src/nonbonded/SC.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 <stdio.h>
#include <string.h>

#include <cmath>
#include "nonbonded/SC.hpp"
#include "utils/simError.h"
#include "types/NonBondedInteractionType.hpp"

namespace OpenMD {


  SC::SC() : name_("SC"), initialized_(false), forceField_(NULL), 
             scRcut_(0.0), np_(3000) {}
  
  SC::~SC() {
    initialized_ = false;

    map<pair<AtomType*, AtomType*>, SCInteractionData>::iterator it;
    for (it = MixingMap.begin(); it != MixingMap.end(); ++it) {
      SCInteractionData mixer = (*it).second;
      delete mixer.V;
      delete mixer.phi;
    }

    MixingMap.clear();
    SCMap.clear();
    SClist.clear();
  }
        
  RealType SC::getM(AtomType* atomType1, AtomType* atomType2) {    
    SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
    SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
    RealType m1 = sca1.getM();
    RealType m2 = sca2.getM();
    return 0.5 * (m1 + m2);
  }

  RealType SC::getN(AtomType* atomType1, AtomType* atomType2) {    
    SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
    SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
    RealType n1 = sca1.getN();
    RealType n2 = sca2.getN();
    return 0.5 * (n1 + n2);
  }

  RealType SC::getAlpha(AtomType* atomType1, AtomType* atomType2) {    
    SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
    SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
    RealType alpha1 = sca1.getAlpha();
    RealType alpha2 = sca2.getAlpha();

    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
    std::string DistanceMix = fopts.getDistanceMixingRule();
    toUpper(DistanceMix);

    if (DistanceMix == "GEOMETRIC") 
      return sqrt(alpha1 * alpha2);
    else 
      return 0.5 * (alpha1 + alpha2);
  }

  RealType SC::getEpsilon(AtomType* atomType1, AtomType* atomType2) {   
    SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
    SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
    RealType epsilon1 = sca1.getEpsilon();
    RealType epsilon2 = sca2.getEpsilon();
    return sqrt(epsilon1 * epsilon2);
  }

  void SC::initialize() { 
    // find all of the SC atom Types:
    ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
    ForceField::AtomTypeContainer::MapTypeIterator i;
    AtomType* at;

    for (at = atomTypes->beginType(i); at != NULL; 
         at = atomTypes->nextType(i)) {
      SuttonChenAdapter sca = SuttonChenAdapter(at);
      if (sca.isSuttonChen())
        addType(at);
    }    
    initialized_ = true;
  }
  
  
  void SC::addType(AtomType* atomType){

    SuttonChenAdapter sca = SuttonChenAdapter(atomType);
    SCAtomData scAtomData;
    
    scAtomData.c = sca.getC();
    scAtomData.m = sca.getM();
    scAtomData.n = sca.getN();
    scAtomData.alpha = sca.getAlpha();
    scAtomData.epsilon = sca.getEpsilon();
    scAtomData.rCut = 2.0 * scAtomData.alpha;

    // add it to the map:

    pair<map<int,AtomType*>::iterator,bool> ret;    
    ret = SClist.insert( pair<int, AtomType*>(atomType->getIdent(), atomType) );
    if (ret.second == false) {
      sprintf( painCave.errMsg,
               "SC already had a previous entry with ident %d\n",
               atomType->getIdent() );
      painCave.severity = OPENMD_INFO;
      painCave.isFatal = 0;
      simError();         
    }

    SCMap[atomType] = scAtomData;
    
    // Now, iterate over all known types and add to the mixing map:
    
    map<AtomType*, SCAtomData>::iterator it;
    for( it = SCMap.begin(); it != SCMap.end(); ++it) {
      
      AtomType* atype2 = (*it).first;
      
      SCInteractionData mixer;

      mixer.alpha = getAlpha(atomType, atype2);
      mixer.rCut = 2.0 * mixer.alpha;
      mixer.epsilon = getEpsilon(atomType, atype2);
      mixer.m = getM(atomType, atype2);
      mixer.n = getN(atomType, atype2);

      RealType dr = mixer.rCut / (np_ - 1);
      vector<RealType> rvals;
      vector<RealType> vvals;
      vector<RealType> phivals;
    
      rvals.push_back(0.0);
      vvals.push_back(0.0);
      phivals.push_back(0.0);

      for (int k = 1; k < np_; k++) {
        RealType r = dr * k;
        rvals.push_back(r);
        vvals.push_back( mixer.epsilon * pow(mixer.alpha/r, mixer.n) );
        phivals.push_back( pow(mixer.alpha/r, mixer.m) );
      }

      mixer.vCut = mixer.epsilon * pow(mixer.alpha/mixer.rCut, mixer.n);
    
