1 |
< |
/* |
1 |
> |
/* |
2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
52 |
|
#include "brains/SimInfo.hpp" |
53 |
|
#include "math/Vector3.hpp" |
54 |
|
#include "primitives/Molecule.hpp" |
55 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
56 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
58 |
+ |
#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
59 |
|
#include "UseTheForce/doForces_interface.h" |
60 |
+ |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
61 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
62 |
+ |
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
63 |
|
#include "utils/MemoryUtils.hpp" |
64 |
|
#include "utils/simError.h" |
65 |
|
#include "selection/SelectionManager.hpp" |
71 |
|
|
72 |
|
namespace oopse { |
73 |
|
|
74 |
< |
SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, |
75 |
< |
ForceField* ff, Globals* simParams) : |
76 |
< |
forceField_(ff), simParams_(simParams), |
77 |
< |
ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
78 |
< |
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
79 |
< |
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
80 |
< |
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
81 |
< |
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
82 |
< |
sman_(NULL), fortranInitialized_(false), selectMan_(NULL) { |
74 |
> |
SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, |
75 |
> |
ForceField* ff, Globals* simParams) : |
76 |
> |
stamps_(stamps), forceField_(ff), simParams_(simParams), |
77 |
> |
ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
78 |
> |
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
79 |
> |
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
80 |
> |
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
81 |
> |
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
82 |
> |
sman_(NULL), fortranInitialized_(false) { |
83 |
|
|
84 |
|
|
85 |
< |
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
86 |
< |
MoleculeStamp* molStamp; |
87 |
< |
int nMolWithSameStamp; |
88 |
< |
int nCutoffAtoms = 0; // number of atoms belong to cutoff groups |
89 |
< |
int nGroups = 0; //total cutoff groups defined in meta-data file |
90 |
< |
CutoffGroupStamp* cgStamp; |
91 |
< |
RigidBodyStamp* rbStamp; |
92 |
< |
int nRigidAtoms = 0; |
85 |
> |
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
86 |
> |
MoleculeStamp* molStamp; |
87 |
> |
int nMolWithSameStamp; |
88 |
> |
int nCutoffAtoms = 0; // number of atoms belong to cutoff groups |
89 |
> |
int nGroups = 0; //total cutoff groups defined in meta-data file |
90 |
> |
CutoffGroupStamp* cgStamp; |
91 |
> |
RigidBodyStamp* rbStamp; |
92 |
> |
int nRigidAtoms = 0; |
93 |
|
|
94 |
< |
for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) { |
94 |
> |
for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) { |
95 |
|
molStamp = i->first; |
96 |
|
nMolWithSameStamp = i->second; |
97 |
|
|
106 |
|
int nCutoffGroupsInStamp = molStamp->getNCutoffGroups(); |
107 |
|
|
108 |
|
for (int j=0; j < nCutoffGroupsInStamp; j++) { |
109 |
< |
cgStamp = molStamp->getCutoffGroup(j); |
110 |
< |
nAtomsInGroups += cgStamp->getNMembers(); |
109 |
> |
cgStamp = molStamp->getCutoffGroup(j); |
110 |
> |
nAtomsInGroups += cgStamp->getNMembers(); |
111 |
|
} |
112 |
|
|
113 |
|
nGroups += nCutoffGroupsInStamp * nMolWithSameStamp; |
114 |
+ |
|
115 |
|
nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp; |
116 |
|
|
117 |
|
//calculate atoms in rigid bodies |
119 |
|
int nRigidBodiesInStamp = molStamp->getNRigidBodies(); |
120 |
|
|
121 |
|
for (int j=0; j < nRigidBodiesInStamp; j++) { |
122 |
< |
rbStamp = molStamp->getRigidBody(j); |
123 |
< |
nAtomsInRigidBodies += rbStamp->getNMembers(); |
122 |
> |
rbStamp = molStamp->getRigidBody(j); |
123 |
> |
nAtomsInRigidBodies += rbStamp->getNMembers(); |
124 |
|
} |
125 |
|
|
126 |
|
nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp; |
127 |
|
nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp; |
128 |
|
|
129 |
< |
} |
129 |
> |
} |
130 |
|
|
131 |
< |
//every free atom (atom does not belong to cutoff groups) is a cutoff group |
132 |
< |
//therefore the total number of cutoff groups in the system is equal to |
133 |
< |
//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data |
134 |
< |
//file plus the number of cutoff groups defined in meta-data file |
135 |
< |
nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups; |
131 |
> |
//every free atom (atom does not belong to cutoff groups) is a cutoff |
132 |
> |
//group therefore the total number of cutoff groups in the system is |
133 |
> |
//equal to the total number of atoms minus number of atoms belong to |
134 |
> |
//cutoff group defined in meta-data file plus the number of cutoff |
135 |
> |
//groups defined in meta-data file |
136 |
> |
nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups; |
137 |
|
|
138 |
< |
//every free atom (atom does not belong to rigid bodies) is an integrable object |
139 |
< |
//therefore the total number of integrable objects in the system is equal to |
140 |
< |
//the total number of atoms minus number of atoms belong to rigid body defined in meta-data |
141 |
< |
//file plus the number of rigid bodies defined in meta-data file |
142 |
< |
nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_; |
138 |
> |
//every free atom (atom does not belong to rigid bodies) is an |
139 |
> |
//integrable object therefore the total number of integrable objects |
140 |
> |
//in the system is equal to the total number of atoms minus number of |
141 |
> |
//atoms belong to rigid body defined in meta-data file plus the number |
142 |
> |
//of rigid bodies defined in meta-data file |
143 |
> |
nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms |
144 |
> |
+ nGlobalRigidBodies_; |
145 |
> |
|
146 |
> |
nGlobalMols_ = molStampIds_.size(); |
147 |
|
|
136 |
– |
nGlobalMols_ = molStampIds_.size(); |
137 |
– |
|
148 |
|
#ifdef IS_MPI |
149 |
< |
molToProcMap_.resize(nGlobalMols_); |
149 |
> |
molToProcMap_.resize(nGlobalMols_); |
150 |
|
#endif |
151 |
|
|
152 |
< |
selectMan_ = new SelectionManager(this); |
143 |
< |
selectMan_->selectAll(); |
144 |
< |
} |
152 |
> |
} |
