vdwExplicit = true;
179	}
180
181	if (nbiType->isEAM()) {
182	// We found an explicit EAM interaction.
183	// override all other metallic entries for this pair of atom types:
184	set<NonBondedInteraction*>::iterator it;
185	for (it = interactions_[key].begin();
186	it != interactions_[key].end(); ++it) {
187	InteractionFamily ifam = (*it)->getFamily();
188	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
189	}
190	interactions_[key].insert(eam_);
191	metExplicit = true;
192	}
193
194	if (nbiType->isSC()) {
195	if (metExplicit) {
196	sprintf( painCave.errMsg,
197	"InteractionManager::initialize found more than one "
198	"explicit\n"
199	"\tmetallic interaction for atom types %s - %s\n",
200	atype1->getName().c_str(), atype2->getName().c_str());
201	painCave.severity = OPENMD_ERROR;
202	painCave.isFatal = 1;
203	simError();
204	}
205	// We found an explicit Sutton-Chen interaction.
206	// override all other metallic entries for this pair of atom types:
207	set<NonBondedInteraction*>::iterator it;
208	for (it = interactions_[key].begin();
209	it != interactions_[key].end(); ++it) {
210	InteractionFamily ifam = (*it)->getFamily();
211	if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
212	}
213	interactions_[key].insert(sc_);
214	metExplicit = true;
215	}
216
217	if (nbiType->isMAW()) {
218	if (vdwExplicit) {
219	sprintf( painCave.errMsg,
220	"InteractionManager::initialize found more than one "
221	"explicit\n"
222	"\tvan der Waals interaction for atom types %s - %s\n",
223	atype1->getName().c_str(), atype2->getName().c_str());
224	painCave.severity = OPENMD_ERROR;
225	painCave.isFatal = 1;
226	simError();
227	}
228	// We found an explicit MAW interaction.
229	// override all other vdw entries for this pair of atom types:
230	set<NonBondedInteraction*>::iterator it;
231	for (it = interactions_[key].begin();
232	it != interactions_[key].end(); ++it) {
233	InteractionFamily ifam = (*it)->getFamily();
234	if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
235	}
236	interactions_[key].insert(maw_);
237	vdwExplicit = true;
238	}
239	}
240	}
241	}
242
243
244	// Make sure every pair of atom types in this simulation has a
245	// non-bonded interaction. If not, just inform the user.
246
247	set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
248	set<AtomType*>::iterator it, jt;
249
250	for (it = simTypes.begin(); it != simTypes.end(); ++it) {
251	atype1 = (*it);
252	for (jt = it; jt != simTypes.end(); ++jt) {
253	atype2 = (*jt);
254	key = make_pair(atype1, atype2);
255
256	if (interactions_[key].size() == 0) {
257	sprintf( painCave.errMsg,
258	"InteractionManager could not find a matching non-bonded\n"
259	"\tinteraction for atom types %s - %s\n"
260	"\tProceeding without this interaction.\n",
261	atype1->getName().c_str(), atype2->getName().c_str());
262	painCave.severity = OPENMD_INFO;
263	painCave.isFatal = 0;
264	simError();
265	}
266	}
267	}
268
269	initialized_ = true;
270	}
271
272	void InteractionManager::doPrePair(InteractionData idat){
273
274	if (!initialized_) initialize();
275
276	set<NonBondedInteraction*>::iterator it;
277
278	for (it = interactions_[ idat.atypes ].begin();
279	it != interactions_[ idat.atypes ].end(); ++it){
280	if ((*it)->getFamily() == METALLIC_FAMILY) {
281	dynamic_cast<MetallicInteraction>(it)->calcDensity(idat);
282	}
283	}
284
285	return;
286	}
287
288	void InteractionManager::doPreForce(SelfData sdat){
289
290	if (!initialized_) initialize();
291
292	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
293	set<NonBondedInteraction*>::iterator it;
294
295	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
296	if ((*it)->getFamily() == METALLIC_FAMILY) {
297	dynamic_cast<MetallicInteraction>(it)->calcFunctional(sdat);
298	}
299	}
300
301	return;
302	}
303
304	void InteractionManager::doPair(InteractionData idat){
305
306	if (!initialized_) initialize();
307
308	set<NonBondedInteraction*>::iterator it;
309
310	for (it = interactions_[ idat.atypes ].begin();
311	it != interactions_[ idat.atypes ].end(); ++it)
312	(*it)->calcForce(idat);
313
314	return;
315	}
316
317	void InteractionManager::doSkipCorrection(InteractionData idat){
318
319	if (!initialized_) initialize();
320
321	set<NonBondedInteraction*>::iterator it;
322
323	for (it = interactions_[ idat.atypes ].begin();
324	it != interactions_[ idat.atypes ].end(); ++it){
325	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
326	dynamic_cast<ElectrostaticInteraction>(it)->calcSkipCorrection(idat);
327	}
328	}
329
330	return;
331	}
332
333	void InteractionManager::doSelfCorrection(SelfData sdat){
334
335	if (!initialized_) initialize();
336
337	pair<AtomType, AtomType> key = make_pair(sdat.atype, sdat.atype);
338	set<NonBondedInteraction*>::iterator it;
339
340	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
341	if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
342	dynamic_cast<ElectrostaticInteraction>(it)->calcSelfCorrection(sdat);
343	}
344	}
345
346	return;
347	}
348
349	RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
350	if (!initialized_) initialize();
351
352	AtomType* atype = typeMap_[*atid];
353
354	pair<AtomType, AtomType> key = make_pair(atype, atype);
355	set<NonBondedInteraction*>::iterator it;
356	RealType cutoff = 0.0;
357
358	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
359	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
360	return cutoff;
361	}
362
363	RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
364	if (!initialized_) initialize();
365
366	pair<AtomType, AtomType> key = make_pair(atype, atype);
367	set<NonBondedInteraction*>::iterator it;
368	RealType cutoff = 0.0;
369
370	for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
371	cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));
372	return cutoff;
373	}
374	} //end namespace OpenMD