From 754b40cb310068fb2f391b8a535fb0a55bf8ec77 Mon Sep 17 00:00:00 2001 From: DallasTrinkle Date: Thu, 4 May 2017 13:16:46 -0500 Subject: [PATCH] Removed unused functions. --- src/USER-MISC/pair_meam_spline.cpp | 72 ------------------------------ 1 file changed, 72 deletions(-) diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index d714652d61..ff9cb80e4a 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -327,78 +327,6 @@ void PairMEAMSpline::compute(int eflag, int vflag) } -double PairMEAMSpline::pair_density(int i) -{ - double rho_value = 0; - MEAM2Body* nextTwoBodyInfo = twoBodyInfo; - double** const x = atom->x; - - for(int jj = 0; jj < listfull->numneigh[i]; jj++) { - int j = listfull->firstneigh[i][jj]; - j &= NEIGHMASK; - - double jdelx = x[j][0] - x[i][0]; - double jdely = x[j][1] - x[i][1]; - double jdelz = x[j][2] - x[i][2]; - double rij_sq = jdelx*jdelx + jdely*jdely + jdelz*jdelz; - double rij = sqrt(rij_sq); - - if(rij_sq < cutoff*cutoff) { - double rij = sqrt(rij_sq); - rho_value += rhos[i_to_potl(j)].eval(rij); - } - } - - return rho_value; -} - - - -double PairMEAMSpline::three_body_density(int i) -{ - double rho_value = 0; - int numBonds=0; - double** const x = atom->x; - - MEAM2Body* nextTwoBodyInfo = twoBodyInfo; - - for(int jj = 0; jj < listfull->numneigh[i]; jj++) { - int j = listfull->firstneigh[i][jj]; - j &= NEIGHMASK; - - double jdelx = x[j][0] - x[i][0]; - double jdely = x[j][1] - x[i][1]; - double jdelz = x[j][2] - x[i][2]; - double rij_sq = jdelx*jdelx + jdely*jdely + jdelz*jdelz; - - if(rij_sq < cutoff*cutoff) { - double rij = sqrt(rij_sq); - double partial_sum = 0; - - nextTwoBodyInfo->tag = j; - nextTwoBodyInfo->r = rij; - nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime); - nextTwoBodyInfo->del[0] = jdelx / rij; - nextTwoBodyInfo->del[1] = jdely / rij; - nextTwoBodyInfo->del[2] = jdelz / rij; - - for(int kk = 0; kk < numBonds; kk++) { - const MEAM2Body& bondk = twoBodyInfo[kk]; - double cos_theta = (nextTwoBodyInfo->del[0]*bondk.del[0] + - nextTwoBodyInfo->del[1]*bondk.del[1] + - nextTwoBodyInfo->del[2]*bondk.del[2]); - partial_sum += bondk.f * gs[ij_to_potl(j,bondk.tag)].eval(cos_theta); - } - - rho_value += nextTwoBodyInfo->f * partial_sum; - numBonds++; - nextTwoBodyInfo++; - } - } - - return rho_value; -} - /* ---------------------------------------------------------------------- helper functions to map atom types to potential array indices ------------------------------------------------------------------------- */