| 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, 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 "nonbonded/InteractionManager.hpp" |
| 44 |
|
| 45 |
namespace OpenMD { |
| 46 |
|
| 47 |
InteractionManager::InteractionManager() { |
| 48 |
|
| 49 |
initialized_ = false; |
| 50 |
|
| 51 |
lj_ = new LJ(); |
| 52 |
gb_ = new GB(); |
| 53 |
sticky_ = new Sticky(); |
| 54 |
morse_ = new Morse(); |
| 55 |
repulsivePower_ = new RepulsivePower(); |
| 56 |
eam_ = new EAM(); |
| 57 |
sc_ = new SC(); |
| 58 |
electrostatic_ = new Electrostatic(); |
| 59 |
maw_ = new MAW(); |
| 60 |
} |
| 61 |
|
| 62 |
InteractionManager::~InteractionManager() { |
| 63 |
delete lj_; |
| 64 |
delete gb_; |
| 65 |
delete sticky_; |
| 66 |
delete morse_; |
| 67 |
delete repulsivePower_; |
| 68 |
delete eam_; |
| 69 |
delete sc_; |
| 70 |
delete electrostatic_; |
| 71 |
delete maw_; |
| 72 |
} |
| 73 |
|
| 74 |
void InteractionManager::initialize() { |
| 75 |
|
| 76 |
if (initialized_) return; |
| 77 |
|
| 78 |
ForceField* forceField_ = info_->getForceField(); |
| 79 |
|
| 80 |
lj_->setForceField(forceField_); |
| 81 |
gb_->setForceField(forceField_); |
| 82 |
sticky_->setForceField(forceField_); |
| 83 |
eam_->setForceField(forceField_); |
| 84 |
sc_->setForceField(forceField_); |
| 85 |
morse_->setForceField(forceField_); |
| 86 |
electrostatic_->setSimInfo(info_); |
| 87 |
electrostatic_->setForceField(forceField_); |
| 88 |
maw_->setForceField(forceField_); |
| 89 |
repulsivePower_->setForceField(forceField_); |
| 90 |
|
| 91 |
ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); |
| 92 |
int nTypes = atomTypes->size(); |
| 93 |
iHash_.resize(nTypes); |
| 94 |
interactions_.resize(nTypes); |
| 95 |
ForceField::AtomTypeContainer::MapTypeIterator i1, i2; |
| 96 |
AtomType* atype1; |
| 97 |
AtomType* atype2; |
| 98 |
int atid1, atid2; |
| 99 |
|
| 100 |
// We only need to worry about the types that are actually in the simulation: |
| 101 |
|
| 102 |
set<AtomType*> atypes = info_->getSimulatedAtomTypes(); |
| 103 |
|
| 104 |
lj_->setSimulatedAtomTypes(atypes); |
| 105 |
gb_->setSimulatedAtomTypes(atypes); |
| 106 |
sticky_->setSimulatedAtomTypes(atypes); |
| 107 |
eam_->setSimulatedAtomTypes(atypes); |
| 108 |
sc_->setSimulatedAtomTypes(atypes); |
| 109 |
morse_->setSimulatedAtomTypes(atypes); |
| 110 |
electrostatic_->setSimInfo(info_); |
| 111 |
electrostatic_->setSimulatedAtomTypes(atypes); |
| 112 |
maw_->setSimulatedAtomTypes(atypes); |
| 113 |
repulsivePower_->setSimulatedAtomTypes(atypes); |
| 114 |
|
| 115 |
set<AtomType*>::iterator at; |
| 116 |
|
| 117 |
for (at = atypes.begin(); at != atypes.end(); ++at) { |
| 118 |
|
| 119 |
//for (atype1 = atomTypes->beginType(i1); atype1 != NULL; |
| 120 |
// atype1 = atomTypes->nextType(i1)) { |
| 121 |
|
| 122 |
atype1 = *at; |
| 123 |
atid1 = atype1->getIdent(); |
| 124 |
iHash_[atid1].resize(nTypes); |
| 125 |
interactions_[atid1].resize(nTypes); |
| 126 |
|
| 127 |
// add it to the map: |
