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USER-DPD: whitespace and indentation fixes

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This commit is contained in:
Tim Mattox
2016-10-06 16:01:32 -04:00
parent 9789f047d7
commit 9507a786f0
3 changed files with 270 additions and 267 deletions
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3
src/USER-DPD/pair_dpd_fdt.cpp
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@ -182,7 +182,8 @@ void PairDPDfdt::compute(int eflag, int vflag)
wr = 1.0 - r/cut[itype][jtype]; wr = 1.0 - r/cut[itype][jtype];
wd = wr*wr; wd = wr*wr;
randnum = random->gaussian(); randnum = random->gaussian();
gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]/(2.0*force->boltz*temperature); gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
/ (2.0*force->boltz*temperature);
// conservative force = a0 * wd // conservative force = a0 * wd
// drag force = -gamma * wd^2 * (delx dot delv) / r // drag force = -gamma * wd^2 * (delx dot delv) / r

22
src/USER-DPD/pair_dpd_fdt_energy.cpp
View File

@ -172,8 +172,8 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
memory->create(duCond,nlocal+nghost,"pair:duCond"); memory->create(duCond,nlocal+nghost,"pair:duCond");
memory->create(duMech,nlocal+nghost,"pair:duMech"); memory->create(duMech,nlocal+nghost,"pair:duMech");
for (int ii = 0; ii < nlocal+nghost; ii++) { for (int ii = 0; ii < nlocal+nghost; ii++) {
duCond[ii] = double(0.0); duCond[ii] = 0.0;
duMech[ii] = double(0.0); duMech[ii] = 0.0;
} }
// loop over neighbors of my atoms // loop over neighbors of my atoms
@ -214,10 +214,11 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
randnum = random->gaussian(); randnum = random->gaussian();
// Compute the current temperature // Compute the current temperature
theta_ij = double(0.5)*(double(1.0)/dpdTheta[i] + double(1.0)/dpdTheta[j]); theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]);
theta_ij = double(1.0)/theta_ij; theta_ij = 1.0/theta_ij;
gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]/(2.0*force->boltz*theta_ij); gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
/ (2.0*force->boltz*theta_ij);
// conservative force = a0 * wr // conservative force = a0 * wr
// drag force = -gamma * wr^2 * (delx dot delv) / r // drag force = -gamma * wr^2 * (delx dot delv) / r
@ -244,16 +245,17 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
mass_i = mass[itype]; mass_i = mass[itype];
mass_j = mass[jtype]; mass_j = mass[jtype];
} }
massinv_i = double(1.0) / mass_i; massinv_i = 1.0 / mass_i;
massinv_j = double(1.0) / mass_j; massinv_j = 1.0 / mass_j;
// Compute the mechanical and conductive energy, uMech and uCond // Compute the mechanical and conductive energy, uMech and uCond
mu_ij = massinv_i + massinv_j; mu_ij = massinv_i + massinv_j;
mu_ij *= force->ftm2v; mu_ij *= force->ftm2v;
uTmp = gamma_ij*wd*rinv*rinv*dot*dot - double(0.5)*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; 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 -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt;
uTmp *= double(0.5); uTmp *= 0.5;
duMech[i] += uTmp; duMech[i] += uTmp;
if (newton_pair || j < nlocal) { if (newton_pair || j < nlocal) {
@ -266,7 +268,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
alpha_ij = sqrt(2.0*force->boltz*kappa_ij); alpha_ij = sqrt(2.0*force->boltz*kappa_ij);
randPair = alpha_ij*wr*randnum*dtinvsqrt; randPair = alpha_ij*wr*randnum*dtinvsqrt;
uTmp = kappa_ij*(double(1.0)/dpdTheta[i] - double(1.0)/dpdTheta[j])*wd; uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd;
uTmp += randPair; uTmp += randPair;
duCond[i] += uTmp; duCond[i] += uTmp;