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Commit 39e640c0 authored by peastman's avatar peastman
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Swapped incorrect labels for dScale and pScale

parent 6b018e57
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Showing with 64 additions and 64 deletions
plugins/amoeba/platforms/cuda/src/kernels/pmeMultipoleElectrostatics.cu
View file @ 39e640c0
...@@ -176,11 +176,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -176,11 +176,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
// C-D and C-Uind terms (m=0) // C-D and C-Uind terms (m=0)
ePermCoef = rInvVec[2]*(mScale + bVec[2]); ePermCoef = rInvVec[2]*(mScale + bVec[2]);
eUIndCoef = rInvVec[2]*(dScale*thole_c + bVec[2]); eUIndCoef = rInvVec[2]*(pScale*thole_c + bVec[2]);
eUInpCoef = rInvVec[2]*(pScale*thole_c + bVec[2]); eUInpCoef = rInvVec[2]*(dScale*thole_c + bVec[2]);
dPermCoef = -rInvVec[3]*(mScale + bVec[2] + alphaRVec[3]*X); dPermCoef = -rInvVec[3]*(mScale + bVec[2] + alphaRVec[3]*X);
dUIndCoef = -2*rInvVec[3]*(dScale*dthole_c + bVec[2] + alphaRVec[3]*X); dUIndCoef = -2*rInvVec[3]*(pScale*dthole_c + bVec[2] + alphaRVec[3]*X);
dUInpCoef = -2*rInvVec[3]*(pScale*dthole_c + bVec[2] + alphaRVec[3]*X); dUInpCoef = -2*rInvVec[3]*(dScale*dthole_c + bVec[2] + alphaRVec[3]*X);
Vij[0] += -(ePermCoef*rotatedDipole2.x + eUIndCoef*qiUindJ.x + eUInpCoef*qiUinpJ.x); Vij[0] += -(ePermCoef*rotatedDipole2.x + eUIndCoef*qiUindJ.x + eUInpCoef*qiUinpJ.x);
Vji[1] = -(ePermCoef*atom1.q); Vji[1] = -(ePermCoef*atom1.q);
VijR[0] += -(dPermCoef*rotatedDipole2.x + dUIndCoef*qiUindJ.x + dUInpCoef*qiUinpJ.x); VijR[0] += -(dPermCoef*rotatedDipole2.x + dUIndCoef*qiUindJ.x + dUInpCoef*qiUinpJ.x);
...@@ -198,11 +198,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -198,11 +198,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
// D-D and D-Uind terms (m=0) // D-D and D-Uind terms (m=0)
const real twoThirds = (real) 2/3; const real twoThirds = (real) 2/3;
ePermCoef = -twoThirds*rInvVec[3]*(3*(mScale + bVec[3]) + alphaRVec[3]*X); ePermCoef = -twoThirds*rInvVec[3]*(3*(mScale + bVec[3]) + alphaRVec[3]*X);
eUIndCoef = -twoThirds*rInvVec[3]*(3*(dScale*thole_d0 + bVec[3]) + alphaRVec[3]*X); eUIndCoef = -twoThirds*rInvVec[3]*(3*(pScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
eUInpCoef = -twoThirds*rInvVec[3]*(3*(pScale*thole_d0 + bVec[3]) + alphaRVec[3]*X); eUInpCoef = -twoThirds*rInvVec[3]*(3*(dScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
dPermCoef = rInvVec[4]*(3*(mScale + bVec[3]) + 2*alphaRVec[5]*X); dPermCoef = rInvVec[4]*(3*(mScale + bVec[3]) + 2*alphaRVec[5]*X);
dUIndCoef = rInvVec[4]*(6*(dScale*dthole_d0 + bVec[3]) + 4*alphaRVec[5]*X); dUIndCoef = rInvVec[4]*(6*(pScale*dthole_d0 + bVec[3]) + 4*alphaRVec[5]*X);
