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root/OpenMD/trunk/src/nonbonded/EAM.cpp
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Comparing:
branches/development/src/nonbonded/EAM.cpp (file contents), Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
trunk/src/nonbonded/EAM.cpp (file contents), Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC

# Line 35 | Line 35
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <stdio.h>
# Line 51 | Line 52 | namespace OpenMD {
52   namespace OpenMD {
53  
54    EAM::EAM() : name_("EAM"), initialized_(false), forceField_(NULL),
55 <               mixMeth_(eamJohnson), eamRcut_(0.0) {}
55 >               mixMeth_(eamJohnson), eamRcut_(0.0), haveCutoffRadius_(false) {}
56    
57 <  EAMParam EAM::getEAMParam(AtomType* atomType) {
58 <    
59 <    // Do sanity checking on the AtomType we were passed before
60 <    // building any data structures:
61 <    if (!atomType->isEAM()) {
61 <      sprintf( painCave.errMsg,
62 <               "EAM::getEAMParam was passed an atomType (%s) that does not\n"
63 <               "\tappear to be an embedded atom method (EAM) atom.\n",
64 <               atomType->getName().c_str());
65 <      painCave.severity = OPENMD_ERROR;
66 <      painCave.isFatal = 1;
67 <      simError();
68 <    }
69 <    
70 <    GenericData* data = atomType->getPropertyByName("EAM");
71 <    if (data == NULL) {
72 <      sprintf( painCave.errMsg, "EAM::getEAMParam could not find EAM\n"
73 <               "\tparameters for atomType %s.\n",
74 <               atomType->getName().c_str());
75 <      painCave.severity = OPENMD_ERROR;
76 <      painCave.isFatal = 1;
77 <      simError();
78 <    }
79 <    
80 <    EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
81 <    if (eamData == NULL) {
82 <      sprintf( painCave.errMsg,
83 <               "EAM::getEAMParam could not convert GenericData to EAMParam for\n"
84 <               "\tatom type %s\n", atomType->getName().c_str());
85 <      painCave.severity = OPENMD_ERROR;
86 <      painCave.isFatal = 1;
87 <      simError();          
88 <    }
89 <    
90 <    return eamData->getData();
91 <  }
57 >  CubicSpline* EAM::getPhi(AtomType* atomType1, AtomType* atomType2) {  
58 >    EAMAdapter ea1 = EAMAdapter(atomType1);
59 >    EAMAdapter ea2 = EAMAdapter(atomType2);
60 >    CubicSpline* z1 = ea1.getZ();
61 >    CubicSpline* z2 = ea2.getZ();
62  
93 –  CubicSpline* EAM::getZ(AtomType* atomType) {    
94 –    EAMParam eamParam = getEAMParam(atomType);
95 –    int nr = eamParam.nr;
96 –    RealType dr = eamParam.dr;
97 –    vector<RealType> rvals;
98 –    
99 –    for (int i = 0; i < nr; i++) rvals.push_back(RealType(i) * dr);
100 –      
101 –    CubicSpline* cs = new CubicSpline();
102 –    cs->addPoints(rvals, eamParam.Z);
103 –    return cs;
104 –  }
105 –
106 –  RealType EAM::getRcut(AtomType* atomType) {    
107 –    EAMParam eamParam = getEAMParam(atomType);
108 –    return eamParam.rcut;
109 –  }
110 –
111 –  CubicSpline* EAM::getRho(AtomType* atomType) {    
112 –    EAMParam eamParam = getEAMParam(atomType);
113 –    int nr = eamParam.nr;
114 –    RealType dr = eamParam.dr;
115 –    vector<RealType> rvals;
116 –    
117 –    for (int i = 0; i < nr; i++) rvals.push_back(RealType(i) * dr);
118 –      
119 –    CubicSpline* cs = new CubicSpline();
120 –    cs->addPoints(rvals, eamParam.rho);
