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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@259 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-01-30 15:56:54 +00:00
parent b6423c6183
commit b17d4fc4b9
4 changed files with 9 additions and 13 deletions
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8
src/MANYBODY/pair_eam.cpp
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@ -261,7 +261,7 @@ void PairEAM::compute(int eflag, int vflag)
coeff = z2r_spline[type2z2r[itype][jtype]][m];
z2p = (coeff[0]*p + coeff[1])*p + coeff[2];
z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
recip = 1.0/r;
phi = z2*recip;
phip = z2p*recip - phi*recip;
@ -672,11 +672,10 @@ void PairEAM::file2array()
int irow,icol;
for (i = 1; i <= ntypes; i++) {
irow = map[i];
if (irow == -1) continue;
for (j = 1; j <= ntypes; j++) {
irow = map[i];
icol = map[j];
if (icol == -1) continue;
if (irow == -1 || icol == -1) continue;
if (irow < icol) {
irow = map[j];
icol = map[i];
@ -807,7 +806,6 @@ void PairEAM::single(int i, int j, int itype, int jtype,
void PairEAM::single_embed(int i, int itype, double &phi)
{
printf("AAA %d\n",i);
double p = rho[i]*rdrho + 1.0;
int m = static_cast<int> (p);
m = MAX(1,MIN(m,nrho-1));

5
src/MANYBODY/pair_eam_alloy.cpp
View File

@ -302,11 +302,10 @@ void PairEAMAlloy::file2array()
int irow,icol;
for (i = 1; i <= ntypes; i++) {
irow = map[i];
if (irow == -1) continue;
for (j = 1; j <= ntypes; j++) {
irow = map[i];
icol = map[j];
if (icol == -1) continue;
if (irow == -1 || icol == -1) continue;
if (irow < icol) {
irow = map[j];
icol = map[i];

5
src/MANYBODY/pair_eam_fs.cpp
View File

@ -309,11 +309,10 @@ void PairEAMFS::file2array()
int irow,icol;
for (i = 1; i <= ntypes; i++) {
irow = map[i];
if (irow == -1) continue;
for (j = 1; j <= ntypes; j++) {
irow = map[i];
icol = map[j];
if (icol == -1) continue;
if (irow == -1 || icol == -1) continue;
if (irow < icol) {
irow = map[j];
icol = map[i];

4
src/force.cpp
View File

@ -157,11 +157,11 @@ Pair *Force::new_pair(char *style)
Pair *Force::pair_match(char *word)
{
if (strstr(pair_style,word) == 0) return pair;
if (strstr(pair_style,word)) return pair;
else if (strcmp(pair_style,"hybrid") == 0) {
PairHybrid *pair_hybrid = (PairHybrid *) pair;
for (int i = 0; i < pair_hybrid->nstyles; i++)
if (strstr(pair_hybrid->keywords[i],word) == 0)
if (strstr(pair_hybrid->keywords[i],word))
return pair_hybrid->styles[i];
}
return NULL;