153 |
|
|
154 |
< |
SimInfo::~SimInfo() { |
154 |
> |
SimInfo::~SimInfo() { |
155 |
|
std::map<int, Molecule*>::iterator i; |
156 |
|
for (i = molecules_.begin(); i != molecules_.end(); ++i) { |
157 |
< |
delete i->second; |
157 |
> |
delete i->second; |
158 |
|
} |
159 |
|
molecules_.clear(); |
160 |
< |
|
161 |
< |
MemoryUtils::deletePointers(moleculeStamps_); |
154 |
< |
|
160 |
> |
|
161 |
> |
delete stamps_; |
162 |
|
delete sman_; |
163 |
|
delete simParams_; |
164 |
|
delete forceField_; |
165 |
< |
delete selectMan_; |
159 |
< |
} |
165 |
> |
} |
166 |
|
|
167 |
< |
int SimInfo::getNGlobalConstraints() { |
167 |
> |
int SimInfo::getNGlobalConstraints() { |
168 |
|
int nGlobalConstraints; |
169 |
|
#ifdef IS_MPI |
170 |
|
MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM, |
173 |
|
nGlobalConstraints = nConstraints_; |
174 |
|
#endif |
175 |
|
return nGlobalConstraints; |
176 |
< |
} |
176 |
> |
} |
177 |
|
|
178 |
< |
bool SimInfo::addMolecule(Molecule* mol) { |
178 |
> |
bool SimInfo::addMolecule(Molecule* mol) { |
179 |
|
MoleculeIterator i; |
180 |
|
|
181 |
|
i = molecules_.find(mol->getGlobalIndex()); |
182 |
|
if (i == molecules_.end() ) { |
183 |
|
|
184 |
< |
molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol)); |
184 |
> |
molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol)); |
185 |
|
|
186 |
< |
nAtoms_ += mol->getNAtoms(); |
187 |
< |
nBonds_ += mol->getNBonds(); |
188 |
< |
nBends_ += mol->getNBends(); |
189 |
< |
nTorsions_ += mol->getNTorsions(); |
190 |
< |
nRigidBodies_ += mol->getNRigidBodies(); |
191 |
< |
nIntegrableObjects_ += mol->getNIntegrableObjects(); |
192 |
< |
nCutoffGroups_ += mol->getNCutoffGroups(); |
193 |
< |
nConstraints_ += mol->getNConstraintPairs(); |
186 |
> |
nAtoms_ += mol->getNAtoms(); |
187 |
> |
nBonds_ += mol->getNBonds(); |
188 |
> |
nBends_ += mol->getNBends(); |
189 |
> |
nTorsions_ += mol->getNTorsions(); |
190 |
> |
nRigidBodies_ += mol->getNRigidBodies(); |
191 |
> |
nIntegrableObjects_ += mol->getNIntegrableObjects(); |
192 |
> |
nCutoffGroups_ += mol->getNCutoffGroups(); |
193 |
> |
nConstraints_ += mol->getNConstraintPairs(); |
194 |
|
|
195 |
< |
addExcludePairs(mol); |
195 |
> |
addExcludePairs(mol); |
196 |
|
|
197 |
< |
return true; |
197 |
> |
return true; |
198 |
|
} else { |
199 |
< |
return false; |
199 |
> |
return false; |
200 |
|
} |
201 |
< |
} |
201 |
> |
} |
202 |
|
|
203 |
< |
bool SimInfo::removeMolecule(Molecule* mol) { |
203 |
> |
bool SimInfo::removeMolecule(Molecule* mol) { |
204 |
|
MoleculeIterator i; |
205 |
|
i = molecules_.find(mol->getGlobalIndex()); |
206 |
|
|
207 |
|
if (i != molecules_.end() ) { |
208 |
|
|
209 |
< |
assert(mol == i->second); |
209 |
> |
assert(mol == i->second); |
210 |
|
|
211 |
< |
nAtoms_ -= mol->getNAtoms(); |
212 |
< |
nBonds_ -= mol->getNBonds(); |
213 |
< |
nBends_ -= mol->getNBends(); |
214 |
< |
nTorsions_ -= mol->getNTorsions(); |
215 |
< |
nRigidBodies_ -= mol->getNRigidBodies(); |
216 |
< |
nIntegrableObjects_ -= mol->getNIntegrableObjects(); |
217 |
< |
nCutoffGroups_ -= mol->getNCutoffGroups(); |
218 |
< |
nConstraints_ -= mol->getNConstraintPairs(); |
219 |
< |
|
220 |
< |
removeExcludePairs(mol); |
221 |
< |
molecules_.erase(mol->getGlobalIndex()); |
222 |
< |
|
223 |
< |
delete mol; |
224 |
< |
|
225 |
< |
return true; |
211 |
> |
nAtoms_ -= mol->getNAtoms(); |
212 |
> |
nBonds_ -= mol->getNBonds(); |
213 |
> |
nBends_ -= mol->getNBends(); |
214 |
> |
nTorsions_ -= mol->getNTorsions(); |
215 |
> |
nRigidBodies_ -= mol->getNRigidBodies(); |
216 |
> |
nIntegrableObjects_ -= mol->getNIntegrableObjects(); |
217 |
> |
nCutoffGroups_ -= mol->getNCutoffGroups(); |
218 |
> |
nConstraints_ -= mol->getNConstraintPairs(); |
219 |
> |
|
220 |
> |
removeExcludePairs(mol); |
221 |
> |
molecules_.erase(mol->getGlobalIndex()); |
222 |
> |
|
223 |
> |
delete mol; |
224 |
> |
|
225 |
> |
return true; |
226 |
|
} else { |
227 |
< |
return false; |
227 |
> |
return false; |
228 |
|
} |
229 |
|
|
230 |
|
|
231 |
< |
} |
231 |
> |
} |
232 |
|
|
233 |
|
|
234 |
< |
Molecule* SimInfo::beginMolecule(MoleculeIterator& i) { |
234 |
> |
Molecule* SimInfo::beginMolecule(MoleculeIterator& i) { |
235 |
|
i = molecules_.begin(); |
236 |
|
return i == molecules_.end() ? NULL : i->second; |
237 |
< |
} |
237 |
> |
} |
238 |
|
|
239 |
< |
Molecule* SimInfo::nextMolecule(MoleculeIterator& i) { |
239 |
> |
Molecule* SimInfo::nextMolecule(MoleculeIterator& i) { |
240 |
|
++i; |
241 |
|
return i == molecules_.end() ? NULL : i->second; |
242 |
< |
} |
242 |
> |
} |
243 |
|
|
244 |
|
|
245 |
< |
void SimInfo::calcNdf() { |
245 |
> |
void SimInfo::calcNdf() { |
246 |
|
int ndf_local; |
247 |
|
MoleculeIterator i; |
248 |
|
std::vector<StuntDouble*>::iterator j; |
252 |
|
ndf_local = 0; |
253 |
|
|
254 |
|
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
255 |
< |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
256 |
< |
integrableObject = mol->nextIntegrableObject(j)) { |
255 |
> |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
256 |
> |
integrableObject = mol->nextIntegrableObject(j)) { |
257 |
|
|
258 |
< |
ndf_local += 3; |
258 |
> |
ndf_local += 3; |
259 |
|
|
260 |
< |
if (integrableObject->isDirectional()) { |
261 |
< |
if (integrableObject->isLinear()) { |
262 |
< |
ndf_local += 2; |
263 |
< |
} else { |
264 |
< |
ndf_local += 3; |
265 |
< |
} |
266 |
< |
} |
260 |
> |
if (integrableObject->isDirectional()) { |
261 |
> |
if (integrableObject->isLinear()) { |
262 |
> |
ndf_local += 2; |
263 |
> |
} else { |
264 |
> |
ndf_local += 3; |
265 |
> |
} |
266 |
> |
} |
267 |
|
|
268 |
< |
}//end for (integrableObject) |
268 |
> |
}//end for (integrableObject) |
269 |
|
}// end for (mol) |
270 |
|
|
271 |
|
// n_constraints is local, so subtract them on each processor |
281 |
|
// entire system: |
282 |
|
ndf_ = ndf_ - 3 - nZconstraint_; |
283 |
|
|
284 |
< |
} |
284 |
> |
} |
285 |
|
|
286 |
< |
void SimInfo::calcNdfRaw() { |
286 |
> |
void SimInfo::calcNdfRaw() { |
287 |
|
int ndfRaw_local; |
288 |
|
|
289 |
|
MoleculeIterator i; |
295 |
|
ndfRaw_local = 0; |
296 |
|
|
297 |
|
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
298 |
