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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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4
src/USER-DPD/fix_dpd_energy.cpp
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@ -35,9 +35,9 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
pairDPDE = NULL; pairDPDE = NULL;
pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
if(pairDPDE == NULL) if (pairDPDE == NULL)
error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy"); error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
if(!(atom->dpd_flag)) if (!(atom->dpd_flag))
error->all(FLERR,"Must use atom_style dpd/fdt/energy with fix dpd/energy"); error->all(FLERR,"Must use atom_style dpd/fdt/energy with fix dpd/energy");
} }

5
src/USER-DPD/pair_dpd_fdt.cpp
View File

@ -93,7 +93,7 @@ void PairDPDfdt::compute(int eflag, int vflag)
// loop over neighbors of my atoms // loop over neighbors of my atoms
if(splitFDT_flag){ if (splitFDT_flag) {
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; i = ilist[ii];
xtmp = x[i][0]; xtmp = x[i][0];
@ -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

28
src/USER-DPD/pair_dpd_fdt_energy.cpp
View File

@ -59,7 +59,7 @@ PairDPDfdtEnergy::~PairDPDfdtEnergy()
memory->destroy(a0); memory->destroy(a0);
memory->destroy(sigma); memory->destroy(sigma);
memory->destroy(kappa); memory->destroy(kappa);
if(!splitFDT_flag){ if (!splitFDT_flag) {
memory->destroy(duCond); memory->destroy(duCond);
memory->destroy(duMech); memory->destroy(duMech);
} }
@ -108,7 +108,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
// loop over neighbors of my atoms // loop over neighbors of my atoms
if(splitFDT_flag){ if (splitFDT_flag) {
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; i = ilist[ii];
xtmp = x[i][0]; xtmp = x[i][0];
@ -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;
@ -316,7 +318,7 @@ void PairDPDfdtEnergy::allocate()
memory->create(a0,n+1,n+1,"pair:a0"); memory->create(a0,n+1,n+1,"pair:a0");
memory->create(sigma,n+1,n+1,"pair:sigma"); memory->create(sigma,n+1,n+1,"pair:sigma");
memory->create(kappa,n+1,n+1,"pair:kappa"); memory->create(kappa,n+1,n+1,"pair:kappa");
if(!splitFDT_flag){ if (!splitFDT_flag) {
memory->create(duCond,nlocal+nghost+1,"pair:duCond"); memory->create(duCond,nlocal+nghost+1,"pair:duCond");
memory->create(duMech,nlocal+nghost+1,"pair:duMech"); memory->create(duMech,nlocal+nghost+1,"pair:duMech");
} }