121 –    return cs;
122 –  }
123 –
124 –  CubicSpline* EAM::getF(AtomType* atomType) {    
125 –    EAMParam eamParam = getEAMParam(atomType);
126 –    int nrho = eamParam.nrho;
127 –    RealType drho = eamParam.drho;
128 –    vector<RealType> rhovals;
129 –    vector<RealType> scaledF;
130 –    
131 –    for (int i = 0; i < nrho; i++) {
132 –      rhovals.push_back(RealType(i) * drho);
133 –      scaledF.push_back( eamParam.F[i] * 23.06054 );
134 –    }
135 –      
136 –    CubicSpline* cs = new CubicSpline();
137 –    cs->addPoints(rhovals, scaledF);
138 –    return cs;
139 –  }
140 –  
141 –  CubicSpline* EAM::getPhi(AtomType* atomType1, AtomType* atomType2) {    
142 –    EAMParam eamParam1 = getEAMParam(atomType1);
143 –    EAMParam eamParam2 = getEAMParam(atomType2);
144 –    CubicSpline* z1 = getZ(atomType1);
145 –    CubicSpline* z2 = getZ(atomType2);
146 –
63      // make the r grid:
64  
65  
66      // we need phi out to the largest value we'll encounter in the radial space;
67      
68      RealType rmax = 0.0;
69 <    rmax = max(rmax, eamParam1.rcut);
70 <    rmax = max(rmax, eamParam1.nr * eamParam1.dr);
69 >    rmax = max(rmax, ea1.getRcut());
70 >    rmax = max(rmax, ea1.getNr() * ea1.getDr());
71  
72 <    rmax = max(rmax, eamParam2.rcut);
73 <    rmax = max(rmax, eamParam2.nr * eamParam2.dr);
72 >    rmax = max(rmax, ea2.getRcut());
73 >    rmax = max(rmax, ea2.getNr() * ea2.getDr());
74  
75      // use the smallest dr (finest grid) to build our grid:
76  
77 <    RealType dr = min(eamParam1.dr, eamParam2.dr);
77 >    RealType dr = min(ea1.getDr(), ea2.getDr());
78  
79      int nr = int(rmax/dr + 0.5);
80  
# Line 174 | Line 90 | namespace OpenMD {
90  
91      phivals.push_back(0.0);
92  
93 <    for (int i = 1; i < rvals.size(); i++ ) {
93 >    for (unsigned int i = 1; i < rvals.size(); i++ ) {
94        r = rvals[i];
95  
96        // only use z(r) if we're inside this atom's cutoff radius,
# Line 182 | Line 98 | namespace OpenMD {
98        // means that our phi grid goes out beyond the cutoff of the
99        // pair potential
100  
101 <      zi = r <= eamParam1.rcut ? z1->getValueAt(r) : 0.0;
102 <      zj = r <= eamParam2.rcut ? z2->getValueAt(r) : 0.0;
101 >      zi = r <= ea1.getRcut() ? z1->getValueAt(r) : 0.0;
102 >      zj = r <= ea2.getRcut() ? z2->getValueAt(r) : 0.0;
103  
104        phi = 331.999296 * (zi * zj) / r;
105  
# Line 195 | Line 111 | namespace OpenMD {
111      return cs;
112    }
113  
114 <  void EAM::initialize() {
114 >  void EAM::setCutoffRadius( RealType rCut ) {
115 >    eamRcut_ = rCut;
116 >    haveCutoffRadius_ = true;
117 >  }
118  
119 +  void EAM::initialize() {
120      // set up the mixing method:
121      ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
122      string EAMMixMeth = fopts.getEAMMixingMethod();
# Line 210 | Line 130 | namespace OpenMD {
130        mixMeth_ = eamUnknown;
131        
132      // find all of the EAM atom Types:
133 <    ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
134 <    ForceField::AtomTypeContainer::MapTypeIterator i;
135 <    AtomType* at;
133 >    EAMtypes.clear();
134 >    EAMtids.clear();
135 >    EAMdata.clear();
136 >    MixingMap.clear();
137 >    nEAM_ = 0;
138 >    
139 >    EAMtids.resize( forceField_->getNAtomType(), -1);
140  
141 <    for (at = atomTypes->beginType(i); at != NULL;