< |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
299 |
< |
integrableObject = mol->nextIntegrableObject(j)) { |
298 |
> |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
299 |
> |
integrableObject = mol->nextIntegrableObject(j)) { |
300 |
|
|
301 |
< |
ndfRaw_local += 3; |
301 |
> |
ndfRaw_local += 3; |
302 |
|
|
303 |
< |
if (integrableObject->isDirectional()) { |
304 |
< |
if (integrableObject->isLinear()) { |
305 |
< |
ndfRaw_local += 2; |
306 |
< |
} else { |
307 |
< |
ndfRaw_local += 3; |
308 |
< |
} |
309 |
< |
} |
303 |
> |
if (integrableObject->isDirectional()) { |
304 |
> |
if (integrableObject->isLinear()) { |
305 |
> |
ndfRaw_local += 2; |
306 |
> |
} else { |
307 |
> |
ndfRaw_local += 3; |
308 |
> |
} |
309 |
> |
} |
310 |
|
|
311 |
< |
} |
311 |
> |
} |
312 |
|
} |
313 |
|
|
314 |
|
#ifdef IS_MPI |
316 |
|
#else |
317 |
|
ndfRaw_ = ndfRaw_local; |
318 |
|
#endif |
319 |
< |
} |
319 |
> |
} |
320 |
|
|
321 |
< |
void SimInfo::calcNdfTrans() { |
321 |
> |
void SimInfo::calcNdfTrans() { |
322 |
|
int ndfTrans_local; |
323 |
|
|
324 |
|
ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_; |
332 |
|
|
333 |
|
ndfTrans_ = ndfTrans_ - 3 - nZconstraint_; |
334 |
|
|
335 |
< |
} |
335 |
> |
} |
336 |
|
|
337 |
< |
void SimInfo::addExcludePairs(Molecule* mol) { |
337 |
> |
void SimInfo::addExcludePairs(Molecule* mol) { |
338 |
|
std::vector<Bond*>::iterator bondIter; |
339 |
|
std::vector<Bend*>::iterator bendIter; |
340 |
|
std::vector<Torsion*>::iterator torsionIter; |
347 |
|
int d; |
348 |
|
|
349 |
|
for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
350 |
< |
a = bond->getAtomA()->getGlobalIndex(); |
351 |
< |
b = bond->getAtomB()->getGlobalIndex(); |
352 |
< |
exclude_.addPair(a, b); |
350 |
> |
a = bond->getAtomA()->getGlobalIndex(); |
351 |
> |
b = bond->getAtomB()->getGlobalIndex(); |
352 |
> |
exclude_.addPair(a, b); |
353 |
|
} |
354 |
|
|
355 |
|
for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
356 |
< |
a = bend->getAtomA()->getGlobalIndex(); |
357 |
< |
b = bend->getAtomB()->getGlobalIndex(); |
358 |
< |
c = bend->getAtomC()->getGlobalIndex(); |
356 |
> |
a = bend->getAtomA()->getGlobalIndex(); |
357 |
> |
b = bend->getAtomB()->getGlobalIndex(); |
358 |
> |
c = bend->getAtomC()->getGlobalIndex(); |
359 |
|
|
360 |
< |
exclude_.addPair(a, b); |
361 |
< |
exclude_.addPair(a, c); |
362 |
< |
exclude_.addPair(b, c); |
360 |
> |
exclude_.addPair(a, b); |
361 |
> |
exclude_.addPair(a, c); |
362 |
> |
exclude_.addPair(b, c); |
363 |
|
} |
364 |
|
|
365 |
|
for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
366 |
< |
a = torsion->getAtomA()->getGlobalIndex(); |
367 |
< |
b = torsion->getAtomB()->getGlobalIndex(); |
368 |
< |
c = torsion->getAtomC()->getGlobalIndex(); |
369 |
< |
d = torsion->getAtomD()->getGlobalIndex(); |
366 |
> |
a = torsion->getAtomA()->getGlobalIndex(); |
367 |
> |
b = torsion->getAtomB()->getGlobalIndex(); |
368 |
> |
c = torsion->getAtomC()->getGlobalIndex(); |
369 |
> |
d = torsion->getAtomD()->getGlobalIndex(); |
370 |
|
|
371 |
< |
exclude_.addPair(a, b); |
372 |
< |
exclude_.addPair(a, c); |
373 |
< |
exclude_.addPair(a, d); |
374 |
< |
exclude_.addPair(b, c); |
375 |
< |
exclude_.addPair(b, d); |
376 |
< |
exclude_.addPair(c, d); |
371 |
> |
exclude_.addPair(a, b); |
372 |
> |
exclude_.addPair(a, c); |
373 |
> |
exclude_.addPair(a, d); |
374 |
> |
exclude_.addPair(b, c); |
375 |
> |
exclude_.addPair(b, d); |
376 |
> |
exclude_.addPair(c, d); |
377 |
|
} |
378 |
|
|
379 |
< |
|
380 |
< |
} |
379 |
> |
Molecule::RigidBodyIterator rbIter; |
380 |
> |
RigidBody* rb; |
381 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
382 |
> |
std::vector<Atom*> atoms = rb->getAtoms(); |
383 |
> |
for (int i = 0; i < atoms.size() -1 ; ++i) { |
384 |
> |
for (int j = i + 1; j < atoms.size(); ++j) { |
385 |
> |
a = atoms[i]->getGlobalIndex(); |
386 |
> |
b = atoms[j]->getGlobalIndex(); |
387 |
> |
exclude_.addPair(a, b); |
388 |
> |
} |
389 |
> |
} |
390 |
> |
} |
391 |
|
|
392 |
< |
void SimInfo::removeExcludePairs(Molecule* mol) { |
392 |
> |
} |
393 |
> |
|
394 |
> |
void SimInfo::removeExcludePairs(Molecule* mol) { |
395 |
|
std::vector<Bond*>::iterator bondIter; |
396 |
|
std::vector<Bend*>::iterator bendIter; |
397 |
|
std::vector<Torsion*>::iterator torsionIter; |
404 |
|
int d; |
405 |
|
|
406 |
|
for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
407 |
< |
a = bond->getAtomA()->getGlobalIndex(); |
408 |
< |
b = bond->getAtomB()->getGlobalIndex(); |
409 |
< |
exclude_.removePair(a, b); |
407 |
> |
a = bond->getAtomA()->getGlobalIndex(); |
408 |
> |
b = bond->getAtomB()->getGlobalIndex(); |
409 |
> |
exclude_.removePair(a, b); |
410 |
|
} |
411 |
|
|
412 |
|
for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
413 |
< |
a = bend->getAtomA()->getGlobalIndex(); |
414 |
< |
b = bend->getAtomB()->getGlobalIndex(); |
415 |
< |
c = bend->getAtomC()->getGlobalIndex(); |
413 |
> |
a = bend->getAtomA()->getGlobalIndex(); |
414 |
> |
b = bend->getAtomB()->getGlobalIndex(); |
415 |
> |
c = bend->getAtomC()->getGlobalIndex(); |
416 |
|
|
417 |
< |
exclude_.removePair(a, b); |
418 |
< |
exclude_.removePair(a, c); |
419 |
< |
exclude_.removePair(b, c); |
417 |
> |
exclude_.removePair(a, b); |
418 |
> |
exclude_.removePair(a, c); |
419 |
> |
exclude_.removePair(b, c); |
420 |
|
} |
421 |
|
|
422 |
|
for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
423 |
< |
a = torsion->getAtomA()->getGlobalIndex(); |
424 |
< |
b = torsion->getAtomB()->getGlobalIndex(); |
425 |
< |
c = torsion->getAtomC()->getGlobalIndex(); |
426 |
< |
d = torsion->getAtomD()->getGlobalIndex(); |
423 |
> |
a = torsion->getAtomA()->getGlobalIndex(); |
424 |
> |
b = torsion->getAtomB()->getGlobalIndex(); |
425 |
> |
c = torsion->getAtomC()->getGlobalIndex(); |
426 |
> |
d = torsion->getAtomD()->getGlobalIndex(); |
427 |
|
|
428 |
< |
exclude_.removePair(a, b); |
429 |
< |
exclude_.removePair(a, c); |
430 |
< |
exclude_.removePair(a, d); |
431 |
< |
exclude_.removePair(b, c); |
432 |
< |
exclude_.removePair(b, d); |
433 |
< |
exclude_.removePair(c, d); |
428 |
> |
exclude_.removePair(a, b); |
429 |
> |
exclude_.removePair(a, c); |
430 |
> |