      CubicSpline* V = new CubicSpline();
      V->addPoints(rvals, vvals);
      
      CubicSpline* phi = new CubicSpline();
      phi->addPoints(rvals, phivals);
      
      mixer.V = V;
      mixer.phi = phi;

      mixer.explicitlySet = false;

      pair<AtomType*, AtomType*> key1, key2;
      key1 = make_pair(atomType, atype2);
      key2 = make_pair(atype2, atomType);
      
      MixingMap[key1] = mixer;
      if (key2 != key1) {
        MixingMap[key2] = mixer;
      }
    }      
    return;
  }
  
  void SC::addExplicitInteraction(AtomType* atype1, AtomType* atype2, 
                                  RealType epsilon, RealType m, RealType n,
                                  RealType alpha) {
    
    // in case these weren't already in the map
    addType(atype1);
    addType(atype2);

    SCInteractionData mixer;

    mixer.epsilon = epsilon;
    mixer.m = m;
    mixer.n = n;
    mixer.alpha = alpha;
    mixer.rCut = 2.0 * mixer.alpha;
    
    RealType dr = mixer.rCut / (np_ - 1);
    vector<RealType> rvals;
    vector<RealType> vvals;
    vector<RealType> phivals;
    
    rvals.push_back(0.0);
    vvals.push_back(0.0);
    phivals.push_back(0.0);
    
    for (int k = 1; k < np_; k++) {
      RealType r = dr * k;
      rvals.push_back(r);
      vvals.push_back( mixer.epsilon * pow(mixer.alpha/r, mixer.n) );
      phivals.push_back( pow(mixer.alpha/r, mixer.m) );
    }
    
    mixer.vCut = mixer.epsilon * pow(mixer.alpha/mixer.rCut, mixer.n);
    
    CubicSpline* V = new CubicSpline();
    V->addPoints(rvals, vvals);
    
    CubicSpline* phi = new CubicSpline();
    phi->addPoints(rvals, phivals);
    
    mixer.V = V;
    mixer.phi = phi;
    
    mixer.explicitlySet = true;

    pair<AtomType*, AtomType*> key1, key2;
    key1 = make_pair(atype1, atype2);
    key2 = make_pair(atype2, atype1);
    
    MixingMap[key1] = mixer;
    if (key2 != key1) {
      MixingMap[key2] = mixer;
    }    
    return;
  }

  void SC::calcDensity(InteractionData &idat) {
    
    if (!initialized_) initialize();
    
    SCInteractionData mixer = MixingMap[ idat.atypes ];

    RealType rcij = mixer.rCut;

    if ( *(idat.rij)  < rcij) {
      RealType rho = mixer.phi->getValueAt( *(idat.rij) );
      *(idat.rho1) += rho;
      *(idat.rho2) += rho;
    } 
    
    return;
  }

  void SC::calcFunctional(SelfData &sdat) {

    if (!initialized_) initialize();

    SCAtomData data1 = SCMap[sdat.atype];
   
    RealType u = - data1.c * data1.epsilon * sqrt( *(sdat.rho) );
    *(sdat.frho) = u;
    *(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho);

    (*(sdat.pot))[METALLIC_FAMILY] += u;
    if (sdat.doParticlePot) {
      *(sdat.particlePot) += u;
    }

    return;
  }
  
 
  void SC::calcForce(InteractionData &idat) {
    
    if (!initialized_) initialize();
    
    SCAtomData data1 = SCMap[idat.atypes.first];
    SCAtomData data2 = SCMap[idat.atypes.second];

    SCInteractionData mixer = MixingMap[idat.atypes];

    RealType rcij = mixer.rCut;

    if ( *(idat.rij)  < rcij) {
      RealType vcij = mixer.vCut;
      
      pair<RealType, RealType> res;
      
      res = mixer.phi->getValueAndDerivativeAt( *(idat.rij) );
      RealType rhtmp = res.first;
      RealType drhodr = res.second;
      
      res = mixer.V->getValueAndDerivativeAt( *(idat.rij) );
      RealType vptmp = res.first;
      RealType dvpdr = res.second;
      
      RealType pot_temp = vptmp - vcij;
      *(idat.vpair) += pot_temp;
      
      RealType dudr = drhodr * ( *(idat.dfrho1) + *(idat.dfrho2) ) + dvpdr;
      
      *(idat.f1) += *(idat.d) * dudr / *(idat.rij) ;
        
      if (idat.doParticlePot) {
        // particlePot is the difference between the full potential and
        // the full potential without the presence of a particular
        // particle (atom1).
        //
        // This reduces the density at other particle locations, so we
        // need to recompute the density at atom2 assuming atom1 didn't
        // contribute.  This then requires recomputing the density
        // functional for atom2 as well.
        