dUInpCoef = rInvVec[4]*(6*(pScale*dthole_d0 + bVec[3]) + 4*alphaRVec[5]*X); dUInpCoef = rInvVec[4]*(6*(dScale*dthole_d0 + bVec[3]) + 4*alphaRVec[5]*X);
Vij[1] += ePermCoef*rotatedDipole2.x + eUIndCoef*qiUindJ.x + eUInpCoef*qiUinpJ.x; Vij[1] += ePermCoef*rotatedDipole2.x + eUIndCoef*qiUindJ.x + eUInpCoef*qiUinpJ.x;
Vji[1] += ePermCoef*rotatedDipole1.x + eUIndCoef*qiUindI.x + eUInpCoef*qiUinpI.x; Vji[1] += ePermCoef*rotatedDipole1.x + eUIndCoef*qiUindI.x + eUInpCoef*qiUinpI.x;
VijR[1] += dPermCoef*rotatedDipole2.x + dUIndCoef*qiUindJ.x + dUInpCoef*qiUinpJ.x; VijR[1] += dPermCoef*rotatedDipole2.x + dUIndCoef*qiUindJ.x + dUInpCoef*qiUinpJ.x;
...@@ -213,11 +213,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -213,11 +213,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
Vjid[0] += eUIndCoef*rotatedDipole1.x; Vjid[0] += eUIndCoef*rotatedDipole1.x;
// D-D and D-Uind terms (m=1) // D-D and D-Uind terms (m=1)
ePermCoef = rInvVec[3]*(mScale + bVec[3] - twoThirds*alphaRVec[3]*X); ePermCoef = rInvVec[3]*(mScale + bVec[3] - twoThirds*alphaRVec[3]*X);
eUIndCoef = rInvVec[3]*(dScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X); eUIndCoef = rInvVec[3]*(pScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
eUInpCoef = rInvVec[3]*(pScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X); eUInpCoef = rInvVec[3]*(dScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
dPermCoef = -1.5f*rInvVec[4]*(mScale + bVec[3]); dPermCoef = -1.5f*rInvVec[4]*(mScale + bVec[3]);
dUIndCoef = -3*rInvVec[4]*(dScale*dthole_d1 + bVec[3]); dUIndCoef = -3*rInvVec[4]*(pScale*dthole_d1 + bVec[3]);
dUInpCoef = -3*rInvVec[4]*(pScale*dthole_d1 + bVec[3]); dUInpCoef = -3*rInvVec[4]*(dScale*dthole_d1 + bVec[3]);
Vij[2] = ePermCoef*rotatedDipole2.y + eUIndCoef*qiUindJ.y + eUInpCoef*qiUinpJ.y; Vij[2] = ePermCoef*rotatedDipole2.y + eUIndCoef*qiUindJ.y + eUInpCoef*qiUinpJ.y;
Vji[2] = ePermCoef*rotatedDipole1.y + eUIndCoef*qiUindI.y + eUInpCoef*qiUinpI.y; Vji[2] = ePermCoef*rotatedDipole1.y + eUIndCoef*qiUindI.y + eUInpCoef*qiUinpI.y;
VijR[2] = dPermCoef*rotatedDipole2.y + dUIndCoef*qiUindJ.y + dUInpCoef*qiUinpJ.y; VijR[2] = dPermCoef*rotatedDipole2.y + dUIndCoef*qiUindJ.y + dUInpCoef*qiUinpJ.y;
...@@ -251,11 +251,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -251,11 +251,11 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
// D-Q and Uind-Q terms (m=0) // D-Q and Uind-Q terms (m=0)
const real fourThirds = (real) 4/3; const real fourThirds = (real) 4/3;
ePermCoef = rInvVec[4]*(3*(mScale + bVec[3]) + fourThirds*alphaRVec[5]*X); ePermCoef = rInvVec[4]*(3*(mScale + bVec[3]) + fourThirds*alphaRVec[5]*X);
eUIndCoef = rInvVec[4]*(3*(dScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X); eUIndCoef = rInvVec[4]*(3*(pScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X);