exclude_.removePair(a, d); |
431 |
> |
exclude_.removePair(b, c); |
432 |
> |
exclude_.removePair(b, d); |
433 |
> |
exclude_.removePair(c, d); |
434 |
|
} |
435 |
|
|
436 |
< |
} |
436 |
> |
Molecule::RigidBodyIterator rbIter; |
437 |
> |
RigidBody* rb; |
438 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
439 |
> |
std::vector<Atom*> atoms = rb->getAtoms(); |
440 |
> |
for (int i = 0; i < atoms.size() -1 ; ++i) { |
441 |
> |
for (int j = i + 1; j < atoms.size(); ++j) { |
442 |
> |
a = atoms[i]->getGlobalIndex(); |
443 |
> |
b = atoms[j]->getGlobalIndex(); |
444 |
> |
exclude_.removePair(a, b); |
445 |
> |
} |
446 |
> |
} |
447 |
> |
} |
448 |
|
|
449 |
+ |
} |
450 |
|
|
451 |
< |
void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) { |
451 |
> |
|
452 |
> |
void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) { |
453 |
|
int curStampId; |
454 |
|
|
455 |
|
//index from 0 |
457 |
|
|
458 |
|
moleculeStamps_.push_back(molStamp); |
459 |
|
molStampIds_.insert(molStampIds_.end(), nmol, curStampId); |
460 |
< |
} |
460 |
> |
} |
461 |
|
|
462 |
< |
void SimInfo::update() { |
462 |
> |
void SimInfo::update() { |
463 |
|
|
464 |
|
setupSimType(); |
465 |
|
|
472 |
|
//setup fortran force field |
473 |
|
/** @deprecate */ |
474 |
|
int isError = 0; |
475 |
< |
initFortranFF( &fInfo_.SIM_uses_RF , &isError ); |
475 |
> |
|
476 |
> |
setupElectrostaticSummationMethod( isError ); |
477 |
> |
setupSwitchingFunction(); |
478 |
> |
|
479 |
|
if(isError){ |
480 |
< |
sprintf( painCave.errMsg, |
481 |
< |
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
482 |
< |
painCave.isFatal = 1; |
483 |
< |
simError(); |
480 |
> |
sprintf( painCave.errMsg, |
481 |
> |
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
482 |
> |
painCave.isFatal = 1; |
483 |
> |
simError(); |
484 |
|
} |
485 |
|
|
486 |
|
|
491 |
|
calcNdfTrans(); |
492 |
|
|
493 |
|
fortranInitialized_ = true; |
494 |
< |
} |
494 |
> |
} |
495 |
|
|
496 |
< |
std::set<AtomType*> SimInfo::getUniqueAtomTypes() { |
496 |
> |
std::set<AtomType*> SimInfo::getUniqueAtomTypes() { |
497 |
|
SimInfo::MoleculeIterator mi; |
498 |
|
Molecule* mol; |
499 |
|
Molecule::AtomIterator ai; |
502 |
|
|
503 |
|
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
504 |
|
|
505 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
506 |
< |
atomTypes.insert(atom->getAtomType()); |
507 |
< |
} |
505 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
506 |
> |
atomTypes.insert(atom->getAtomType()); |
507 |
> |
} |
508 |
|
|
509 |
|
} |
510 |
|
|
511 |
|
return atomTypes; |
512 |
< |
} |
512 |
> |
} |
513 |
|
|
514 |
< |
void SimInfo::setupSimType() { |
514 |
> |
void SimInfo::setupSimType() { |
515 |
|
std::set<AtomType*>::iterator i; |
516 |
|
std::set<AtomType*> atomTypes; |
517 |
|
atomTypes = getUniqueAtomTypes(); |
519 |
|
int useLennardJones = 0; |
520 |
|
int useElectrostatic = 0; |
521 |
|
int useEAM = 0; |
522 |
+ |
int useSC = 0; |
523 |
|
int useCharge = 0; |
524 |
|
int useDirectional = 0; |
525 |
|
int useDipole = 0; |
526 |
|
int useGayBerne = 0; |
527 |
|
int useSticky = 0; |
528 |
+ |
int useStickyPower = 0; |
529 |
|
int useShape = 0; |
530 |
|
int useFLARB = 0; //it is not in AtomType yet |
531 |
|
int useDirectionalAtom = 0; |
532 |
|
int useElectrostatics = 0; |
533 |
|
//usePBC and useRF are from simParams |
534 |
< |
int usePBC = simParams_->getPBC(); |
535 |
< |
int useRF = simParams_->getUseRF(); |
534 |
> |
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
535 |
> |
int useRF; |
536 |
> |
int useSF; |
537 |
> |
std::string myMethod; |
538 |
|
|
539 |
+ |
// set the useRF logical |
540 |
+ |
useRF = 0; |
541 |
+ |
useSF = 0; |
542 |
+ |
|
543 |
+ |
|
544 |
+ |
if (simParams_->haveElectrostaticSummationMethod()) { |
545 |
+ |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
546 |
+ |
toUpper(myMethod); |
547 |
+ |
if (myMethod == "REACTION_FIELD") { |
548 |
+ |
useRF=1; |
549 |
+ |
} else { |
550 |
+ |
if (myMethod == "SHIFTED_FORCE") { |
551 |
+ |
useSF = 1; |
552 |
+ |
} |
553 |
+ |
} |
554 |
+ |
} |
555 |
+ |
|
556 |
|
//loop over all of the atom types |
557 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
558 |
< |
useLennardJones |= (*i)->isLennardJones(); |
559 |
< |
useElectrostatic |= (*i)->isElectrostatic(); |
560 |
< |
useEAM |= (*i)->isEAM(); |
561 |
< |
useCharge |= (*i)->isCharge(); |
562 |
< |
useDirectional |= (*i)->isDirectional(); |
563 |
< |
useDipole |= (*i)->isDipole(); |
564 |
< |
useGayBerne |= (*i)->isGayBerne(); |
565 |
< |
useSticky |= (*i)->isSticky(); |
566 |
< |
useShape |= (*i)->isShape(); |
558 |
> |
useLennardJones |= (*i)->isLennardJones(); |
559 |
> |
useElectrostatic |= (*i)->isElectrostatic(); |
560 |
> |
useEAM |= (*i)->isEAM(); |
561 |
> |
useSC |= (*i)->isSC(); |
562 |
> |
useCharge |= (*i)->isCharge(); |
563 |
> |
useDirectional |= (*i)->isDirectional(); |
564 |
> |
useDipole |= (*i)->isDipole(); |
565 |
> |
useGayBerne |= (*i)->isGayBerne(); |
566 |
> |
useSticky |= (*i)->isSticky(); |
567 |
> |
useStickyPower |= (*i)->isStickyPower(); |
568 |
> |
useShape |= (*i)->isShape(); |
569 |
|
} |
570 |
|
|
571 |
< |
if (useSticky || useDipole || useGayBerne || useShape) { |
572 |
< |
useDirectionalAtom = 1; |
571 |
> |
if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) { |
572 |
> |
useDirectionalAtom = 1; |
573 |
|
} |
574 |
|
|
575 |
|
if (useCharge || useDipole) { |
576 |
< |
useElectrostatics = 1; |
576 |
> |
useElectrostatics = 1; |
577 |
|
} |
578 |
|
|
579 |
|
#ifdef IS_MPI |
600 |
|
temp = useSticky; |
601 |
|
MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
602 |
|
|
603 |
+ |
temp = useStickyPower; |
604 |
+ |
MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
605 |
+ |
|
606 |
|
temp = useGayBerne; |
607 |
|
MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
608 |
|
|
609 |
|
temp = useEAM; |
610 |
|
MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
611 |
|
|
612 |
+ |
temp = useSC; |
613 |
+ |
MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
614 |
+ |
|
615 |
|
temp = useShape; |
616 |
|
MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
617 |
|
|
620 |
|
|
621 |
|
temp = useRF; |
622 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
