From b17d4fc4b963964e1094f01cab86b51dd958f61b Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 30 Jan 2007 15:56:54 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@259 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/pair_eam.cpp | 8 +++----- src/MANYBODY/pair_eam_alloy.cpp | 5 ++--- src/MANYBODY/pair_eam_fs.cpp | 5 ++--- src/force.cpp | 4 ++-- 4 files changed, 9 insertions(+), 13 deletions(-) diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index e6ace5cbd6..db03027711 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -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 (p); m = MAX(1,MIN(m,nrho-1)); diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index e676ee7f18..a13468acff 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -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]; diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 198375c6c7..d42bdce4c4 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -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]; diff --git a/src/force.cpp b/src/force.cpp index e621946480..66b7a1ed14 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -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;