eUInpCoef = rInvVec[4]*(3*(pScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X); eUInpCoef = rInvVec[4]*(3*(dScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X);
dPermCoef = -fourThirds*rInvVec[5]*(4.5f*(mScale + bVec[3]) + (1 + alphaRVec[2])*alphaRVec[5]*X); dPermCoef = -fourThirds*rInvVec[5]*(4.5f*(mScale + bVec[3]) + (1 + alphaRVec[2])*alphaRVec[5]*X);
dUIndCoef = -fourThirds*rInvVec[5]*(9*(dScale*dthole_q0 + bVec[3]) + 2*(1 + alphaRVec[2])*alphaRVec[5]*X); dUIndCoef = -fourThirds*rInvVec[5]*(9*(pScale*dthole_q0 + bVec[3]) + 2*(1 + alphaRVec[2])*alphaRVec[5]*X);
dUInpCoef = -fourThirds*rInvVec[5]*(9*(pScale*dthole_q0 + bVec[3]) + 2*(1 + alphaRVec[2])*alphaRVec[5]*X); dUInpCoef = -fourThirds*rInvVec[5]*(9*(dScale*dthole_q0 + bVec[3]) + 2*(1 + alphaRVec[2])*alphaRVec[5]*X);
Vij[1] += ePermCoef*rotatedQuadrupole2[0]; Vij[1] += ePermCoef*rotatedQuadrupole2[0];
Vji[4] += ePermCoef*rotatedDipole1.x + eUIndCoef*qiUindI.x + eUInpCoef*qiUinpI.x; Vji[4] += ePermCoef*rotatedDipole1.x + eUIndCoef*qiUindI.x + eUInpCoef*qiUinpI.x;
VijR[1] += dPermCoef*rotatedQuadrupole2[0]; VijR[1] += dPermCoef*rotatedQuadrupole2[0];
...@@ -273,12 +273,12 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -273,12 +273,12 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
// D-Q and Uind-Q terms (m=1) // D-Q and Uind-Q terms (m=1)
const real sqrtThree = SQRT((real) 3); const real sqrtThree = SQRT((real) 3);
ePermCoef = -sqrtThree*rInvVec[4]*(mScale + bVec[3]); ePermCoef = -sqrtThree*rInvVec[4]*(mScale + bVec[3]);
eUIndCoef = -sqrtThree*rInvVec[4]*(dScale*thole_q1 + bVec[3]); eUIndCoef = -sqrtThree*rInvVec[4]*(pScale*thole_q1 + bVec[3]);
eUInpCoef = -sqrtThree*rInvVec[4]*(pScale*thole_q1 + bVec[3]); eUInpCoef = -sqrtThree*rInvVec[4]*(dScale*thole_q1 + bVec[3]);
const real fourSqrtOneThird = 4/sqrt((real) 3); const real fourSqrtOneThird = 4/sqrt((real) 3);
dPermCoef = fourSqrtOneThird*rInvVec[5]*(1.5f*(mScale + bVec[3]) + 0.5f*alphaRVec[5]*X); dPermCoef = fourSqrtOneThird*rInvVec[5]*(1.5f*(mScale + bVec[3]) + 0.5f*alphaRVec[5]*X);
dUIndCoef = fourSqrtOneThird*rInvVec[5]*(3*(dScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X); dUIndCoef = fourSqrtOneThird*rInvVec[5]*(3*(pScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X);
dUInpCoef = fourSqrtOneThird*rInvVec[5]*(3*(pScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X); dUInpCoef = fourSqrtOneThird*rInvVec[5]*(3*(dScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X);
Vij[2] += ePermCoef*rotatedQuadrupole2[1]; Vij[2] += ePermCoef*rotatedQuadrupole2[1];
Vji[5] = ePermCoef*rotatedDipole1.y + eUIndCoef*qiUindI.y + eUInpCoef*qiUinpI.y; Vji[5] = ePermCoef*rotatedDipole1.y + eUIndCoef*qiUindI.y + eUInpCoef*qiUinpI.y;
VijR[2] += dPermCoef*rotatedQuadrupole2[1]; VijR[2] += dPermCoef*rotatedQuadrupole2[1];
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 39e640c0