        *(idat.particlePot1) -= data2.c * data2.epsilon * 
          sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2);

        *(idat.particlePot2) -= data1.c * data1.epsilon * 
          sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1);
      }
      
      (*(idat.pot))[METALLIC_FAMILY] += pot_temp;
    }
      
    return;    
  }

  RealType SC::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
    if (!initialized_) initialize();   

    map<pair<AtomType*, AtomType*>, SCInteractionData>::iterator it;
    it = MixingMap.find(atypes);
    if (it == MixingMap.end()) 
      return 0.0;
    else  {
      SCInteractionData mixer = (*it).second;
      return mixer.rCut;
    }
  }
}
Revision:	1868
Committed:	Tue Apr 30 15:56:54 2013 UTC (12 years ago) by gezelter
File size:	11339 byte(s)
Log Message:	CLearing out some memory leaks
#	User	Rev	Content
1	gezelter	1489	/*
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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1489	*/
42
43			#include <stdio.h>
44			#include <string.h>
45
46			#include <cmath>
47			#include "nonbonded/SC.hpp"
48			#include "utils/simError.h"
49			#include "types/NonBondedInteractionType.hpp"
50
51			namespace OpenMD {
52
53
54	gezelter	1502	SC::SC() : name_("SC"), initialized_(false), forceField_(NULL),
55			scRcut_(0.0), np_(3000) {}
56	gezelter	1489
57	gezelter	1868	SC::~SC() {
58			initialized_ = false;
59
60			map<pair<AtomType, AtomType>, SCInteractionData>::iterator it;
61			for (it = MixingMap.begin(); it != MixingMap.end(); ++it) {
62			SCInteractionData mixer = (*it).second;
63			delete mixer.V;
64			delete mixer.phi;
65			}
66
67			MixingMap.clear();
68			SCMap.clear();
69			SClist.clear();
70			}
71
72	gezelter	1489	RealType SC::getM(AtomType* atomType1, AtomType* atomType2) {
73	gezelter	1710	SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
74			SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
75			RealType m1 = sca1.getM();
76			RealType m2 = sca2.getM();
77	gezelter	1489	return 0.5 * (m1 + m2);
78			}
79
80			RealType SC::getN(AtomType* atomType1, AtomType* atomType2) {
81	gezelter	1710	SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
82			SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
83			RealType n1 = sca1.getN();
84			RealType n2 = sca2.getN();
85	gezelter	1489	return 0.5 * (n1 + n2);
86			}
87
88			RealType SC::getAlpha(AtomType* atomType1, AtomType* atomType2) {
89	gezelter	1710	SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
90			SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
91			RealType alpha1 = sca1.getAlpha();
92			RealType alpha2 = sca2.getAlpha();
93	gezelter	1489
94			ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
95			std::string DistanceMix = fopts.getDistanceMixingRule();
96			toUpper(DistanceMix);
97
98			if (DistanceMix == "GEOMETRIC")
99			return sqrt(alpha1 * alpha2);
100			else
101			return 0.5 * (alpha1 + alpha2);
102			}
103
104	gezelter	1710	RealType SC::getEpsilon(AtomType* atomType1, AtomType* atomType2) {
105			SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1);
106			SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2);
107			RealType epsilon1 = sca1.getEpsilon();
108			RealType epsilon2 = sca2.getEpsilon();
109	gezelter	1489	return sqrt(epsilon1 * epsilon2);
110			}
111
112			void SC::initialize() {
113			// find all of the SC atom Types:
114			ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
115			ForceField::AtomTypeContainer::MapTypeIterator i;
116			AtomType* at;
117
118			for (at = atomTypes->beginType(i); at != NULL;
119			at = atomTypes->nextType(i)) {
120	gezelter	1710	SuttonChenAdapter sca = SuttonChenAdapter(at);
121			if (sca.isSuttonChen())
122	gezelter	1489	addType(at);
