| 48 |
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#include "utils/simError.h" |
| 49 |
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#include "types/NonBondedInteractionType.hpp" |
| 50 |
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#include "types/FixedChargeAdapter.hpp" |
| 51 |
+ |
#include "types/FluctuatingChargeAdapter.hpp" |
| 52 |
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#include "types/MultipoleAdapter.hpp" |
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#include "io/Globals.hpp" |
| 54 |
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#include "nonbonded/SlaterIntegrals.hpp" |
| 289 |
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|
| 290 |
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if (fca.isFixedCharge()) { |
| 291 |
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electrostaticAtomData.is_Charge = true; |
| 292 |
< |
electrostaticAtomData.charge = fca.getCharge(); |
| 292 |
> |
electrostaticAtomData.fixedCharge = fca.getCharge(); |
| 293 |
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} |
| 294 |
|
|
| 295 |
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MultipoleAdapter ma = MultipoleAdapter(atomType); |
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FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType); |
| 317 |
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|
| 318 |
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if (fqa.isFluctuatingCharge()) { |
| 319 |
< |
electrostaticAtomData.is_FluctuatingCharge = true; |
| 320 |
< |
electrostaticAtomData.electronegativity = fca.getElectronegativity(); |
| 321 |
< |
electrostaticAtomData.hardness = fca.getHardness(); |
| 322 |
< |
electrostaticAtomData.slaterN = fca.getSlaterN(); |
| 323 |
< |
electrostaticAtomData.slaterZeta = fca.getSlaterZeta(); |
| 319 |
> |
electrostaticAtomData.is_Fluctuating = true; |
| 320 |
> |
electrostaticAtomData.electronegativity = fqa.getElectronegativity(); |
| 321 |
> |
electrostaticAtomData.hardness = fqa.getHardness(); |
| 322 |
> |
electrostaticAtomData.slaterN = fqa.getSlaterN(); |
| 323 |
> |
electrostaticAtomData.slaterZeta = fqa.getSlaterZeta(); |
| 324 |
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} |
| 325 |
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|
| 326 |
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pair<map<int,AtomType*>::iterator,bool> ret; |
| 342 |
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map<AtomType*, ElectrostaticAtomData>::iterator it; |
| 343 |
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for( it = ElectrostaticMap.begin(); it != ElectrostaticMap.end(); ++it) { |
| 344 |
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AtomType* atype2 = (*it).first; |
| 345 |
< |
|
| 346 |
< |
if ((*it).is_FluctuatingCharge && electrostaticAtomData.is_FluctuatingCharge) { |
| 345 |
> |
ElectrostaticAtomData eaData2 = (*it).second; |
| 346 |
> |
if (eaData2.is_Fluctuating && electrostaticAtomData.is_Fluctuating) { |
| 347 |
|
|
| 348 |
|
RealType a = electrostaticAtomData.slaterZeta; |
| 349 |
< |
RealType b = (*it).slaterZeta; |
| 349 |
> |
RealType b = eaData2.slaterZeta; |
| 350 |
|
int m = electrostaticAtomData.slaterN; |
| 351 |
< |
int n = (*it).slaterN; |
| 351 |
> |
int n = eaData2.slaterN; |
| 352 |
|
|
| 353 |
|
// Create the spline of the coulombic integral for s-type |
| 354 |
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// Slater orbitals. Add a 2 angstrom safety window to deal |
| 355 |
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// with cutoffGroups that have charged atoms longer than the |
| 356 |
|
// cutoffRadius away from each other. |
| 357 |
|
|
| 358 |
+ |
RealType rval; |
| 359 |
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RealType dr = (cutoffRadius_ + 2.0) / RealType(np_ - 1); |
| 360 |
|
vector<RealType> rvals; |
| 361 |
|
vector<RealType> J1vals; |
| 367 |
|
J2vals.push_back( sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) ); |
| 368 |
|
} |
| 369 |
|
|
| 370 |
< |
CubicSpline J1 = new CubicSpline(); |
| 370 |
> |
CubicSpline* J1 = new CubicSpline(); |
| 371 |
|
J1->addPoints(rvals, J1vals); |
| 372 |
< |
CubicSpline J2 = new CubicSpline(); |
| 372 |
> |
CubicSpline* J2 = new CubicSpline(); |
| 373 |
|
J2->addPoints(rvals, J2vals); |
| 374 |
|
|
| 375 |
|
pair<AtomType*, AtomType*> key1, key2; |
| 471 |
|
bool j_is_Quadrupole = data2.is_Quadrupole; |
| 472 |
|
|
| 473 |
|
if (i_is_Charge) { |
| 474 |
< |
q_i = data1.charge; |
| 474 |
> |
q_i = data1.fixedCharge; |
| 475 |
|
if (idat.excluded) { |
| 476 |
|
*(idat.skippedCharge2) += q_i; |
| 477 |
|
} |
| 509 |
|
} |
| 510 |
|
|
| 511 |
|
if (j_is_Charge) { |
| 512 |
< |
q_j = data2.charge; |
| 512 |
> |
q_j = data2.fixedCharge; |
| 513 |
|
if (idat.excluded) { |
| 514 |
|
*(idat.skippedCharge1) += q_j; |
| 515 |
|
} |
| 1022 |
|
} |
| 1023 |
|
} else if (summationMethod_ == esm_SHIFTED_FORCE || summationMethod_ == esm_SHIFTED_POTENTIAL) { |
| 1024 |
|
if (i_is_Charge) { |
| 1025 |
< |
chg1 = data.charge; |
| 1025 |
> |
chg1 = data.fixedCharge; |
| 1026 |
|
if (screeningMethod_ == DAMPED) { |
| 1027 |
|
self = - 0.5 * (c1c_ + alphaPi_) * chg1 * (chg1 + *(sdat.skippedCharge)) * pre11_; |
| 1028 |
|
} else { |