623 |
< |
|
623 |
> |
|
624 |
> |
temp = useSF; |
625 |
> |
MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
626 |
> |
|
627 |
|
#endif |
628 |
|
|
629 |
|
fInfo_.SIM_uses_PBC = usePBC; |
633 |
|
fInfo_.SIM_uses_Charges = useCharge; |
634 |
|
fInfo_.SIM_uses_Dipoles = useDipole; |
635 |
|
fInfo_.SIM_uses_Sticky = useSticky; |
636 |
+ |
fInfo_.SIM_uses_StickyPower = useStickyPower; |
637 |
|
fInfo_.SIM_uses_GayBerne = useGayBerne; |
638 |
|
fInfo_.SIM_uses_EAM = useEAM; |
639 |
+ |
fInfo_.SIM_uses_SC = useSC; |
640 |
|
fInfo_.SIM_uses_Shapes = useShape; |
641 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
642 |
|
fInfo_.SIM_uses_RF = useRF; |
643 |
+ |
fInfo_.SIM_uses_SF = useSF; |
644 |
|
|
645 |
< |
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
646 |
< |
|
647 |
< |
if (simParams_->haveDielectric()) { |
648 |
< |
fInfo_.dielect = simParams_->getDielectric(); |
649 |
< |
} else { |
650 |
< |
sprintf(painCave.errMsg, |
651 |
< |
"SimSetup Error: No Dielectric constant was set.\n" |
652 |
< |
"\tYou are trying to use Reaction Field without" |
653 |
< |
"\tsetting a dielectric constant!\n"); |
654 |
< |
painCave.isFatal = 1; |
655 |
< |
simError(); |
656 |
< |
} |
588 |
< |
|
589 |
< |
} else { |
590 |
< |
fInfo_.dielect = 0.0; |
645 |
> |
if( myMethod == "REACTION_FIELD") { |
646 |
> |
|
647 |
> |
if (simParams_->haveDielectric()) { |
648 |
> |
fInfo_.dielect = simParams_->getDielectric(); |
649 |
> |
} else { |
650 |
> |
sprintf(painCave.errMsg, |
651 |
> |
"SimSetup Error: No Dielectric constant was set.\n" |
652 |
> |
"\tYou are trying to use Reaction Field without" |
653 |
> |
"\tsetting a dielectric constant!\n"); |
654 |
> |
painCave.isFatal = 1; |
655 |
> |
simError(); |
656 |
> |
} |
657 |
|
} |
658 |
|
|
659 |
< |
} |
659 |
> |
} |
660 |
|
|
661 |
< |
void SimInfo::setupFortranSim() { |
661 |
> |
void SimInfo::setupFortranSim() { |
662 |
|
int isError; |
663 |
|
int nExclude; |
664 |
|
std::vector<int> fortranGlobalGroupMembership; |
668 |
|
|
669 |
|
//globalGroupMembership_ is filled by SimCreator |
670 |
|
for (int i = 0; i < nGlobalAtoms_; i++) { |
671 |
< |
fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1); |
671 |
> |
fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1); |
672 |
|
} |
673 |
|
|
674 |
|
//calculate mass ratio of cutoff group |
685 |
|
mfact.reserve(getNCutoffGroups()); |
686 |
|
|
687 |
|
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
688 |
< |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
688 |
> |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
689 |
|
|
690 |
< |
totalMass = cg->getMass(); |
691 |
< |
for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
692 |
< |
mfact.push_back(atom->getMass()/totalMass); |
693 |
< |
} |
690 |
> |
totalMass = cg->getMass(); |
691 |
> |
for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
692 |
> |
// Check for massless groups - set mfact to 1 if true |
693 |
> |
if (totalMass != 0) |
694 |
> |
mfact.push_back(atom->getMass()/totalMass); |
695 |
> |
else |
696 |
> |
mfact.push_back( 1.0 ); |
697 |
> |
} |
698 |
|
|
699 |
< |
} |
699 |
> |
} |
700 |
|
} |
701 |
|
|
702 |
|
//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!) |
706 |
|
identArray.reserve(getNAtoms()); |
707 |
|
|
708 |
|
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
709 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
710 |
< |
identArray.push_back(atom->getIdent()); |
711 |
< |
} |
709 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
710 |
> |
identArray.push_back(atom->getIdent()); |
711 |
> |
} |
712 |
|
} |
713 |
|
|
714 |
|
//fill molMembershipArray |
715 |
|
//molMembershipArray is filled by SimCreator |
716 |
|
std::vector<int> molMembershipArray(nGlobalAtoms_); |
717 |
|
for (int i = 0; i < nGlobalAtoms_; i++) { |
718 |
< |
molMembershipArray[i] = globalMolMembership_[i] + 1; |
718 |
> |
molMembershipArray[i] = globalMolMembership_[i] + 1; |
719 |
|
} |
720 |
|
|
721 |
|
//setup fortran simulation |
652 |
– |
//gloalExcludes and molMembershipArray should go away (They are never used) |
653 |
– |
//why the hell fortran need to know molecule? |
654 |
– |
//OOPSE = Object-Obfuscated Parallel Simulation Engine |
722 |
|
int nGlobalExcludes = 0; |
723 |
|
int* globalExcludes = NULL; |
724 |
|
int* excludeList = exclude_.getExcludeList(); |
725 |
|
setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList , |
726 |
< |
&nGlobalExcludes, globalExcludes, &molMembershipArray[0], |
727 |
< |
&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError); |
726 |
> |
&nGlobalExcludes, globalExcludes, &molMembershipArray[0], |
727 |
> |
&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError); |
728 |
|
|
729 |
|
if( isError ){ |
730 |
|
|
731 |
< |
sprintf( painCave.errMsg, |
732 |
< |
"There was an error setting the simulation information in fortran.\n" ); |
733 |
< |
painCave.isFatal = 1; |
734 |
< |
painCave.severity = OOPSE_ERROR; |
735 |
< |
simError(); |
731 |
> |
sprintf( painCave.errMsg, |
732 |
> |
"There was an error setting the simulation information in fortran.\n" ); |
733 |
> |
painCave.isFatal = 1; |
734 |
> |
painCave.severity = OOPSE_ERROR; |
735 |
> |
simError(); |
736 |
|
} |
737 |
|
|
738 |
|
#ifdef IS_MPI |
739 |
|
sprintf( checkPointMsg, |
740 |
< |
"succesfully sent the simulation information to fortran.\n"); |
740 |
> |
"succesfully sent the simulation information to fortran.\n"); |
741 |
|
MPIcheckPoint(); |
742 |
|
#endif // is_mpi |
743 |
< |
} |
743 |
> |
} |
744 |
|
|
745 |
|
|
746 |
|
#ifdef IS_MPI |
747 |
< |
void SimInfo::setupFortranParallel() { |
747 |
> |
void SimInfo::setupFortranParallel() { |
748 |
|
|
749 |
|
//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex |
750 |
|
std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0); |
760 |
|
|
761 |
|
for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
762 |
|
|
763 |
< |
//local index(index in DataStorge) of atom is important |
764 |
< |
for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
765 |
< |
localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1; |
766 |
< |
} |
763 |
> |
//local index(index in DataStorge) of atom is important |