| 128 |
pair<map<int,AtomType*>::iterator,bool> ret; |
| 129 |
ret = typeMap_.insert( pair<int, AtomType*>(atid1, atype1) ); |
| 130 |
if (ret.second == false) { |
| 131 |
sprintf( painCave.errMsg, |
| 132 |
"InteractionManager already had a previous entry with ident %d\n", |
| 133 |
atype1->getIdent()); |
| 134 |
painCave.severity = OPENMD_INFO; |
| 135 |
painCave.isFatal = 0; |
| 136 |
simError(); |
| 137 |
} |
| 138 |
} |
| 139 |
|
| 140 |
// Now, iterate over all known types and add to the interaction map: |
| 141 |
|
| 142 |
map<int, AtomType*>::iterator it1, it2; |
| 143 |
for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) { |
| 144 |
atype1 = (*it1).second; |
| 145 |
atid1 = atype1->getIdent(); |
| 146 |
|
| 147 |
for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) { |
| 148 |
atype2 = (*it2).second; |
| 149 |
atid2 = atype2->getIdent(); |
| 150 |
|
| 151 |
iHash_[atid1][atid2] = 0; |
| 152 |
|
| 153 |
if (atype1->isLennardJones() && atype2->isLennardJones()) { |
| 154 |
interactions_[atid1][atid2].insert(lj_); |
| 155 |
iHash_[atid1][atid2] |= LJ_PAIR; |
| 156 |
} |
| 157 |
if (atype1->isElectrostatic() && atype2->isElectrostatic() ) { |
| 158 |
interactions_[atid1][atid2].insert(electrostatic_); |
| 159 |
iHash_[atid1][atid2] |= ELECTROSTATIC_PAIR; |
| 160 |
} |
| 161 |
if (atype1->isSticky() && atype2->isSticky() ) { |
| 162 |
interactions_[atid1][atid2].insert(sticky_); |
| 163 |
iHash_[atid1][atid2] |= STICKY_PAIR; |
| 164 |
} |
| 165 |
if (atype1->isStickyPower() && atype2->isStickyPower() ) { |
| 166 |
interactions_[atid1][atid2].insert(sticky_); |
| 167 |
iHash_[atid1][atid2] |= STICKY_PAIR; |
| 168 |
} |
| 169 |
if (atype1->isEAM() && atype2->isEAM() ) { |
| 170 |
interactions_[atid1][atid2].insert(eam_); |
| 171 |
iHash_[atid1][atid2] |= EAM_PAIR; |
| 172 |
} |
| 173 |
if (atype1->isSC() && atype2->isSC() ) { |
| 174 |
interactions_[atid1][atid2].insert(sc_); |
| 175 |
iHash_[atid1][atid2] |= SC_PAIR; |
| 176 |
} |
| 177 |
if (atype1->isGayBerne() && atype2->isGayBerne() ) { |
| 178 |
interactions_[atid1][atid2].insert(gb_); |
| 179 |
iHash_[atid1][atid2] |= GB_PAIR; |
| 180 |
} |
| 181 |
if ((atype1->isGayBerne() && atype2->isLennardJones()) |
| 182 |
|| (atype1->isLennardJones() && atype2->isGayBerne())) { |
| 183 |
interactions_[atid1][atid2].insert(gb_); |
| 184 |
iHash_[atid1][atid2] |= GB_PAIR; |
| 185 |
} |
| 186 |
|
| 187 |
// look for an explicitly-set non-bonded interaction type using the |
| 188 |
// two atom types. |
| 189 |
NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName()); |
| 190 |
|
| 191 |
if (nbiType != NULL) { |
| 192 |
|
| 193 |
bool vdwExplicit = false; |
| 194 |
bool metExplicit = false; |
| 195 |
// bool hbExplicit = false; |
| 196 |
|
| 197 |
if (nbiType->isLennardJones()) { |
| 198 |
// We found an explicit Lennard-Jones interaction. |
| 199 |
// override all other vdw entries for this pair of atom types: |
| 200 |
set<NonBondedInteraction*>::iterator it; |