142 <         at = atomTypes->nextType(i)) {
143 <      
220 <      if (at->isEAM())
221 <        addType(at);
141 >    set<AtomType*>::iterator at;
142 >    for (at = simTypes_.begin(); at != simTypes_.end(); ++at) {
143 >      if ((*at)->isEAM()) nEAM_++;
144      }
145 +    EAMdata.resize(nEAM_);
146 +    MixingMap.resize(nEAM_);
147 +
148 +    for (at = simTypes_.begin(); at != simTypes_.end(); ++at) {
149 +      if ((*at)->isEAM()) addType(*at);
150 +    }
151      
152      // find all of the explicit EAM interactions (setfl):
153      ForceField::NonBondedInteractionTypeContainer* nbiTypes = forceField_->getNonBondedInteractionTypes();
# Line 272 | Line 200 | namespace OpenMD {
200  
201    void EAM::addType(AtomType* atomType){
202  
203 +    EAMAdapter ea = EAMAdapter(atomType);
204      EAMAtomData eamAtomData;
276 –    
277 –    eamAtomData.rho = getRho(atomType);
278 –    eamAtomData.F = getF(atomType);
279 –    eamAtomData.Z = getZ(atomType);
280 –    eamAtomData.rcut = getRcut(atomType);
205  
206 +    eamAtomData.rho = ea.getRho();
207 +    eamAtomData.F = ea.getF();
208 +    eamAtomData.Z = ea.getZ();
209 +    eamAtomData.rcut = ea.getRcut();
210 +
211      // add it to the map:
212 <    AtomTypeProperties atp = atomType->getATP();    
212 >    int atid = atomType->getIdent();
213 >    int eamtid = EAMtypes.size();
214  
215 <    pair<map<int,AtomType*>::iterator,bool> ret;    
216 <    ret = EAMlist.insert( pair<int, AtomType*>(atp.ident, atomType) );
215 >    pair<set<int>::iterator,bool> ret;    
216 >    ret = EAMtypes.insert( atid );
217      if (ret.second == false) {
218        sprintf( painCave.errMsg,
219                 "EAM already had a previous entry with ident %d\n",
220 <               atp.ident);
220 >               atid);
221        painCave.severity = OPENMD_INFO;
222        painCave.isFatal = 0;
223        simError();        
224      }
225  
226 <    EAMMap[atomType] = eamAtomData;
226 >    EAMtids[atid] = eamtid;
227 >    EAMdata[eamtid] = eamAtomData;
228 >    MixingMap[eamtid].resize(nEAM_);
229      
230      // Now, iterate over all known types and add to the mixing map:
231      
232 <    map<AtomType*, EAMAtomData>::iterator it;
233 <    for( it = EAMMap.begin(); it != EAMMap.end(); ++it) {
232 >    std::set<int>::iterator it;
233 >    for( it = EAMtypes.begin(); it != EAMtypes.end(); ++it) {
234        
235 <      AtomType* atype2 = (*it).first;
235 >      int eamtid2 = EAMtids[ (*it) ];
236 >      AtomType* atype2 = forceField_->getAtomType( (*it) );
237  
238        EAMInteractionData mixer;
239        mixer.phi = getPhi(atomType, atype2);
240        mixer.explicitlySet = false;
241  
242 <      pair<AtomType*, AtomType*> key1, key2;
310 <      key1 = make_pair(atomType, atype2);
311 <      key2 = make_pair(atype2, atomType);
242 >      MixingMap[eamtid2].resize( nEAM_ );
243        
244 <      MixingMap[key1] = mixer;
245 <      if (key2 != key1) {
246 <        MixingMap[key2] = mixer;
244 >      MixingMap[eamtid][eamtid2] = mixer;
245 >      if (eamtid2 != eamtid) {
246 >        MixingMap[eamtid2][eamtid] = mixer;
247        }
248      }      
249      return;
# Line 336 | Line 267 | namespace OpenMD {
267      mixer.phi = cs;
268      mixer.explicitlySet = true;
269  
270 <    pair<AtomType*, AtomType*> key1, key2;
271 <    key1 = make_pair(atype1, atype2);
