--- trunk/src/nonbonded/Morse.cpp 2014/09/02 18:31:44 2017 +++ trunk/src/nonbonded/Morse.cpp 2014/10/31 18:40:40 2031 @@ -139,7 +139,9 @@ namespace OpenMD { void Morse::calcForce(InteractionData &idat) { if (!initialized_) initialize(); - + + //cerr << "In Morse::calcForce\n"; + MorseInteractionData &mixer = MixingMap[Mtids[idat.atid1]][Mtids[idat.atid2]]; RealType myPot = 0.0; @@ -171,7 +173,7 @@ namespace OpenMD { switch(variant) { case mtShifted : { - + //cerr << "Morse Type Shifted\n"; myPot = De * (expfnc2 - 2.0 * expfnc); myDeriv = 2.0 * De * beta * (expfnc - expfnc2); @@ -190,18 +192,22 @@ namespace OpenMD { break; } case mtRepulsive : { - + //cerr << "Morse Type Repulsive\n"; myPot = De * expfnc2; myDeriv = -2.0 * De * beta * expfnc2; if (idat.shiftedPot) { + //cerr << "shifted potentional\n"; myPotC = De * expfnc2C; myDerivC = 0.0; } else if (idat.shiftedForce) { + //cerr << "shifted force\n"; myPotC = De * expfnc2C; + //cerr << "myPotC initial: " << myPotC << "\n"; myDerivC = -2.0 * De * beta * expfnc2C; myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut)); } else { + //cerr << "nothing\n"; myPotC = 0.0; myDerivC = 0.0; } @@ -209,6 +215,7 @@ namespace OpenMD { break; } case mtUnknown: { + //cerr << "Morse Type Unknown\n"; // don't know what to do so don't do anything break; } @@ -222,8 +229,19 @@ namespace OpenMD { (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; + //cerr << "Before force assigned: " << *(idat.f1) << "\n"; *(idat.f1) = *(idat.d) * dudr / *(idat.rij); - + + /* + cerr << "myPot: " << myPot << "\n"; + cerr << "myDeriv: " << myDeriv << "\n"; + cerr << "myPotC: " << myPotC << "\n"; + cerr << "myDerivC: " << myDerivC << "\n"; + cerr << "idat.rij: " << *(idat.rij) << "\n"; + cerr << "idat.d: " << *(idat.d) << "\n"; + cerr << "dudr: " << dudr << "\n"; + cerr << "After force: " << *(idat.f1) << "\n\n"; + */ return; }