| 201 |
for (it = interactions_[atid1][atid2].begin(); |
| 202 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 203 |
InteractionFamily ifam = (*it)->getFamily(); |
| 204 |
if (ifam == VANDERWAALS_FAMILY) { |
| 205 |
interactions_[atid1][atid2].erase(*it); |
| 206 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 207 |
} |
| 208 |
} |
| 209 |
interactions_[atid1][atid2].insert(lj_); |
| 210 |
iHash_[atid1][atid2] |= LJ_PAIR; |
| 211 |
vdwExplicit = true; |
| 212 |
} |
| 213 |
|
| 214 |
if (nbiType->isMorse()) { |
| 215 |
if (vdwExplicit) { |
| 216 |
sprintf( painCave.errMsg, |
| 217 |
"InteractionManager::initialize found more than one " |
| 218 |
"explicit \n" |
| 219 |
"\tvan der Waals interaction for atom types %s - %s\n", |
| 220 |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 221 |
painCave.severity = OPENMD_ERROR; |
| 222 |
painCave.isFatal = 1; |
| 223 |
simError(); |
| 224 |
} |
| 225 |
// We found an explicit Morse interaction. |
| 226 |
// override all other vdw entries for this pair of atom types: |
| 227 |
set<NonBondedInteraction*>::iterator it; |
| 228 |
for (it = interactions_[atid1][atid2].begin(); |
| 229 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 230 |
InteractionFamily ifam = (*it)->getFamily(); |
| 231 |
if (ifam == VANDERWAALS_FAMILY) { |
| 232 |
interactions_[atid1][atid2].erase(*it); |
| 233 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 234 |
} |
| 235 |
} |
| 236 |
interactions_[atid1][atid2].insert(morse_); |
| 237 |
iHash_[atid1][atid2] |= MORSE_PAIR; |
| 238 |
vdwExplicit = true; |
| 239 |
} |
| 240 |
|
| 241 |
if (nbiType->isRepulsivePower()) { |
| 242 |
if (vdwExplicit) { |
| 243 |
sprintf( painCave.errMsg, |
| 244 |
"InteractionManager::initialize found more than one " |
| 245 |
"explicit \n" |
| 246 |
"\tvan der Waals interaction for atom types %s - %s\n", |
| 247 |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 248 |
painCave.severity = OPENMD_ERROR; |
| 249 |
painCave.isFatal = 1; |
| 250 |
simError(); |
| 251 |
} |
| 252 |
// We found an explicit RepulsivePower interaction. |
| 253 |
// override all other vdw entries for this pair of atom types: |
| 254 |
set<NonBondedInteraction*>::iterator it; |
| 255 |
for (it = interactions_[atid1][atid2].begin(); |
| 256 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 257 |
InteractionFamily ifam = (*it)->getFamily(); |
| 258 |
if (ifam == VANDERWAALS_FAMILY) { |
| 259 |
interactions_[atid1][atid2].erase(*it); |
| 260 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 261 |
} |
| 262 |
} |
| 263 |
interactions_[atid1][atid2].insert(repulsivePower_); |
| 264 |
iHash_[atid1][atid2] |= REPULSIVEPOWER_PAIR; |
| 265 |
vdwExplicit = true; |
| 266 |
} |
| 267 |
|
| 268 |
|
| 269 |
if (nbiType->isEAM()) { |
| 270 |
// We found an explicit EAM interaction. |
| 271 |
// override all other metallic entries for this pair of atom types: |
| 272 |
set<NonBondedInteraction*>::iterator it; |
| 273 |