341 <    key2 = make_pair(atype2, atype1);
270 >    int eamtid1 = EAMtids[ atype1->getIdent() ];
271 >    int eamtid2 = EAMtids[ atype2->getIdent() ];
272      
273 <    MixingMap[key1] = mixer;
274 <    if (key2 != key1) {
275 <      MixingMap[key2] = mixer;
273 >    MixingMap[eamtid1][eamtid2] = mixer;
274 >    if (eamtid2 != eamtid1) {
275 >      MixingMap[eamtid2][eamtid1] = mixer;
276      }    
277      return;
278    }
279  
280 <  void EAM::calcDensity(DensityData ddat) {
280 >  void EAM::calcDensity(InteractionData &idat) {
281      
282      if (!initialized_) initialize();
283      
284 <    EAMAtomData data1 = EAMMap[ddat.atype1];
285 <    EAMAtomData data2 = EAMMap[ddat.atype2];
284 >    EAMAtomData &data1 = EAMdata[EAMtids[idat.atid1]];
285 >    EAMAtomData &data2 = EAMdata[EAMtids[idat.atid2]];
286  
287 <    if (ddat.rij < data1.rcut)
288 <      ddat.rho_i_at_j = data1.rho->getValueAt(ddat.rij);
289 <
290 <    if (ddat.rij < data2.rcut)
291 <      ddat.rho_j_at_i = data2.rho->getValueAt(ddat.rij);
292 <
293 <    return;
287 >    if (haveCutoffRadius_)
288 >      if ( *(idat.rij) > eamRcut_) return;
289 >    
290 >    if ( *(idat.rij) < data1.rcut)
291 >      *(idat.rho1) += data1.rho->getValueAt( *(idat.rij));
292 >    
293 >      
294 >    if ( *(idat.rij) < data2.rcut)
295 >      *(idat.rho2) += data2.rho->getValueAt( *(idat.rij));
296 >    
297 >    return;  
298    }
299 <
300 <  void EAM::calcFunctional(FunctionalData fdat) {
301 <
299 >  
300 >  void EAM::calcFunctional(SelfData &sdat) {
301 >    
302      if (!initialized_) initialize();
303  
304 <    EAMAtomData data1 = EAMMap[fdat.atype];
304 >    EAMAtomData &data1 = EAMdata[ EAMtids[sdat.atid] ];
305          
306 <    pair<RealType, RealType> result = data1.F->getValueAndDerivativeAt(fdat.rho);
306 >    data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), *(sdat.dfrhodrho) );
307  
308 <    fdat.frho = result.first;
309 <    fdat.dfrhodrho = result.second;
308 >    (*(sdat.pot))[METALLIC_FAMILY] += *(sdat.frho);
309 >    if (sdat.doParticlePot) {
310 >      *(sdat.particlePot) += *(sdat.frho);
311 >    }
312 >
313      return;
314    }
315  
316  
317 <  void EAM::calcForce(InteractionData idat) {
317 >  void EAM::calcForce(InteractionData &idat) {
318  
319      if (!initialized_) initialize();
320  
321 <    pair<RealType, RealType> res;
321 >    if (haveCutoffRadius_)
322 >      if ( *(idat.rij) > eamRcut_) return;
323 >  
324 >
325 >    int eamtid1 = EAMtids[idat.atid1];
326 >    int eamtid2 = EAMtids[idat.atid2];
327      
328 <    if (idat.rij < eamRcut_) {
328 >    EAMAtomData &data1 = EAMdata[eamtid1];
329 >    EAMAtomData &data2 = EAMdata[eamtid2];
330 >    
331 >    // get type-specific cutoff radii
332 >    
333 >    RealType rci = data1.rcut;
334 >    RealType rcj = data2.rcut;
335 >    
336 >    RealType rha(0.0), drha(0.0), rhb(0.0), drhb(0.0);
337 >    RealType pha(0.0), dpha(0.0), phb(0.0), dphb(0.0);
338 >    RealType phab(0.0), dvpdr(0.0);
339 >    RealType drhoidr, drhojdr, dudr;
340 >    
341 >    if ( *(idat.rij) < rci) {
342 >      data1.rho->getValueAndDerivativeAt( *(idat.rij), rha, drha);
343 >      CubicSpline* phi = MixingMap[eamtid1][eamtid1].phi;
344 >      phi->getValueAndDerivativeAt( *(idat.rij), pha, dpha);
345 >    }
346 >    
347 >    if ( *(idat.rij) < rcj) {