...@@ -1233,8 +1233,8 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1233,8 +1233,8 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
rInvVec[i] = rInvVec[i-1] * rInv; rInvVec[i] = rInvVec[i-1] * rInv;
RealOpenMM mScale = scalingFactors[M_SCALE]; RealOpenMM mScale = scalingFactors[M_SCALE];
RealOpenMM pScale = scalingFactors[D_SCALE]; RealOpenMM dScale = scalingFactors[D_SCALE];
RealOpenMM dScale = scalingFactors[P_SCALE]; RealOpenMM pScale = scalingFactors[P_SCALE];
RealOpenMM uScale = scalingFactors[U_SCALE]; RealOpenMM uScale = scalingFactors[U_SCALE];
RealOpenMM dmp = particleI.dampingFactor*particleK.dampingFactor; RealOpenMM dmp = particleI.dampingFactor*particleK.dampingFactor;
...@@ -1274,11 +1274,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1274,11 +1274,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
// C-D and C-Uind terms (m=0) // C-D and C-Uind terms (m=0)
ePermCoef = rInvVec[2]*mScale; ePermCoef = rInvVec[2]*mScale;
eUIndCoef = rInvVec[2]*dScale*thole_c; eUIndCoef = rInvVec[2]*pScale*thole_c;
eUInpCoef = rInvVec[2]*pScale*thole_c; eUInpCoef = rInvVec[2]*dScale*thole_c;
dPermCoef = -rInvVec[3]*mScale; dPermCoef = -rInvVec[3]*mScale;
dUIndCoef = -2.0*rInvVec[3]*dScale*dthole_c; dUIndCoef = -2.0*rInvVec[3]*pScale*dthole_c;
dUInpCoef = -2.0*rInvVec[3]*pScale*dthole_c; dUInpCoef = -2.0*rInvVec[3]*dScale*dthole_c;
Vij[0] += -(ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]); Vij[0] += -(ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]);
Vji[1] = -(ePermCoef*qiQI[0]); Vji[1] = -(ePermCoef*qiQI[0]);
VijR[0] += -(dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]); VijR[0] += -(dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]);
...@@ -1295,11 +1295,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1295,11 +1295,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
// D-D and D-Uind terms (m=0) // D-D and D-Uind terms (m=0)
ePermCoef = -2.0*rInvVec[3]*mScale; ePermCoef = -2.0*rInvVec[3]*mScale;
eUIndCoef = -2.0*rInvVec[3]*dScale*thole_d0; eUIndCoef = -2.0*rInvVec[3]*pScale*thole_d0;
eUInpCoef = -2.0*rInvVec[3]*pScale*thole_d0; eUInpCoef = -2.0*rInvVec[3]*dScale*thole_d0;
dPermCoef = 3.0*rInvVec[4]*mScale; dPermCoef = 3.0*rInvVec[4]*mScale;
dUIndCoef = 6.0*rInvVec[4]*dScale*dthole_d0; dUIndCoef = 6.0*rInvVec[4]*pScale*dthole_d0;
dUInpCoef = 6.0*rInvVec[4]*pScale*dthole_d0; dUInpCoef = 6.0*rInvVec[4]*dScale*dthole_d0;
Vij[1] += ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]; Vij[1] += ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0];
Vji[1] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0]; Vji[1] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0];
VijR[1] += dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]; VijR[1] += dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0];
