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Merge pull request #395 from timattox/USER-DPD_bugfix

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USER-DPD: a variety of small but important bugfixes
This commit is contained in:
sjplimp
2017-03-07 09:46:40 -07:00
committed by GitHub
parent 4af6557568 763a00e8b0
commit e4aa735a68
3 changed files with 12 additions and 16 deletions
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4
src/USER-DPD/atom_vec_dpd.cpp
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@ -488,8 +488,6 @@ int AtomVecDPD::pack_comm_hybrid(int n, int *list, double *buf)
buf[m++] = uCond[j];
buf[m++] = uMech[j];
buf[m++] = uChem[j];
buf[m++] = uCG[j];
buf[m++] = uCGnew[j];
}
return m;
}
@ -589,8 +587,6 @@ int AtomVecDPD::unpack_comm_hybrid(int n, int first, double *buf)
uCond[i] = buf[m++];
uMech[i] = buf[m++];
uChem[i] = buf[m++];
uCG[i] = buf[m++];
uCGnew[i] = buf[m++];
}
return m;
}

20
src/USER-DPD/pair_multi_lucy_rx.cpp
View File

@ -385,11 +385,11 @@ void PairMultiLucyRX::coeff(int narg, char **arg)
nspecies = atom->nspecies_dpd;
int n;
n = strlen(arg[3]) + 1;
n = strlen(arg[4]) + 1;
site1 = new char[n];
strcpy(site1,arg[4]);
n = strlen(arg[4]) + 1;
n = strlen(arg[5]) + 1;
site2 = new char[n];
strcpy(site2,arg[5]);
@ -923,15 +923,15 @@ void PairMultiLucyRX::computeLocalDensity()
rho_i += factor;
if (newton_pair || j < nlocal)
rho[j] += factor;
} else if (rsq < cutsq[itype][jtype]) {
const double rcut = sqrt(cutsq[itype][jtype]);
const double tmpFactor = 1.0-sqrt(rsq)/rcut;
const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;
rho_i += factor;
if (newton_pair || j < nlocal)
rho[j] += factor;
}
} else if (rsq < cutsq[itype][jtype]) {
const double rcut = sqrt(cutsq[itype][jtype]);
const double tmpFactor = 1.0-sqrt(rsq)/rcut;
const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;
rho_i += factor;
if (newton_pair || j < nlocal)
rho[j] += factor;
}
}

4
src/USER-DPD/pair_table_rx.cpp
View File

@ -351,7 +351,7 @@ void PairTableRX::coeff(int narg, char **arg)
nspecies = atom->nspecies_dpd;
if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
int n;
n = strlen(arg[3]) + 1;
n = strlen(arg[4]) + 1;
site1 = new char[n];
strcpy(site1,arg[4]);
@ -362,7 +362,7 @@ void PairTableRX::coeff(int narg, char **arg)
if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
error->all(FLERR,"Site1 name not recognized in pair coefficients");
n = strlen(arg[4]) + 1;
n = strlen(arg[5]) + 1;
site2 = new char[n];
strcpy(site2,arg[5]);