348 >      data2.rho->getValueAndDerivativeAt( *(idat.rij), rhb, drhb );
349 >      CubicSpline* phi = MixingMap[eamtid2][eamtid2].phi;
350 >      phi->getValueAndDerivativeAt( *(idat.rij), phb, dphb);
351 >    }
352  
353 <      EAMAtomData data1 = EAMMap[idat.atype1];
354 <      EAMAtomData data2 = EAMMap[idat.atype2];
390 <
391 <      // get type-specific cutoff radii
392 <
393 <      RealType rci = data1.rcut;
394 <      RealType rcj = data2.rcut;
353 >    switch(mixMeth_) {
354 >    case eamJohnson:
355        
356 <      RealType rha, drha, rhb, drhb;
357 <      RealType pha, dpha, phb, dphb;
358 <      RealType phab, dvpdr;
359 <      RealType drhoidr, drhojdr, dudr;
356 >      if ( *(idat.rij) < rci) {
357 >        phab = phab + 0.5 * (rhb / rha) * pha;
358 >        dvpdr = dvpdr + 0.5*((rhb/rha)*dpha +
359 >                             pha*((drhb/rha) - (rhb*drha/rha/rha)));
360 >      }
361        
362 <      if (idat.rij < rci) {
363 <        res = data1.rho->getValueAndDerivativeAt(idat.rij);
364 <        rha = res.first;
365 <        drha = res.second;
366 <
367 <        res = MixingMap[make_pair(idat.atype1, idat.atype1)].phi->getValueAndDerivativeAt(idat.rij);
407 <        pha = res.first;
408 <        dpha = res.second;
362 >      
363 >      
364 >      if ( *(idat.rij) < rcj) {
365 >        phab = phab + 0.5 * (rha / rhb) * phb;
366 >        dvpdr = dvpdr + 0.5 * ((rha/rhb)*dphb +
367 >                               phb*((drha/rhb) - (rha*drhb/rhb/rhb)));
368        }
410 –
411 –      if (idat.rij < rcj) {
412 –        res = data2.rho->getValueAndDerivativeAt(idat.rij);
413 –        rhb = res.first;
414 –        drhb = res.second;
415 –
416 –        res = MixingMap[make_pair(idat.atype2, idat.atype2)].phi->getValueAndDerivativeAt(idat.rij);
417 –        phb = res.first;
418 –        dphb = res.second;
419 –      }
420 –
421 –      phab = 0.0;
422 –      dvpdr = 0.0;
423 –
424 –      switch(mixMeth_) {
425 –      case eamJohnson:
426 –      
427 –        if (idat.rij < rci) {
428 –          phab = phab + 0.5 * (rhb / rha) * pha;
429 –          dvpdr = dvpdr + 0.5*((rhb/rha)*dpha +
430 –                               pha*((drhb/rha) - (rhb*drha/rha/rha)));
431 –        }
432 –
433 –        if (idat.rij < rcj) {
434 –          phab = phab + 0.5 * (rha / rhb) * phb;
435 –          dvpdr = dvpdr + 0.5 * ((rha/rhb)*dphb +
436 –                                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)));
437 –        }
438 –
439 –        break;
440 –
441 –      case eamDaw:
442 –        res = MixingMap[make_pair(idat.atype1,idat.atype2)].phi->getValueAndDerivativeAt(idat.rij);
443 –        phab = res.first;
444 –        dvpdr = res.second;
445 –
446 –        break;
447 –      case eamUnknown:
448 –      default:
449 –
450 –        sprintf(painCave.errMsg,
451 –                "EAM::calcForce hit a mixing method it doesn't know about!\n"
452 –                );
453 –        painCave.severity = OPENMD_ERROR;
454 –        painCave.isFatal = 1;
455 –        simError();        
456 –          
457 –      }
369        
370 <      drhoidr = drha;
371 <      drhojdr = drhb;
372 <
373 <      dudr = drhojdr*idat.dfrho1 + drhoidr*idat.dfrho2 + dvpdr;
374 <
375 <      idat.f1 = idat.d * dudr / idat.rij;
370 >      break;
371 >      
372 >    case eamDaw:
373 >      MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), phab, dvpdr);