764 |
> |
for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
765 |
> |
localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1; |
766 |
> |
} |
767 |
|
|
768 |
< |
//local index of cutoff group is trivial, it only depends on the order of travesing |
769 |
< |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
770 |
< |
localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1); |
771 |
< |
} |
768 |
> |
//local index of cutoff group is trivial, it only depends on the order of travesing |
769 |
> |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
770 |
> |
localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1); |
771 |
> |
} |
772 |
|
|
773 |
|
} |
774 |
|
|
788 |
|
&localToGlobalCutoffGroupIndex[0], &isError); |
789 |
|
|
790 |
|
if (isError) { |
791 |
< |
sprintf(painCave.errMsg, |
792 |
< |
"mpiRefresh errror: fortran didn't like something we gave it.\n"); |
793 |
< |
painCave.isFatal = 1; |
794 |
< |
simError(); |
791 |
> |
sprintf(painCave.errMsg, |
792 |
> |
"mpiRefresh errror: fortran didn't like something we gave it.\n"); |
793 |
> |
painCave.isFatal = 1; |
794 |
> |
simError(); |
795 |
|
} |
796 |
|
|
797 |
|
sprintf(checkPointMsg, " mpiRefresh successful.\n"); |
798 |
|
MPIcheckPoint(); |
799 |
|
|
800 |
|
|
801 |
< |
} |
801 |
> |
} |
802 |
|
|
803 |
|
#endif |
804 |
|
|
805 |
< |
double SimInfo::calcMaxCutoffRadius() { |
805 |
> |
double SimInfo::calcMaxCutoffRadius() { |
806 |
|
|
807 |
|
|
808 |
|
std::set<AtomType*> atomTypes; |
814 |
|
|
815 |
|
//query the max cutoff radius among these atom types |
816 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
817 |
< |
cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i)); |
817 |
> |
cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i)); |
818 |
|
} |
819 |
|
|
820 |
|
double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end())); |
823 |
|
#endif |
824 |
|
|
825 |
|
return maxCutoffRadius; |
826 |
< |
} |
826 |
> |
} |
827 |
|
|
828 |
< |
void SimInfo::getCutoff(double& rcut, double& rsw) { |
828 |
> |
void SimInfo::getCutoff(double& rcut, double& rsw) { |
829 |
|
|
830 |
|
if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { |
831 |
|
|
832 |
< |
if (!simParams_->haveRcut()){ |
833 |
< |
sprintf(painCave.errMsg, |
832 |
> |
if (!simParams_->haveCutoffRadius()){ |
833 |
> |
sprintf(painCave.errMsg, |
834 |
|
"SimCreator Warning: No value was set for the cutoffRadius.\n" |
835 |
|
"\tOOPSE will use a default value of 15.0 angstroms" |
836 |
|
"\tfor the cutoffRadius.\n"); |
837 |
< |
painCave.isFatal = 0; |
838 |
< |
simError(); |
839 |
< |
rcut = 15.0; |
840 |
< |
} else{ |
841 |
< |
rcut = simParams_->getRcut(); |
842 |
< |
} |
837 |
> |
painCave.isFatal = 0; |
838 |
> |
simError(); |
839 |
> |
rcut = 15.0; |
840 |
> |
} else{ |
841 |
> |
rcut = simParams_->getCutoffRadius(); |
842 |
> |
} |
843 |
|
|
844 |
< |
if (!simParams_->haveRsw()){ |
845 |
< |
sprintf(painCave.errMsg, |
844 |
> |
if (!simParams_->haveSwitchingRadius()){ |
845 |
> |
sprintf(painCave.errMsg, |
846 |
|
"SimCreator Warning: No value was set for switchingRadius.\n" |
847 |
|
"\tOOPSE will use a default value of\n" |
848 |
< |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
849 |
< |
painCave.isFatal = 0; |
850 |
< |
simError(); |
851 |
< |
rsw = 0.95 * rcut; |
852 |
< |
} else{ |
853 |
< |
rsw = simParams_->getRsw(); |
854 |
< |
} |
848 |
> |
"\t0.85 * cutoffRadius for the switchingRadius\n"); |
849 |
> |
painCave.isFatal = 0; |
850 |
> |
simError(); |
851 |
> |
rsw = 0.85 * rcut; |
852 |
> |
} else{ |
853 |
> |
rsw = simParams_->getSwitchingRadius(); |
854 |
> |
} |
855 |
|
|
856 |
|
} else { |
857 |
< |
// if charge, dipole or reaction field is not used and the cutofff radius is not specified in |
858 |
< |
//meta-data file, the maximum cutoff radius calculated from forcefiled will be used |
857 |
> |
// if charge, dipole or reaction field is not used and the cutofff radius is not specified in |
858 |
> |
//meta-data file, the maximum cutoff radius calculated from forcefiled will be used |
859 |
|
|
860 |
< |
if (simParams_->haveRcut()) { |
861 |
< |
rcut = simParams_->getRcut(); |
862 |
< |
} else { |
863 |
< |
//set cutoff radius to the maximum cutoff radius based on atom types in the whole system |
864 |
< |
rcut = calcMaxCutoffRadius(); |
865 |
< |
} |
860 |
> |
if (simParams_->haveCutoffRadius()) { |
861 |
> |
rcut = simParams_->getCutoffRadius(); |
862 |
> |
} else { |
863 |
> |
//set cutoff radius to the maximum cutoff radius based on atom types in the whole system |
864 |
> |
rcut = calcMaxCutoffRadius(); |
865 |
> |
} |
866 |
|
|
867 |
< |
if (simParams_->haveRsw()) { |
868 |
< |
rsw = simParams_->getRsw(); |
869 |
< |
} else { |
870 |
< |
rsw = rcut; |
871 |
< |
} |
867 |
> |
if (simParams_->haveSwitchingRadius()) { |
868 |
> |
rsw = simParams_->getSwitchingRadius(); |
869 |
> |
} else { |
870 |
> |
rsw = rcut; |
871 |
> |
} |
872 |
|
|
873 |
|
} |
874 |
< |
} |
874 |
> |
} |
875 |
|
|
876 |
< |
void SimInfo::setupCutoff() { |
876 |
> |
void SimInfo::setupCutoff() { |
877 |
|
getCutoff(rcut_, rsw_); |
878 |
|
double rnblist = rcut_ + 1; // skin of neighbor list |
879 |
|
|
880 |
|
//Pass these cutoff radius etc. to fortran. This function should be called once and only once |
881 |
< |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
882 |
< |
} |
881 |
> |
|
882 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; |
883 |
> |
if (simParams_->haveCutoffPolicy()) { |
884 |
> |
std::string myPolicy = simParams_->getCutoffPolicy(); |
885 |
> |
toUpper(myPolicy); |
886 |
> |
if (myPolicy == "MIX") { |
887 |
> |
cp = MIX_CUTOFF_POLICY; |
888 |
> |
} else { |
889 |
> |
if (myPolicy == "MAX") { |
890 |
> |
cp = MAX_CUTOFF_POLICY; |
891 |
> |
} else { |
892 |
> |
if (myPolicy == "TRADITIONAL") { |
893 |
> |
cp = TRADITIONAL_CUTOFF_POLICY; |
894 |
> |
} else { |
895 |
> |
// throw error |
896 |
> |
sprintf( painCave.errMsg, |
897 |
> |
"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() ); |
898 |
> |
painCave.isFatal = 1; |
899 |
> |
simError(); |
900 |
> |
} |
901 |
> |
} |
902 |
> |
} |
903 |
> |
} |
904 |
|
|
817 |
– |
void SimInfo::addProperty(GenericData* genData) { |
818 |