for (it = interactions_[atid1][atid2].begin(); |
| 274 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 275 |
InteractionFamily ifam = (*it)->getFamily(); |
| 276 |
if (ifam == METALLIC_FAMILY) { |
| 277 |
interactions_[atid1][atid2].erase(*it); |
| 278 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 279 |
} |
| 280 |
} |
| 281 |
interactions_[atid1][atid2].insert(eam_); |
| 282 |
iHash_[atid1][atid2] |= EAM_PAIR; |
| 283 |
metExplicit = true; |
| 284 |
} |
| 285 |
|
| 286 |
if (nbiType->isSC()) { |
| 287 |
if (metExplicit) { |
| 288 |
sprintf( painCave.errMsg, |
| 289 |
"InteractionManager::initialize found more than one " |
| 290 |
"explicit\n" |
| 291 |
"\tmetallic interaction for atom types %s - %s\n", |
| 292 |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 293 |
painCave.severity = OPENMD_ERROR; |
| 294 |
painCave.isFatal = 1; |
| 295 |
simError(); |
| 296 |
} |
| 297 |
// We found an explicit Sutton-Chen interaction. |
| 298 |
// override all other metallic entries for this pair of atom types: |
| 299 |
set<NonBondedInteraction*>::iterator it; |
| 300 |
for (it = interactions_[atid1][atid2].begin(); |
| 301 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 302 |
InteractionFamily ifam = (*it)->getFamily(); |
| 303 |
if (ifam == METALLIC_FAMILY) { |
| 304 |
interactions_[atid1][atid2].erase(*it); |
| 305 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 306 |
} |
| 307 |
} |
| 308 |
interactions_[atid1][atid2].insert(sc_); |
| 309 |
iHash_[atid1][atid2] |= SC_PAIR; |
| 310 |
metExplicit = true; |
| 311 |
} |
| 312 |
|
| 313 |
if (nbiType->isMAW()) { |
| 314 |
if (vdwExplicit) { |
| 315 |
sprintf( painCave.errMsg, |
| 316 |
"InteractionManager::initialize found more than one " |
| 317 |
"explicit\n" |
| 318 |
"\tvan der Waals interaction for atom types %s - %s\n", |
| 319 |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 320 |
painCave.severity = OPENMD_ERROR; |
| 321 |
painCave.isFatal = 1; |
| 322 |
simError(); |
| 323 |
} |
| 324 |
// We found an explicit MAW interaction. |
| 325 |
// override all other vdw entries for this pair of atom types: |
| 326 |
set<NonBondedInteraction*>::iterator it; |
| 327 |
for (it = interactions_[atid1][atid2].begin(); |
| 328 |
it != interactions_[atid1][atid2].end(); ++it) { |
| 329 |
InteractionFamily ifam = (*it)->getFamily(); |
| 330 |
if (ifam == VANDERWAALS_FAMILY) { |
| 331 |
interactions_[atid1][atid2].erase(*it); |
| 332 |
iHash_[atid1][atid2] ^= (*it)->getHash(); |
| 333 |
} |
| 334 |
} |
| 335 |
interactions_[atid1][atid2].insert(maw_); |
| 336 |
iHash_[atid1][atid2] |= MAW_PAIR; |
| 337 |
vdwExplicit = true; |
| 338 |
} |
| 339 |
} |
| 340 |
} |
| 341 |
} |
| 342 |
|
| 343 |
|
| 344 |
// Make sure every pair of atom types in this simulation has a |
| 345 |
// non-bonded interaction. If not, just inform the user. |
| 346 |
|
| 347 |
set<AtomType*> simTypes = info_->getSimulatedAtomTypes(); |
| 348 |
set<AtomType*>::iterator it, jt; |
| 349 |