374 >      
375 >      break;
376 >    case eamUnknown:
377 >    default:
378 >      
379 >      sprintf(painCave.errMsg,
380 >              "EAM::calcForce hit a mixing method it doesn't know about!\n"
381 >              );
382 >      painCave.severity = OPENMD_ERROR;
383 >      painCave.isFatal = 1;
384 >      simError();        
385 >      
386 >    }
387 >    
388 >    drhoidr = drha;
389 >    drhojdr = drhb;
390 >    
391 >    dudr = drhojdr* *(idat.dfrho1) + drhoidr* *(idat.dfrho2) + dvpdr;
392 >    
393 >    *(idat.f1) += *(idat.d) * dudr / *(idat.rij);
394          
395 <      // particle_pot is the difference between the full potential
396 <      // and the full potential without the presence of a particular
395 >    if (idat.doParticlePot) {
396 >      // particlePot is the difference between the full potential and
397 >      // the full potential without the presence of a particular
398        // particle (atom1).
399        //
400 <      // This reduces the density at other particle locations, so
401 <      // we need to recompute the density at atom2 assuming atom1
402 <      // didn't contribute.  This then requires recomputing the
403 <      // density functional for atom2 as well.
404 <      //
405 <      // Most of the particle_pot heavy lifting comes from the
406 <      // pair interaction, and will be handled by vpair.
407 <    
408 <      idat.fshift1 = data1.F->getValueAt( idat.rho1 - rhb );
409 <      idat.fshift2 = data1.F->getValueAt( idat.rho2 - rha );
480 <
481 <      idat.pot += phab;
482 <
483 <      idat.vpair += phab;
400 >      // This reduces the density at other particle locations, so we
401 >      // need to recompute the density at atom2 assuming atom1 didn't
402 >      // contribute.  This then requires recomputing the density
403 >      // functional for atom2 as well.
404 >      
405 >      *(idat.particlePot1) += data2.F->getValueAt( *(idat.rho2) - rha )
406 >        - *(idat.frho2);
407 >      
408 >      *(idat.particlePot2) += data1.F->getValueAt( *(idat.rho1) - rhb)
409 >        - *(idat.frho1);
410      }
411 <
411 >    
412 >    (*(idat.pot))[METALLIC_FAMILY] += phab;
413 >    
414 >    *(idat.vpair) += phab;
415 >  
416      return;
417      
418    }
419  
420 <  RealType EAM::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
420 >  RealType EAM::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
421      if (!initialized_) initialize();  
422  
423      RealType cut = 0.0;
424  
425 <    map<AtomType*, EAMAtomData>::iterator it;
426 <
427 <    it = EAMMap.find(at1);
428 <    if (it != EAMMap.end()) {
429 <      EAMAtomData data1 = (*it).second;
425 >    int atid1 = atypes.first->getIdent();
426 >    int atid2 = atypes.second->getIdent();
427 >    int eamtid1 = EAMtids[atid1];
428 >    int eamtid2 = EAMtids[atid2];
429 >    
430 >    if (eamtid1 != -1) {
431 >      EAMAtomData data1 = EAMdata[eamtid1];
432        cut = data1.rcut;
433      }
434  
435 <    it = EAMMap.find(at2);
436 <    if (it != EAMMap.end()) {
505 <      EAMAtomData data2 = (*it).second;
435 >    if (eamtid2 != -1) {
436 >      EAMAtomData data2 = EAMdata[eamtid2];
437        if (data2.rcut > cut)
438          cut = data2.rcut;
439      }
440 <
440 >    
441      return cut;
442    }
443   }

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