...@@ -1310,11 +1310,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1310,11 +1310,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
Vjid[0] += eUIndCoef*qiQI[1]; Vjid[0] += eUIndCoef*qiQI[1];
// D-D and D-Uind terms (m=1) // D-D and D-Uind terms (m=1)
ePermCoef = rInvVec[3]*mScale; ePermCoef = rInvVec[3]*mScale;
eUIndCoef = rInvVec[3]*dScale*thole_d1; eUIndCoef = rInvVec[3]*pScale*thole_d1;
eUInpCoef = rInvVec[3]*pScale*thole_d1; eUInpCoef = rInvVec[3]*dScale*thole_d1;
dPermCoef = -1.5*rInvVec[4]*mScale; dPermCoef = -1.5*rInvVec[4]*mScale;
dUIndCoef = -3.0*rInvVec[4]*dScale*dthole_d1; dUIndCoef = -3.0*rInvVec[4]*pScale*dthole_d1;
dUInpCoef = -3.0*rInvVec[4]*pScale*dthole_d1; dUInpCoef = -3.0*rInvVec[4]*dScale*dthole_d1;
Vij[2] = ePermCoef*qiQJ[2] + eUIndCoef*qiUindJ[1] + eUInpCoef*qiUinpJ[1]; Vij[2] = ePermCoef*qiQJ[2] + eUIndCoef*qiUindJ[1] + eUInpCoef*qiUinpJ[1];
Vji[2] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1]; Vji[2] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1];
VijR[2] = dPermCoef*qiQJ[2] + dUIndCoef*qiUindJ[1] + dUInpCoef*qiUinpJ[1]; VijR[2] = dPermCoef*qiQJ[2] + dUIndCoef*qiUindJ[1] + dUInpCoef*qiUinpJ[1];
...@@ -1347,11 +1347,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1347,11 +1347,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
// D-Q and Uind-Q terms (m=0) // D-Q and Uind-Q terms (m=0)
ePermCoef = rInvVec[4]*3.0*mScale; ePermCoef = rInvVec[4]*3.0*mScale;
eUIndCoef = rInvVec[4]*3.0*dScale*thole_q0; eUIndCoef = rInvVec[4]*3.0*pScale*thole_q0;
eUInpCoef = rInvVec[4]*3.0*pScale*thole_q0; eUInpCoef = rInvVec[4]*3.0*dScale*thole_q0;
dPermCoef = -6.0*rInvVec[5]*mScale; dPermCoef = -6.0*rInvVec[5]*mScale;
dUIndCoef = -12.0*rInvVec[5]*dScale*dthole_q0; dUIndCoef = -12.0*rInvVec[5]*pScale*dthole_q0;
dUInpCoef = -12.0*rInvVec[5]*pScale*dthole_q0; dUInpCoef = -12.0*rInvVec[5]*dScale*dthole_q0;
Vij[1] += ePermCoef*qiQJ[4]; Vij[1] += ePermCoef*qiQJ[4];
Vji[4] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0]; Vji[4] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0];
VijR[1] += dPermCoef*qiQJ[4]; VijR[1] += dPermCoef*qiQJ[4];
...@@ -1368,11 +1368,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu ...@@ -1368,11 +1368,11 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
// D-Q and Uind-Q terms (m=1) // D-Q and Uind-Q terms (m=1)
ePermCoef = -sqrtThree*rInvVec[4]*mScale; ePermCoef = -sqrtThree*rInvVec[4]*mScale;
eUIndCoef = -sqrtThree*rInvVec[4]*dScale*thole_q1; eUIndCoef = -sqrtThree*rInvVec[4]*pScale*thole_q1;
eUInpCoef = -sqrtThree*rInvVec[4]*pScale*thole_q1; eUInpCoef = -sqrtThree*rInvVec[4]*dScale*thole_q1;
dPermCoef = 2.0*sqrtThree*rInvVec[5]*mScale; dPermCoef = 2.0*sqrtThree*rInvVec[5]*mScale;
dUIndCoef = 4.0*sqrtThree*rInvVec[5]*dScale*dthole_q1; dUIndCoef = 4.0*sqrtThree*rInvVec[5]*pScale*dthole_q1;
dUInpCoef = 4.0*sqrtThree*rInvVec[5]*pScale*dthole_q1; dUInpCoef = 4.0*sqrtThree*rInvVec[5]*dScale*dthole_q1;