– |
properties_.addProperty(genData); |
819 |
– |
} |
905 |
|
|
906 |
< |
void SimInfo::removeProperty(const std::string& propName) { |
907 |
< |
properties_.removeProperty(propName); |
908 |
< |
} |
906 |
> |
if (simParams_->haveSkinThickness()) { |
907 |
> |
double skinThickness = simParams_->getSkinThickness(); |
908 |
> |
} |
909 |
|
|
910 |
< |
void SimInfo::clearProperties() { |
911 |
< |
properties_.clearProperties(); |
912 |
< |
} |
910 |
> |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
911 |
> |
// also send cutoff notification to electrostatics |
912 |
> |
setElectrostaticCutoffRadius(&rcut_, &rsw_); |
913 |
> |
} |
914 |
|
|
915 |
< |
std::vector<std::string> SimInfo::getPropertyNames() { |
916 |
< |
return properties_.getPropertyNames(); |
917 |
< |
} |
918 |
< |
|
919 |
< |
std::vector<GenericData*> SimInfo::getProperties() { |
920 |
< |
return properties_.getProperties(); |
921 |
< |
} |
915 |
> |
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
916 |
> |
|
917 |
> |
int errorOut; |
918 |
> |
int esm = NONE; |
919 |
> |
int sm = UNDAMPED; |
920 |
> |
double alphaVal; |
921 |
> |
double dielectric; |
922 |
|
|
923 |
< |
GenericData* SimInfo::getPropertyByName(const std::string& propName) { |
924 |
< |
return properties_.getPropertyByName(propName); |
925 |
< |
} |
923 |
> |
errorOut = isError; |
924 |
> |
alphaVal = simParams_->getDampingAlpha(); |
925 |
> |
dielectric = simParams_->getDielectric(); |
926 |
|
|
927 |
< |
void SimInfo::setSnapshotManager(SnapshotManager* sman) { |
928 |
< |
//if (sman_ == sman_) { |
929 |
< |
// return; |
930 |
< |
//} |
927 |
> |
if (simParams_->haveElectrostaticSummationMethod()) { |
928 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
929 |
> |
toUpper(myMethod); |
930 |
> |
if (myMethod == "NONE") { |
931 |
> |
esm = NONE; |
932 |
> |
} else { |
933 |
> |
if (myMethod == "SWITCHING_FUNCTION") { |
934 |
> |
esm = SWITCHING_FUNCTION; |
935 |
> |
} else { |
936 |
> |
if (myMethod == "SHIFTED_POTENTIAL") { |
937 |
> |
esm = SHIFTED_POTENTIAL; |
938 |
> |
} else { |
939 |
> |
if (myMethod == "SHIFTED_FORCE") { |
940 |
> |
esm = SHIFTED_FORCE; |
941 |
> |
} else { |
942 |
> |
if (myMethod == "REACTION_FIELD") { |
943 |
> |
esm = REACTION_FIELD; |
944 |
> |
} else { |
945 |
> |
// throw error |
946 |
> |
sprintf( painCave.errMsg, |
947 |
> |
"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() ); |
948 |
> |
painCave.isFatal = 1; |
949 |
> |
simError(); |
950 |
> |
} |
951 |
> |
} |
952 |
> |
} |
953 |
> |
} |
954 |
> |
} |
955 |
> |
} |
956 |
|
|
957 |
< |
//delete sman_; |
957 |
> |
if (simParams_->haveElectrostaticScreeningMethod()) { |
958 |
> |
std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
959 |
> |
toUpper(myScreen); |
960 |
> |
if (myScreen == "UNDAMPED") { |
961 |
> |
sm = UNDAMPED; |
962 |
> |
} else { |
963 |
> |
if (myScreen == "DAMPED") { |
964 |
> |
sm = DAMPED; |
965 |
> |
if (!simParams_->haveDampingAlpha()) { |
966 |
> |
//throw error |
967 |
> |
sprintf( painCave.errMsg, |
968 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); |
969 |
> |
painCave.isFatal = 0; |
970 |
> |
simError(); |
971 |
> |
} |
972 |
> |
} else { |
973 |
> |
// throw error |
974 |
> |
sprintf( painCave.errMsg, |
975 |
> |
"SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
976 |
> |
painCave.isFatal = 1; |
977 |
> |
simError(); |
978 |
> |
} |
979 |
> |
} |
980 |
> |
} |
981 |
> |
|
982 |
> |
// let's pass some summation method variables to fortran |
983 |
> |
setElectrostaticSummationMethod( &esm ); |
984 |
> |
setScreeningMethod( &sm ); |
985 |
> |
setDampingAlpha( &alphaVal ); |
986 |
> |
setReactionFieldDielectric( &dielectric ); |
987 |
> |
initFortranFF( &esm, &errorOut ); |
988 |
> |
} |
989 |
> |
|
990 |
> |
void SimInfo::setupSwitchingFunction() { |
991 |
> |
int ft = CUBIC; |
992 |
> |
|
993 |
> |
if (simParams_->haveSwitchingFunctionType()) { |
994 |
> |
std::string funcType = simParams_->getSwitchingFunctionType(); |
995 |
> |
toUpper(funcType); |
996 |
> |
if (funcType == "CUBIC") { |
997 |
> |
ft = CUBIC; |
998 |
> |
} else { |
999 |
> |
if (funcType == "FIFTH_ORDER_POLYNOMIAL") { |
1000 |
> |
ft = FIFTH_ORDER_POLY; |
1001 |
> |
} else { |
1002 |
> |
// throw error |
1003 |
> |
sprintf( painCave.errMsg, |
1004 |
> |
"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
1005 |
> |
painCave.isFatal = 1; |
1006 |
> |
simError(); |
1007 |
> |
} |
1008 |
> |
} |
1009 |
> |
} |
1010 |
> |
|
1011 |
> |
// send switching function notification to switcheroo |
1012 |
> |
setFunctionType(&ft); |
1013 |
> |
|
1014 |
> |
} |
1015 |
> |
|
1016 |
> |
void SimInfo::addProperty(GenericData* genData) { |
1017 |
> |
properties_.addProperty(genData); |
1018 |
> |
} |
1019 |
> |
|
1020 |
> |
void SimInfo::removeProperty(const std::string& propName) { |
1021 |
> |
properties_.removeProperty(propName); |
1022 |
> |
} |
1023 |
> |
|
1024 |
> |
void SimInfo::clearProperties() { |
1025 |
> |
properties_.clearProperties(); |
1026 |
> |
} |
1027 |
> |
|
1028 |
> |
std::vector<std::string> SimInfo::getPropertyNames() { |
1029 |
> |
return properties_.getPropertyNames(); |
1030 |
> |
} |
1031 |
> |
|
1032 |
> |
std::vector<GenericData*> SimInfo::getProperties() { |
1033 |
> |
return properties_.getProperties(); |
1034 |
> |
} |
1035 |
> |
|
1036 |
> |
GenericData* SimInfo::getPropertyByName(const std::string& propName) { |
1037 |
> |
return properties_.getPropertyByName(propName); |
1038 |
> |
} |
1039 |
> |
|
1040 |
> |
void SimInfo::setSnapshotManager(SnapshotManager* sman) { |
1041 |
> |
if (sman_ == sman) { |
1042 |
> |
return; |
1043 |
> |
} |
1044 |
> |
delete sman_; |
1045 |
|
sman_ = sman; |
1046 |
|
|
1047 |
|
Molecule* mol; |
1053 |
|
|
1054 |
|
for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
1055 |
|
|
1056 |
< |
for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) { |
1057 |
< |
atom->setSnapshotManager(sman_); |
1058 |
< |
} |
1056 |
> |
for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) { |
1057 |
> |
atom->setSnapshotManager(sman_); |
1058 |
> |
} |
1059 |
|
|
1060 |
< |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
1061 |
< |
rb->setSnapshotManager(sman_); |
1062 |
< |