123			}
124			initialized_ = true;
125			}
126
127
128
129			void SC::addType(AtomType* atomType){
130
131	gezelter	1710	SuttonChenAdapter sca = SuttonChenAdapter(atomType);
132	gezelter	1489	SCAtomData scAtomData;
133
134	gezelter	1710	scAtomData.c = sca.getC();
135			scAtomData.m = sca.getM();
136			scAtomData.n = sca.getN();
137			scAtomData.alpha = sca.getAlpha();
138			scAtomData.epsilon = sca.getEpsilon();
139	gezelter	1489	scAtomData.rCut = 2.0 * scAtomData.alpha;
140
141			// add it to the map:
142
143			pair<map<int,AtomType*>::iterator,bool> ret;
144	gezelter	1710	ret = SClist.insert( pair<int, AtomType*>(atomType->getIdent(), atomType) );
145	gezelter	1489	if (ret.second == false) {
146			sprintf( painCave.errMsg,
147			"SC already had a previous entry with ident %d\n",
148	gezelter	1710	atomType->getIdent() );
149	gezelter	1489	painCave.severity = OPENMD_INFO;
150			painCave.isFatal = 0;
151			simError();
152			}
153
154			SCMap[atomType] = scAtomData;
155
156			// Now, iterate over all known types and add to the mixing map:
157
158			map<AtomType*, SCAtomData>::iterator it;
159			for( it = SCMap.begin(); it != SCMap.end(); ++it) {
160
161			AtomType* atype2 = (*it).first;
162
163			SCInteractionData mixer;
164
165			mixer.alpha = getAlpha(atomType, atype2);
166			mixer.rCut = 2.0 * mixer.alpha;
167			mixer.epsilon = getEpsilon(atomType, atype2);
168			mixer.m = getM(atomType, atype2);
169			mixer.n = getN(atomType, atype2);
170
171			RealType dr = mixer.rCut / (np_ - 1);
172			vector<RealType> rvals;
173			vector<RealType> vvals;
174			vector<RealType> phivals;
175
176			rvals.push_back(0.0);
177			vvals.push_back(0.0);
178			phivals.push_back(0.0);
179
180			for (int k = 1; k < np_; k++) {
181			RealType r = dr * k;
182			rvals.push_back(r);
183			vvals.push_back( mixer.epsilon * pow(mixer.alpha/r, mixer.n) );
184			phivals.push_back( pow(mixer.alpha/r, mixer.m) );
185			}
186
187			mixer.vCut = mixer.epsilon * pow(mixer.alpha/mixer.rCut, mixer.n);
188
189			CubicSpline* V = new CubicSpline();
190			V->addPoints(rvals, vvals);
191
192			CubicSpline* phi = new CubicSpline();
193			phi->addPoints(rvals, phivals);
194
195			mixer.V = V;
196			mixer.phi = phi;
197
198			mixer.explicitlySet = false;
199
200			pair<AtomType, AtomType> key1, key2;
201			key1 = make_pair(atomType, atype2);
202			key2 = make_pair(atype2, atomType);
203
204			MixingMap[key1] = mixer;
205			if (key2 != key1) {
206			MixingMap[key2] = mixer;
207			}
208			}
209			return;
210			}
211
212			void SC::addExplicitInteraction(AtomType* atype1, AtomType* atype2,
213			RealType epsilon, RealType m, RealType n,
214			RealType alpha) {
215
216			// in case these weren't already in the map
217			addType(atype1);
218			addType(atype2);
219
220			SCInteractionData mixer;
221
222			mixer.epsilon = epsilon;
223			mixer.m = m;
224			mixer.n = n;
225			mixer.alpha = alpha;
226			mixer.rCut = 2.0 * mixer.alpha;
227
228			RealType dr = mixer.rCut / (np_ - 1);
229			vector<RealType> rvals;
230			vector<RealType> vvals;
231			vector<RealType> phivals;
232
233			rvals.push_back(0.0);
234			vvals.push_back(0.0);
235			phivals.push_back(0.0);
236
237			for (int k = 1; k < np_; k++) {
238			RealType r = dr * k;
239			rvals.push_back(r);
240			vvals.push_back( mixer.epsilon * pow(mixer.alpha/r, mixer.n) );
241			phivals.push_back( pow(mixer.alpha/r, mixer.m) );
242			}
243
244			mixer.vCut = mixer.epsilon * pow(mixer.alpha/mixer.rCut, mixer.n);
245
246			CubicSpline* V = new CubicSpline();
247			V->addPoints(rvals, vvals);
248
249			CubicSpline* phi = new CubicSpline();
250			phi->addPoints(rvals, phivals);
251
252			mixer.V = V;
253			mixer.phi = phi;
254
255			mixer.explicitlySet = true;
256
257			pair<AtomType, AtomType> key1, key2;