Vij[2] += ePermCoef*qiQJ[5]; Vij[2] += ePermCoef*qiQJ[5];
Vji[5] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1]; Vji[5] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1];
VijR[2] += dPermCoef*qiQJ[5]; VijR[2] += dPermCoef*qiQJ[5];
...@@ -6357,8 +6357,8 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6357,8 +6357,8 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
RealOpenMM erfAlphaR = erf(alphaRVec[1]); RealOpenMM erfAlphaR = erf(alphaRVec[1]);
RealOpenMM X = 2.0*EXP(-alphaRVec[2])/SQRT_PI; RealOpenMM X = 2.0*EXP(-alphaRVec[2])/SQRT_PI;
RealOpenMM mScale = scalingFactors[M_SCALE]; RealOpenMM mScale = scalingFactors[M_SCALE];
RealOpenMM pScale = scalingFactors[D_SCALE]; RealOpenMM dScale = scalingFactors[D_SCALE];
RealOpenMM dScale = scalingFactors[P_SCALE]; RealOpenMM pScale = scalingFactors[P_SCALE];
RealOpenMM uScale = scalingFactors[U_SCALE]; RealOpenMM uScale = scalingFactors[U_SCALE];
int doubleFactorial = 1, facCount = 1; int doubleFactorial = 1, facCount = 1;
...@@ -6408,11 +6408,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6408,11 +6408,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
// C-D and C-Uind terms (m=0) // C-D and C-Uind terms (m=0)
ePermCoef = rInvVec[2]*(mScale + bVec[2]); ePermCoef = rInvVec[2]*(mScale + bVec[2]);
eUIndCoef = rInvVec[2]*(dScale*thole_c + bVec[2]); eUIndCoef = rInvVec[2]*(pScale*thole_c + bVec[2]);
eUInpCoef = rInvVec[2]*(pScale*thole_c + bVec[2]); eUInpCoef = rInvVec[2]*(dScale*thole_c + bVec[2]);
dPermCoef = -rInvVec[3]*(mScale + bVec[2] + alphaRVec[3]*X); dPermCoef = -rInvVec[3]*(mScale + bVec[2] + alphaRVec[3]*X);
dUIndCoef = -2.0*rInvVec[3]*(dScale*dthole_c + bVec[2] + alphaRVec[3]*X); dUIndCoef = -2.0*rInvVec[3]*(pScale*dthole_c + bVec[2] + alphaRVec[3]*X);
dUInpCoef = -2.0*rInvVec[3]*(pScale*dthole_c + bVec[2] + alphaRVec[3]*X); dUInpCoef = -2.0*rInvVec[3]*(dScale*dthole_c + bVec[2] + alphaRVec[3]*X);
Vij[0] += -(ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]); Vij[0] += -(ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]);
Vji[1] = -(ePermCoef*qiQI[0]); Vji[1] = -(ePermCoef*qiQI[0]);
VijR[0] += -(dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]); VijR[0] += -(dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]);
...@@ -6429,11 +6429,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6429,11 +6429,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
// D-D and D-Uind terms (m=0) // D-D and D-Uind terms (m=0)
ePermCoef = -twoThirds*rInvVec[3]*(3.0*(mScale + bVec[3]) + alphaRVec[3]*X); ePermCoef = -twoThirds*rInvVec[3]*(3.0*(mScale + bVec[3]) + alphaRVec[3]*X);
eUIndCoef = -twoThirds*rInvVec[3]*(3.0*(dScale*thole_d0 + bVec[3]) + alphaRVec[3]*X); eUIndCoef = -twoThirds*rInvVec[3]*(3.0*(pScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