} |
1060 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
1061 |
> |
rb->setSnapshotManager(sman_); |
1062 |
> |
} |
1063 |
|
} |
1064 |
|
|
1065 |
< |
} |
1065 |
> |
} |
1066 |
|
|
1067 |
< |
Vector3d SimInfo::getComVel(){ |
1067 |
> |
Vector3d SimInfo::getComVel(){ |
1068 |
|
SimInfo::MoleculeIterator i; |
1069 |
|
Molecule* mol; |
1070 |
|
|
1073 |
|
|
1074 |
|
|
1075 |
|
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1076 |
< |
double mass = mol->getMass(); |
1077 |
< |
totalMass += mass; |
1078 |
< |
comVel += mass * mol->getComVel(); |
1076 |
> |
double mass = mol->getMass(); |
1077 |
> |
totalMass += mass; |
1078 |
> |
comVel += mass * mol->getComVel(); |
1079 |
|
} |
1080 |
|
|
1081 |
|
#ifdef IS_MPI |
1088 |
|
comVel /= totalMass; |
1089 |
|
|
1090 |
|
return comVel; |
1091 |
< |
} |
1091 |
> |
} |
1092 |
|
|
1093 |
< |
Vector3d SimInfo::getCom(){ |
1093 |
> |
Vector3d SimInfo::getCom(){ |
1094 |
|
SimInfo::MoleculeIterator i; |
1095 |
|
Molecule* mol; |
1096 |
|
|
1098 |
|
double totalMass = 0.0; |
1099 |
|
|
1100 |
|
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1101 |
< |
double mass = mol->getMass(); |
1102 |
< |
totalMass += mass; |
1103 |
< |
com += mass * mol->getCom(); |
1101 |
> |
double mass = mol->getMass(); |
1102 |
> |
totalMass += mass; |
1103 |
> |
com += mass * mol->getCom(); |
1104 |
|
} |
1105 |
|
|
1106 |
|
#ifdef IS_MPI |
1114 |
|
|
1115 |
|
return com; |
1116 |
|
|
1117 |
< |
} |
1117 |
> |
} |
1118 |
|
|
1119 |
< |
std::ostream& operator <<(std::ostream& o, SimInfo& info) { |
1119 |
> |
std::ostream& operator <<(std::ostream& o, SimInfo& info) { |
1120 |
|
|
1121 |
|
return o; |
1122 |
< |
} |
1122 |
> |
} |
1123 |
> |
|
1124 |
> |
|
1125 |
> |
/* |
1126 |
> |
Returns center of mass and center of mass velocity in one function call. |
1127 |
> |
*/ |
1128 |
> |
|
1129 |
> |
void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){ |
1130 |
> |
SimInfo::MoleculeIterator i; |
1131 |
> |
Molecule* mol; |
1132 |
> |
|
1133 |
> |
|
1134 |
> |
double totalMass = 0.0; |
1135 |
> |
|
1136 |
|
|
1137 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1138 |
+ |
double mass = mol->getMass(); |
1139 |
+ |
totalMass += mass; |
1140 |
+ |
com += mass * mol->getCom(); |
1141 |
+ |
comVel += mass * mol->getComVel(); |
1142 |
+ |
} |
1143 |
+ |
|
1144 |
+ |
#ifdef IS_MPI |
1145 |
+ |
double tmpMass = totalMass; |
1146 |
+ |
Vector3d tmpCom(com); |
1147 |
+ |
Vector3d tmpComVel(comVel); |
1148 |
+ |
MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1149 |
+ |
MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1150 |
+ |
MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1151 |
+ |
#endif |
1152 |
+ |
|
1153 |
+ |
com /= totalMass; |
1154 |
+ |
comVel /= totalMass; |
1155 |
+ |
} |
1156 |
+ |
|
1157 |
+ |
/* |
1158 |
+ |
Return intertia tensor for entire system and angular momentum Vector. |
1159 |
+ |
|
1160 |
+ |
|
1161 |
+ |
[ Ixx -Ixy -Ixz ] |
1162 |
+ |
J =| -Iyx Iyy -Iyz | |
1163 |
+ |
[ -Izx -Iyz Izz ] |
1164 |
+ |
*/ |
1165 |
+ |
|
1166 |
+ |
void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){ |
1167 |
+ |
|
1168 |
+ |
|
1169 |
+ |
double xx = 0.0; |
1170 |
+ |
double yy = 0.0; |
1171 |
+ |
double zz = 0.0; |
1172 |
+ |
double xy = 0.0; |
1173 |
+ |
double xz = 0.0; |
1174 |
+ |
double yz = 0.0; |
1175 |
+ |
Vector3d com(0.0); |
1176 |
+ |
Vector3d comVel(0.0); |
1177 |
+ |
|
1178 |
+ |
getComAll(com, comVel); |
1179 |
+ |
|
1180 |
+ |
SimInfo::MoleculeIterator i; |
1181 |
+ |
Molecule* mol; |
1182 |
+ |
|
1183 |
+ |
Vector3d thisq(0.0); |
1184 |
+ |
Vector3d thisv(0.0); |
1185 |
+ |
|
1186 |
+ |
double thisMass = 0.0; |
1187 |
+ |
|
1188 |
+ |
|
1189 |
+ |
|
1190 |
+ |
|
1191 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1192 |
+ |
|
1193 |
+ |
thisq = mol->getCom()-com; |
1194 |
+ |
thisv = mol->getComVel()-comVel; |
1195 |
+ |
thisMass = mol->getMass(); |
1196 |
+ |
// Compute moment of intertia coefficients. |
1197 |
+ |
xx += thisq[0]*thisq[0]*thisMass; |
1198 |
+ |
yy += thisq[1]*thisq[1]*thisMass; |
1199 |
+ |
zz += thisq[2]*thisq[2]*thisMass; |
1200 |
+ |
|
1201 |
+ |
// compute products of intertia |
1202 |
+ |
xy += thisq[0]*thisq[1]*thisMass; |
1203 |
+ |
xz += thisq[0]*thisq[2]*thisMass; |
1204 |
+ |
yz += thisq[1]*thisq[2]*thisMass; |
1205 |
+ |
|
1206 |
+ |
angularMomentum += cross( thisq, thisv ) * thisMass; |
1207 |
+ |
|
1208 |
+ |
} |
1209 |
+ |
|
1210 |
+ |
|
1211 |
+ |
inertiaTensor(0,0) = yy + zz; |
1212 |
+ |
inertiaTensor(0,1) = -xy; |
1213 |
+ |
inertiaTensor(0,2) = -xz; |
1214 |
+ |
inertiaTensor(1,0) = -xy; |
1215 |
+ |
inertiaTensor(1,1) = xx + zz; |
1216 |
+ |
inertiaTensor(1,2) = -yz; |
1217 |
+ |
inertiaTensor(2,0) = -xz; |
1218 |
+ |
inertiaTensor(2,1) = -yz; |
1219 |
+ |
inertiaTensor(2,2) = xx + yy; |
1220 |
+ |
|
1221 |
+ |
#ifdef IS_MPI |
1222 |
+ |
Mat3x3d tmpI(inertiaTensor); |
1223 |
+ |
Vector3d tmpAngMom; |
1224 |
+ |
MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1225 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1226 |
+ |
#endif |
1227 |
+ |
|
1228 |
+ |
return; |
1229 |
+ |
} |
1230 |
+ |
|
1231 |
+ |
//Returns the angular momentum of the system |
1232 |
+ |
Vector3d SimInfo::getAngularMomentum(){ |
1233 |
+ |
|
1234 |
+ |
Vector3d com(0.0); |
1235 |
+ |
Vector3d comVel(0.0); |
1236 |
+ |
Vector3d angularMomentum(0.0); |
1237 |
+ |
|
1238 |
+ |
getComAll(com,comVel); |
1239 |
+ |
|
1240 |
+ |
SimInfo::MoleculeIterator i; |
1241 |
+ |
Molecule* mol; |
1242 |
+ |
|
1243 |
+ |
Vector3d thisr(0.0); |
1244 |
+ |
Vector3d thisp(0.0); |
1245 |
+ |
|
1246 |
+ |
double thisMass; |
1247 |
+ |
|
1248 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1249 |
+ |
thisMass = mol->getMass(); |
1250 |
+ |
thisr = mol->getCom()-com; |
1251 |
+ |
thisp = (mol->getComVel()-comVel)*thisMass; |
1252 |
+ |
|
1253 |
+ |
angularMomentum += cross( thisr, thisp ); |
1254 |
+ |
|
1255 |
+ |
} |
1256 |
+ |
|
1257 |
+ |
#ifdef IS_MPI |
1258 |
+ |
Vector3d tmpAngMom; |
1259 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1260 |
+ |
#endif |
1261 |
+ |
|
1262 |
+ |
return angularMomentum; |
1263 |
+ |
} |
1264 |
+ |
|
1265 |
+ |
|
1266 |
|
}//end namespace oopse |
1267 |
|
|