258			key1 = make_pair(atype1, atype2);
259			key2 = make_pair(atype2, atype1);
260
261			MixingMap[key1] = mixer;
262			if (key2 != key1) {
263			MixingMap[key2] = mixer;
264			}
265			return;
266			}
267
268	gezelter	1545	void SC::calcDensity(InteractionData &idat) {
269	gezelter	1489
270			if (!initialized_) initialize();
271
272	gezelter	1571	SCInteractionData mixer = MixingMap[ idat.atypes ];
273	gezelter	1489
274	gezelter	1502	RealType rcij = mixer.rCut;
275	gezelter	1489
276	gezelter	1554	if ( *(idat.rij) < rcij) {
277	gezelter	1575	RealType rho = mixer.phi->getValueAt( *(idat.rij) );
278			*(idat.rho1) += rho;
279			*(idat.rho2) += rho;
280			}
281	gezelter	1554
282	gezelter	1489	return;
283			}
284
285	gezelter	1545	void SC::calcFunctional(SelfData &sdat) {
286	gezelter	1489
287			if (!initialized_) initialize();
288
289	gezelter	1545	SCAtomData data1 = SCMap[sdat.atype];
290	gezelter	1575
291			RealType u = - data1.c * data1.epsilon * sqrt( *(sdat.rho) );
292			*(sdat.frho) = u;
293	gezelter	1554	(sdat.dfrhodrho) = 0.5 (sdat.frho) / (sdat.rho);
294	gezelter	1575
295	gezelter	1583	(*(sdat.pot))[METALLIC_FAMILY] += u;
296	gezelter	1711	if (sdat.doParticlePot) {
297			*(sdat.particlePot) += u;
298			}
299
300	gezelter	1489	return;
301			}
302	gezelter	1502
303	gezelter	1489
304	gezelter	1536	void SC::calcForce(InteractionData &idat) {
305	gezelter	1489
306			if (!initialized_) initialize();
307
308	gezelter	1571	SCAtomData data1 = SCMap[idat.atypes.first];
309			SCAtomData data2 = SCMap[idat.atypes.second];
310	gezelter	1489
311	gezelter	1571	SCInteractionData mixer = MixingMap[idat.atypes];
312	gezelter	1489
313			RealType rcij = mixer.rCut;
314
315	gezelter	1554	if ( *(idat.rij) < rcij) {
316	gezelter	1502	RealType vcij = mixer.vCut;
317
318			pair<RealType, RealType> res;
319
320	gezelter	1554	res = mixer.phi->getValueAndDerivativeAt( *(idat.rij) );
321	gezelter	1502	RealType rhtmp = res.first;
322			RealType drhodr = res.second;
323
324	gezelter	1554	res = mixer.V->getValueAndDerivativeAt( *(idat.rij) );
325	gezelter	1502	RealType vptmp = res.first;
326			RealType dvpdr = res.second;
327
328			RealType pot_temp = vptmp - vcij;
329	gezelter	1554	*(idat.vpair) += pot_temp;
330	gezelter	1502
331	gezelter	1554	RealType dudr = drhodr * ( (idat.dfrho1) + (idat.dfrho2) ) + dvpdr;
332	gezelter	1502
333	gezelter	1554	(idat.f1) += (idat.d) * dudr / *(idat.rij) ;
334	gezelter	1489
335	gezelter	1711	if (idat.doParticlePot) {
336			// particlePot is the difference between the full potential and
337			// the full potential without the presence of a particular
338			// particle (atom1).
339			//
340			// This reduces the density at other particle locations, so we
341			// need to recompute the density at atom2 assuming atom1 didn't
342			// contribute. This then requires recomputing the density
343			// functional for atom2 as well.
344
345			(idat.particlePot1) -= data2.c data2.epsilon *
346			sqrt( (idat.rho2) - rhtmp) + (idat.frho2);
347	gezelter	1575
348	gezelter	1711	(idat.particlePot2) -= data1.c data1.epsilon *
349			sqrt( (idat.rho1) - rhtmp) + (idat.frho1);
350			}
351	gezelter	1489
352	gezelter	1582	(*(idat.pot))[METALLIC_FAMILY] += pot_temp;
353	gezelter	1502	}
354
355	gezelter	1489	return;
356			}
357	gezelter	1505
358	gezelter	1545	RealType SC::getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes) {
359	gezelter	1505	if (!initialized_) initialize();
360	gezelter	1545
361	gezelter	1505	map<pair<AtomType, AtomType>, SCInteractionData>::iterator it;
362	gezelter	1545	it = MixingMap.find(atypes);
363	gezelter	1505	if (it == MixingMap.end())
364			return 0.0;
365			else {
366			SCInteractionData mixer = (*it).second;
367			return mixer.rCut;
368			}
369			}
370	gezelter	1489	}