eUInpCoef = -twoThirds*rInvVec[3]*(3.0*(pScale*thole_d0 + bVec[3]) + alphaRVec[3]*X); eUInpCoef = -twoThirds*rInvVec[3]*(3.0*(dScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
dPermCoef = rInvVec[4]*(3.0*(mScale + bVec[3]) + 2.*alphaRVec[5]*X); dPermCoef = rInvVec[4]*(3.0*(mScale + bVec[3]) + 2.*alphaRVec[5]*X);
dUIndCoef = rInvVec[4]*(6.0*(dScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X); dUIndCoef = rInvVec[4]*(6.0*(pScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X);
dUInpCoef = rInvVec[4]*(6.0*(pScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X); dUInpCoef = rInvVec[4]*(6.0*(dScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X);
Vij[1] += ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0]; Vij[1] += ePermCoef*qiQJ[1] + eUIndCoef*qiUindJ[0] + eUInpCoef*qiUinpJ[0];
Vji[1] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0]; Vji[1] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0];
VijR[1] += dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0]; VijR[1] += dPermCoef*qiQJ[1] + dUIndCoef*qiUindJ[0] + dUInpCoef*qiUinpJ[0];
...@@ -6444,11 +6444,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6444,11 +6444,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
Vjid[0] += eUIndCoef*qiQI[1]; Vjid[0] += eUIndCoef*qiQI[1];
// D-D and D-Uind terms (m=1) // D-D and D-Uind terms (m=1)
ePermCoef = rInvVec[3]*(mScale + bVec[3] - twoThirds*alphaRVec[3]*X); ePermCoef = rInvVec[3]*(mScale + bVec[3] - twoThirds*alphaRVec[3]*X);
eUIndCoef = rInvVec[3]*(dScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X); eUIndCoef = rInvVec[3]*(pScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
eUInpCoef = rInvVec[3]*(pScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X); eUInpCoef = rInvVec[3]*(dScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
dPermCoef = -1.5*rInvVec[4]*(mScale + bVec[3]); dPermCoef = -1.5*rInvVec[4]*(mScale + bVec[3]);
dUIndCoef = -3.0*rInvVec[4]*(dScale*dthole_d1 + bVec[3]); dUIndCoef = -3.0*rInvVec[4]*(pScale*dthole_d1 + bVec[3]);
dUInpCoef = -3.0*rInvVec[4]*(pScale*dthole_d1 + bVec[3]); dUInpCoef = -3.0*rInvVec[4]*(dScale*dthole_d1 + bVec[3]);
Vij[2] = ePermCoef*qiQJ[2] + eUIndCoef*qiUindJ[1] + eUInpCoef*qiUinpJ[1]; Vij[2] = ePermCoef*qiQJ[2] + eUIndCoef*qiUindJ[1] + eUInpCoef*qiUinpJ[1];
Vji[2] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1]; Vji[2] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1];
VijR[2] = dPermCoef*qiQJ[2] + dUIndCoef*qiUindJ[1] + dUInpCoef*qiUinpJ[1]; VijR[2] = dPermCoef*qiQJ[2] + dUIndCoef*qiUindJ[1] + dUInpCoef*qiUinpJ[1];
...@@ -6481,11 +6481,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6481,11 +6481,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
// D-Q and Uind-Q terms (m=0) // D-Q and Uind-Q terms (m=0)