|
| 350 |
for (it = simTypes.begin(); it != simTypes.end(); ++it) { |
| 351 |
atype1 = (*it); |
| 352 |
atid1 = atype1->getIdent(); |
| 353 |
for (jt = it; jt != simTypes.end(); ++jt) { |
| 354 |
atype2 = (*jt); |
| 355 |
atid1 = atype1->getIdent(); |
| 356 |
|
| 357 |
if (interactions_[atid1][atid2].size() == 0) { |
| 358 |
sprintf( painCave.errMsg, |
| 359 |
"InteractionManager could not find a matching non-bonded\n" |
| 360 |
"\tinteraction for atom types %s - %s\n" |
| 361 |
"\tProceeding without this interaction.\n", |
| 362 |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 363 |
painCave.severity = OPENMD_INFO; |
| 364 |
painCave.isFatal = 0; |
| 365 |
simError(); |
| 366 |
} |
| 367 |
} |
| 368 |
} |
| 369 |
|
| 370 |
initialized_ = true; |
| 371 |
} |
| 372 |
|
| 373 |
void InteractionManager::setCutoffRadius(RealType rcut) { |
| 374 |
|
| 375 |
electrostatic_->setCutoffRadius(rcut); |
| 376 |
eam_->setCutoffRadius(rcut); |
| 377 |
} |
| 378 |
|
| 379 |
void InteractionManager::doPrePair(InteractionData &idat){ |
| 380 |
|
| 381 |
if (!initialized_) initialize(); |
| 382 |
|
| 383 |
// excluded interaction, so just return |
| 384 |
if (idat.excluded) return; |
| 385 |
|
| 386 |
int& iHash = iHash_[idat.atid1][idat.atid2]; |
| 387 |
|
| 388 |
if ((iHash & EAM_PAIR) != 0) eam_->calcDensity(idat); |
| 389 |
if ((iHash & SC_PAIR) != 0) sc_->calcDensity(idat); |
| 390 |
|
| 391 |
// set<NonBondedInteraction*>::iterator it; |
| 392 |
|
| 393 |
// for (it = interactions_[ idat.atypes ].begin(); |
| 394 |
// it != interactions_[ idat.atypes ].end(); ++it){ |
| 395 |
// if ((*it)->getFamily() == METALLIC_FAMILY) { |
| 396 |
// dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat); |
| 397 |
// } |
| 398 |
// } |
| 399 |
|
| 400 |
return; |
| 401 |
} |
| 402 |
|
| 403 |
void InteractionManager::doPreForce(SelfData &sdat){ |
| 404 |
|
| 405 |
if (!initialized_) initialize(); |
| 406 |
|
| 407 |
int& iHash = iHash_[sdat.atid][sdat.atid]; |
| 408 |
|
| 409 |
if ((iHash & EAM_PAIR) != 0) eam_->calcFunctional(sdat); |
| 410 |
if ((iHash & SC_PAIR) != 0) sc_->calcFunctional(sdat); |
| 411 |
|
| 412 |
// set<NonBondedInteraction*>::iterator it; |
| 413 |
|
| 414 |
// for (it = interactions_[atid1][atid2].begin(); it != interactions_[atid1][atid2].end(); ++it){ |
| 415 |
// if ((*it)->getFamily() == METALLIC_FAMILY) { |
| 416 |
// dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat); |
| 417 |
// } |
| 418 |
// } |
| 419 |
|
| 420 |
return; |
| 421 |
} |
| 422 |
|
| 423 |
void InteractionManager::doPair(InteractionData &idat){ |
| 424 |
|
| 425 |
if (!initialized_) initialize(); |
| 426 |
|
| 427 |
int& iHash = iHash_[idat.atid1][idat.atid2]; |
| 428 |
|
| 429 |
if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcForce(idat); |
| 430 |
|
| 431 |
// electrostatics still has to worry about indirect |
| 432 |
// contributions from excluded pairs of atoms, but nothing else does: |
| 433 |
|
| 434 |
if (idat.excluded) return; |
