USER-DPD: whitespace and indentation fixes (9507a786) · Commits · 郑智淋 / lammps

src/USER-DPD/pair_dpd_fdt.cpp

+116 −115

Original line number	Diff line number	Diff line
		@@ -182,7 +182,8 @@ void PairDPDfdt::compute(int eflag, int vflag)
		wr = 1.0 - r/cut[itype][jtype];
		wd = wr*wr;
		randnum = random->gaussian();
		gamma_ij = sigma[itype][jtype]sigma[itype][jtype]/(2.0force->boltz*temperature);
		gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
		/ (2.0force->boltztemperature);

		// conservative force = a0 * wd
		// drag force = -gamma * wd^2 * (delx dot delv) / r

src/USER-DPD/pair_dpd_fdt_energy.cpp

+172 −170

Original line number	Diff line number	Diff line
		@@ -172,8 +172,8 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
		memory->create(duCond,nlocal+nghost,"pair:duCond");
		memory->create(duMech,nlocal+nghost,"pair:duMech");
		for (int ii = 0; ii < nlocal+nghost; ii++) {
		duCond[ii] = double(0.0);
		duMech[ii] = double(0.0);
		duCond[ii] = 0.0;
		duMech[ii] = 0.0;
		}

		// loop over neighbors of my atoms
		@@ -214,10 +214,11 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
		randnum = random->gaussian();

		// Compute the current temperature
		theta_ij = double(0.5)*(double(1.0)/dpdTheta[i] + double(1.0)/dpdTheta[j]);
		theta_ij = double(1.0)/theta_ij;
		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]/(2.0force->boltz*theta_ij);
		gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
		/ (2.0force->boltztheta_ij);

		// conservative force = a0 * wr
		// 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_j = mass[jtype];
		}
		massinv_i = double(1.0) / mass_i;
		massinv_j = double(1.0) / mass_j;
		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;

		uTmp = gamma_ijwdrinvrinvdotdot - double(0.5)sigma[itype][jtype]sigma[itype][jtype]mu_ij*wd;
		uTmp = gamma_ijwdrinvrinvdot*dot
		- 0.5sigma[itype][jtype]sigma[itype][jtype]mu_ijwd;
		uTmp -= sigma[itype][jtype]wrrinvdotrandnum*dtinvsqrt;
		uTmp *= double(0.5);
		uTmp *= 0.5;

		duMech[i] += uTmp;
		if (newton_pair \|\| j < nlocal) {
		@@ -266,7 +268,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
		alpha_ij = sqrt(2.0force->boltzkappa_ij);
		randPair = alpha_ijwrrandnum*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;

		duCond[i] += uTmp;

src/USER-DPD/fix_dpd_energy.cpp

+3 −3

File changed.

Contains only whitespace changes.

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