ePermCoef = rInvVec[4]*(3.0*(mScale + bVec[3]) + fourThirds*alphaRVec[5]*X); ePermCoef = rInvVec[4]*(3.0*(mScale + bVec[3]) + fourThirds*alphaRVec[5]*X);
eUIndCoef = rInvVec[4]*(3.0*(dScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X); eUIndCoef = rInvVec[4]*(3.0*(pScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X);
eUInpCoef = rInvVec[4]*(3.0*(pScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X); eUInpCoef = rInvVec[4]*(3.0*(dScale*thole_q0 + bVec[3]) + fourThirds*alphaRVec[5]*X);
dPermCoef = -fourThirds*rInvVec[5]*(4.5*(mScale + bVec[3]) + (1.0 + alphaRVec[2])*alphaRVec[5]*X); dPermCoef = -fourThirds*rInvVec[5]*(4.5*(mScale + bVec[3]) + (1.0 + alphaRVec[2])*alphaRVec[5]*X);
dUIndCoef = -fourThirds*rInvVec[5]*(9.0*(dScale*dthole_q0 + bVec[3]) + 2.0*(1.0 + alphaRVec[2])*alphaRVec[5]*X); dUIndCoef = -fourThirds*rInvVec[5]*(9.0*(pScale*dthole_q0 + bVec[3]) + 2.0*(1.0 + alphaRVec[2])*alphaRVec[5]*X);
dUInpCoef = -fourThirds*rInvVec[5]*(9.0*(pScale*dthole_q0 + bVec[3]) + 2.0*(1.0 + alphaRVec[2])*alphaRVec[5]*X); dUInpCoef = -fourThirds*rInvVec[5]*(9.0*(dScale*dthole_q0 + bVec[3]) + 2.0*(1.0 + alphaRVec[2])*alphaRVec[5]*X);
Vij[1] += ePermCoef*qiQJ[4]; Vij[1] += ePermCoef*qiQJ[4];
Vji[4] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0]; Vji[4] += ePermCoef*qiQI[1] + eUIndCoef*qiUindI[0] + eUInpCoef*qiUinpI[0];
VijR[1] += dPermCoef*qiQJ[4]; VijR[1] += dPermCoef*qiQJ[4];
...@@ -6502,11 +6502,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair ...@@ -6502,11 +6502,11 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
// D-Q and Uind-Q terms (m=1) // D-Q and Uind-Q terms (m=1)
ePermCoef = -sqrtThree*rInvVec[4]*(mScale + bVec[3]); ePermCoef = -sqrtThree*rInvVec[4]*(mScale + bVec[3]);
eUIndCoef = -sqrtThree*rInvVec[4]*(dScale*thole_q1 + bVec[3]); eUIndCoef = -sqrtThree*rInvVec[4]*(pScale*thole_q1 + bVec[3]);
eUInpCoef = -sqrtThree*rInvVec[4]*(pScale*thole_q1 + bVec[3]); eUInpCoef = -sqrtThree*rInvVec[4]*(dScale*thole_q1 + bVec[3]);
dPermCoef = fourSqrtOneThird*rInvVec[5]*(1.5*(mScale + bVec[3]) + 0.5*alphaRVec[5]*X); dPermCoef = fourSqrtOneThird*rInvVec[5]*(1.5*(mScale + bVec[3]) + 0.5*alphaRVec[5]*X);
dUIndCoef = fourSqrtOneThird*rInvVec[5]*(3.0*(dScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X); dUIndCoef = fourSqrtOneThird*rInvVec[5]*(3.0*(pScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X);
dUInpCoef = fourSqrtOneThird*rInvVec[5]*(3.0*(pScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X); dUInpCoef = fourSqrtOneThird*rInvVec[5]*(3.0*(dScale*dthole_q1 + bVec[3]) + alphaRVec[5]*X);
Vij[2] += ePermCoef*qiQJ[5]; Vij[2] += ePermCoef*qiQJ[5];
Vji[5] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1]; Vji[5] = ePermCoef*qiQI[2] + eUIndCoef*qiUindI[1] + eUInpCoef*qiUinpI[1];
VijR[2] += dPermCoef*qiQJ[5]; VijR[2] += dPermCoef*qiQJ[5];
......
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