| 435 |
|
| 436 |
if ((iHash & LJ_PAIR) != 0) lj_->calcForce(idat); |
| 437 |
if ((iHash & GB_PAIR) != 0) gb_->calcForce(idat); |
| 438 |
if ((iHash & STICKY_PAIR) != 0) sticky_->calcForce(idat); |
| 439 |
if ((iHash & MORSE_PAIR) != 0) morse_->calcForce(idat); |
| 440 |
if ((iHash & REPULSIVEPOWER_PAIR) != 0) repulsivePower_->calcForce(idat); |
| 441 |
if ((iHash & EAM_PAIR) != 0) eam_->calcForce(idat); |
| 442 |
if ((iHash & SC_PAIR) != 0) sc_->calcForce(idat); |
| 443 |
if ((iHash & MAW_PAIR) != 0) maw_->calcForce(idat); |
| 444 |
|
| 445 |
// set<NonBondedInteraction*>::iterator it; |
| 446 |
|
| 447 |
// for (it = interactions_[ idat.atypes ].begin(); |
| 448 |
// it != interactions_[ idat.atypes ].end(); ++it) { |
| 449 |
|
| 450 |
// // electrostatics still has to worry about indirect |
| 451 |
// // contributions from excluded pairs of atoms: |
| 452 |
|
| 453 |
// if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) { |
| 454 |
// (*it)->calcForce(idat); |
| 455 |
// } |
| 456 |
// } |
| 457 |
|
| 458 |
return; |
| 459 |
} |
| 460 |
|
| 461 |
void InteractionManager::doSelfCorrection(SelfData &sdat){ |
| 462 |
|
| 463 |
if (!initialized_) initialize(); |
| 464 |
|
| 465 |
int& iHash = iHash_[sdat.atid][sdat.atid]; |
| 466 |
|
| 467 |
if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcSelfCorrection(sdat); |
| 468 |
|
| 469 |
// set<NonBondedInteraction*>::iterator it; |
| 470 |
|
| 471 |
// for (it = interactions_[atid1][atid2].begin(); it != interactions_[atid1][atid2].end(); ++it){ |
| 472 |
// if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { |
| 473 |
// dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat); |
| 474 |
// } |
| 475 |
// } |
| 476 |
|
| 477 |
return; |
| 478 |
} |
| 479 |
|
| 480 |
void InteractionManager::doReciprocalSpaceSum(RealType &pot){ |
| 481 |
if (!initialized_) initialize(); |
| 482 |
electrostatic_->ReciprocalSpaceSum(pot); |
| 483 |
} |
| 484 |
|
| 485 |
RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { |
| 486 |
if (!initialized_) initialize(); |
| 487 |
|
| 488 |
AtomType* atype = typeMap_[*atid]; |
| 489 |
|
| 490 |
set<NonBondedInteraction*>::iterator it; |
| 491 |
RealType cutoff = 0.0; |
| 492 |
|
| 493 |
for (it = interactions_[*atid][*atid].begin(); |
| 494 |
it != interactions_[*atid][*atid].end(); |
| 495 |
++it) |
| 496 |
cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); |
| 497 |
return cutoff; |
| 498 |
} |
| 499 |
|
| 500 |
RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) { |
| 501 |
if (!initialized_) initialize(); |
| 502 |
|
| 503 |
int atid = atype->getIdent(); |
| 504 |
|
| 505 |
set<NonBondedInteraction*>::iterator it; |
| 506 |
RealType cutoff = 0.0; |
| 507 |
|
| 508 |
for (it = interactions_[atid][atid].begin(); |
| 509 |
it != interactions_[atid][atid].end(); ++it) |
| 510 |
cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); |
| 511 |
return cutoff; |
| 512 |
} |
| 513 |
} //end namespace OpenMD |
