diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 4db0fb4cf1..58b127c63c 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -24,7 +24,6 @@ #include "neighbor.h" #include "update.h" -#include "atom_vec_ellipsoid.h" #include "math_extra.h" #include "pair.h" @@ -161,10 +160,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) double **f = atom->f; double **torque = atom->torque; - AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); - AtomVecEllipsoid::Bonus *bonus = avec->bonus; - int *ellipsoid = atom->ellipsoid; - int **bondlist = neighbor->bondlist; int nbondlist = neighbor->nbondlist; int nlocal = atom->nlocal; diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index 1b71d84696..1e53104003 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -18,7 +18,6 @@ #include "pair_oxdna2_coaxstk.h" #include "atom.h" -#include "atom_vec_ellipsoid.h" #include "comm.h" #include "error.h" #include "force.h" @@ -102,7 +101,7 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) { double delf[3],delta[3],deltb[3]; // force, torque increment; - double evdwl,fpair,finc,tpair,factor_lj; + double evdwl,finc,tpair,factor_lj; double v1tmp[3]; double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss; double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st; @@ -132,10 +131,6 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) int *alist,*blist,*numneigh,**firstneigh; double *special_lj = force->special_lj; - AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); - AtomVecEllipsoid::Bonus *bonus = avec->bonus; - int *ellipsoid = atom->ellipsoid; - int a,b,ia,ib,anum,bnum,atype,btype; double f2,f4f6t1,f4t4,f4t5,f4t6; @@ -322,8 +317,6 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) // force, torque and virial contribution for forces between stacking sites - fpair = 0.0; - delf[0] = 0.0; delf[1] = 0.0; delf[2] = 0.0; @@ -338,7 +331,6 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) // radial force finc = -df2 * f4f6t1 * f4t4 * f4t5 * f4t6 * rinv_st * factor_lj; - fpair += finc; delf[0] += delr_st[0] * finc; delf[1] += delr_st[1] * finc; @@ -348,7 +340,6 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) if (theta5 && theta5p) { finc = -f2 * f4f6t1 * f4t4 * df4t5 * f4t6 * rinv_st * factor_lj; - fpair += finc; delf[0] += (delr_st_norm[0]*cost5 - az[0]) * finc; delf[1] += (delr_st_norm[1]*cost5 - az[1]) * finc; @@ -360,7 +351,6 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) if (theta6 && theta6p) { finc = -f2 * f4f6t1* f4t4 * f4t5 * df4t6 * rinv_st * factor_lj; - fpair += finc; delf[0] += (delr_st_norm[0]*cost6 - bz[0]) * finc; delf[1] += (delr_st_norm[1]*cost6 - bz[1]) * finc;