From 2ba424e1a36e46871eda4eec59bcac4bb8772cd3 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 19 Dec 2016 15:11:52 -0500 Subject: [PATCH] USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp --- src/USER-DPD/pair_dpd_fdt_energy.cpp | 78 ++++++++++++++-------------- 1 file changed, 39 insertions(+), 39 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 2041405467..558994d35e 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -206,7 +206,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) if (r < EPSILON) continue; // r can be 0.0 in DPD systems rinv = 1.0/r; wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; + wd = wr*wr; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -214,11 +214,11 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) dot = delx*delvx + dely*delvy + delz*delvz; randnum = random->gaussian(); - // Compute the current temperature - theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); - theta_ij = 1.0/theta_ij; - - gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] / (2.0*force->boltz*theta_ij); // conservative force = a0 * wr @@ -239,44 +239,44 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (rmass) { - mass_i = rmass[i]; - mass_j = rmass[j]; - } else { - mass_i = mass[itype]; - mass_j = mass[jtype]; - } - massinv_i = 1.0 / mass_i; - massinv_j = 1.0 / mass_j; + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; - // Compute the mechanical and conductive energy, uMech and uCond - mu_ij = massinv_i + massinv_j; - mu_ij *= force->ftm2v; + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; - uTmp = gamma_ij*wd*rinv*rinv*dot*dot + uTmp = gamma_ij*wd*rinv*rinv*dot*dot - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; - uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; - uTmp *= 0.5; + uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; - duMech[i] += uTmp; - if (newton_pair || j < nlocal) { - duMech[j] += uTmp; - } - - // Compute uCond - randnum = random->gaussian(); - kappa_ij = kappa[itype][jtype]; - alpha_ij = sqrt(2.0*force->boltz*kappa_ij); - randPair = alpha_ij*wr*randnum*dtinvsqrt; + duMech[i] += uTmp; + if (newton_pair || j < nlocal) { + duMech[j] += uTmp; + } + + // Compute uCond + randnum = random->gaussian(); + kappa_ij = kappa[itype][jtype]; + alpha_ij = sqrt(2.0*force->boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; + + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + duCond[i] += uTmp; + if (newton_pair || j < nlocal) { + duCond[j] -= uTmp; + } - uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; - uTmp += randPair; - - duCond[i] += uTmp; - if (newton_pair || j < nlocal) { - duCond[j] -= uTmp; - } - if (eflag) { // unshifted eng of conservative term: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);