forked from lijiext/lammps
whitespace cleanup in USER-DPD
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39a22039e9
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adc98e07df
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@ -687,7 +687,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai)
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double maxit = 100;
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double temp;
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double delta = 0.001;
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// Store the current thetai in t1
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t1 = MAX(thetai,tb->lo);
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t1 = MIN(t1,tb->hi);
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@ -731,7 +731,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai)
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if(it==maxit){
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char str[256];
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sprintf(str,"Maxit exceeded in secant solver: id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf\n",id,ui,thetai,t1,t2,f1,f2);
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if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2))
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if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2))
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error->one(FLERR,"NaN detected in secant solver.");
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error->one(FLERR,str);
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}
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@ -231,7 +231,7 @@ FixRX::~FixRX()
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memory->destroy( sparseKinetics_inu );
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memory->destroy( sparseKinetics_isIntegralReaction );
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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@ -1720,7 +1720,7 @@ void FixRX::computeLocalTemperature()
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// Lucy's Weight Function
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if(wtFlag==LUCY){
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wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);
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wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);
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dpdThetaLocal[i] += wij/dpdTheta[j];
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if (newton_pair || j < nlocal)
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dpdThetaLocal[j] += wij/dpdTheta[i];
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@ -451,7 +451,7 @@ void PairExp6rx::compute(int eflag, int vflag)
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//
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// Apply Mixing Rule to get the overall force for the CG pair
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//
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12;
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12;
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else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21;
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f[i][0] += delx*fpair;
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@ -588,7 +588,7 @@ void PairExp6rx::coeff(int narg, char **arg)
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{
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// Set isite1 and isite2 parameters based on site1 and site2 strings.
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if (strcmp(site1,"1fluid") == 0)
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isite1 = oneFluidApproxParameter;
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else
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@ -602,7 +602,7 @@ void PairExp6rx::coeff(int narg, char **arg)
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else
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isite1 = isp;
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}
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if (strcmp(site2,"1fluid") == 0)
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isite2 = oneFluidApproxParameter;
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else
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@ -616,7 +616,7 @@ void PairExp6rx::coeff(int narg, char **arg)
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else
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isite2 = isp;
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}
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// Set the interaction potential type to the enumerated type.
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for (int iparam = 0; iparam < nparams; ++iparam)
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{
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@ -234,7 +234,7 @@ void PairMultiLucyRX::compute(int eflag, int vflag)
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} else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx");
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair;
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair;
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else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair;
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fx_i += delx*fpair;
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@ -935,7 +935,7 @@ void PairMultiLucyRX::getParams(int id, double &fractionOld1, double &fractionOl
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nTotal = 0.0;
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nTotalOld = 0.0;
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for (int ispecies = 0; ispecies < nspecies; ispecies++){
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nTotal += atom->dvector[ispecies][id];
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nTotal += atom->dvector[ispecies][id];
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nTotalOld += atom->dvector[ispecies+nspecies][id];
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}
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@ -186,7 +186,7 @@ void PairTableRX::compute(int eflag, int vflag)
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value = tb->f[itable] + fraction*tb->df[itable];
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fpair = factor_lj * value;
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}
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair;
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if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair;
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else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair;
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fx_i += delx*fpair;
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@ -1102,7 +1102,7 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq,
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fforce = factor_lj * value;
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}
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if (isite1 == isite2) fforce = sqrt(fraction1_i*fraction2_j)*fforce;
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if (isite1 == isite2) fforce = sqrt(fraction1_i*fraction2_j)*fforce;
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else fforce = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*fforce;
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if (tabstyle == LOOKUP)
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@ -1146,17 +1146,17 @@ void PairTableRX::getParams(int id, double &fractionOld1, double &fractionOld2,
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double nTotal = 0.0;
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double nTotalOld = 0.0;
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for (int ispecies = 0; ispecies < nspecies; ++ispecies){
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nTotal += atom->dvector[ispecies][id];
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nTotal += atom->dvector[ispecies][id];
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nTotalOld += atom->dvector[ispecies+nspecies][id];
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}
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if(nTotal < 1e-8 || nTotalOld < 1e-8)
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error->all(FLERR,"The number of molecules in CG particle is less than 1e-8.");
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if (isOneFluid(isite1) == false){
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if (isOneFluid(isite1) == false){
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fractionOld1 = atom->dvector[isite1+nspecies][id]/nTotalOld;
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fraction1 = atom->dvector[isite1][id]/nTotal;
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}
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if (isOneFluid(isite2) == false){
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if (isOneFluid(isite2) == false){
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fractionOld2 = atom->dvector[isite2+nspecies][id]/nTotalOld;
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fraction2 = atom->dvector[isite2][id]/nTotal;
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}
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