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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-05-02 21:49:36 +00:00
parent 19267785f5
commit 8bee4ef596
20 changed files with 69 additions and 125 deletions
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31
src/USER-MISC/pair_cdeam.cpp
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@ -299,11 +299,11 @@ void PairCDEAM::compute(int eflag, int vflag)
// Calculate derivative of h(x_i) polynomial function.
h_prime_i = evalHprime(x_i);
D_i = D_values[i] * h_prime_i / (2.0 * rho[i] * rho[i]);
}
else if(cdeamVersion == 2) {
} else if(cdeamVersion == 2) {
D_i = D_values[i];
} else {
ASSERT(false);
}
else ASSERT(false);
}
for(jj = 0; jj < jnum; jj++) {
@ -347,12 +347,11 @@ void PairCDEAM::compute(int eflag, int vflag)
// Calculate derivative of h(x_j) polynomial function.
double h_prime_j = evalHprime(x_j);
D_j = D_values[j] * h_prime_j / (2.0 * rho[j] * rho[j]);
}
else if(cdeamVersion == 2) {
} else if(cdeamVersion == 2) {
D_j = D_values[j];
} else {
ASSERT(false);
}
else ASSERT(false);
double t2 = -rhoB[j];
if(itype == speciesB) t2 += rho[j];
fpair += D_j * rhoip * t2;
@ -372,8 +371,7 @@ void PairCDEAM::compute(int eflag, int vflag)
if(itype == jtype || x_i == -1.0 || x_j == -1.0) {
// Case of no concentration dependence.
fpair += phip;
}
else {
} else {
// We have a concentration dependence for the i-j interaction.
double h=0.0;
if(cdeamVersion == 1) {
@ -382,14 +380,14 @@ void PairCDEAM::compute(int eflag, int vflag)
// Calculate h(x_j) polynomial function.
double h_j = evalH(x_j);
h = 0.5 * (h_i + h_j);
}
else if(cdeamVersion == 2) {
} else if(cdeamVersion == 2) {
// Average concentration.
double x_ij = 0.5 * (x_i + x_j);
// Calculate h(x_ij) polynomial function.
h = evalH(x_ij);
} else {
ASSERT(false);
}
else ASSERT(false);
fpair += h * phip;
phi *= h;
}
@ -556,8 +554,9 @@ void PairCDEAM::unpack_comm(int n, int first, double *buf)
rho[i] = buf[m++];
rhoB[i] = buf[m++];
}
} else {
ASSERT(false);
}
else ASSERT(false);
}
else if(communicationStage == 4) {
for(i = first; i < last; i++) {
@ -616,15 +615,15 @@ void PairCDEAM::unpack_reverse_comm(int n, int *list, double *buf)
rhoB[j] += buf[m++];
D_values[j] += buf[m++];
}
}
else if(cdeamVersion == 2) {
} else if(cdeamVersion == 2) {
for(i = 0; i < n; i++) {
j = list[i];
rho[j] += buf[m++];
rhoB[j] += buf[m++];
}
} else {
ASSERT(false);
}
else ASSERT(false);
}
else if(communicationStage == 3) {
for(i = 0; i < n; i++) {