Loading src/USER-MISC/compute_pressure_cylinder.cpp +15 −20 Original line number Diff line number Diff line Loading @@ -50,10 +50,10 @@ static const char cite_compute_pressure_cylinder[] = ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), R(NULL), Rinv(NULL), R2(NULL), R2kin(NULL), invVbin(NULL), density_temp(NULL), density_all(NULL), tangent(NULL), ephi_x(NULL), ephi_y(NULL), Pr_temp(NULL), Pr_all(NULL), Pz_temp(NULL), Pz_all(NULL), Pphi_temp(NULL), Pphi_all(NULL), PrAinv(NULL), PzAinv(NULL), binz(NULL) Pr_temp(NULL), Pr_all(NULL), Pz_temp(NULL), Pz_all(NULL), Pphi_temp(NULL), Pphi_all(NULL), R(NULL), Rinv(NULL), R2(NULL), PrAinv(NULL), PzAinv(NULL), R2kin(NULL), density_temp(NULL), invVbin(NULL), density_all(NULL), tangent(NULL), ephi_x(NULL), ephi_y(NULL), binz(NULL) { if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cylinder); if (narg != 7) error->all(FLERR,"Illegal compute pressure/cylinder command"); Loading Loading @@ -189,7 +189,7 @@ void ComputePressureCyl::init() /* ---------------------------------------------------------------------- */ void ComputePressureCyl::init_list(int id, NeighList *ptr) void ComputePressureCyl::init_list(int /* id */, NeighList *ptr) { list = ptr; } Loading Loading @@ -226,10 +226,10 @@ void ComputePressureCyl::compute_array() int me; MPI_Comm_rank(world,&me); int i,j,n,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype; tagint itag,jtag; double xtmp,ytmp,ztmp,delx,dely,delz; double rsq,eng,fpair,factor_coul,factor_lj; double rsq,fpair,factor_coul,factor_lj; int *ilist,*jlist,*numneigh,**firstneigh; double **x = atom->x; Loading Loading @@ -276,14 +276,12 @@ void ComputePressureCyl::compute_array() double r1=0.0; double r2=0.0; double risq,rjsq; double ri,rj,rij,fij; double A,B,C,Bsq,A2inv,A4,D; double alpha1,alpha2,aij; double A,B,C,D; double alpha1,alpha2; double xi,yi,zi,dx,dy,dz; double m,xR,yR,zR,fn; double xR,yR,zR,fn; double alpha,xL,yL,zL,L2,ftphi,ftz; double sqrtD; double lower_z,upper_z; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; Loading Loading @@ -313,11 +311,9 @@ void ComputePressureCyl::compute_array() jtag = tag[j]; if (itag > jtag) { if ((itag+jtag) % 2 == 0) continue; } else if (itag < jtag) { } else if (itag < jtag) { if ((itag+jtag) % 2 == 1) continue; } else { } else { if (x[j][2] < ztmp) continue; if (x[j][2] == ztmp) { if (x[j][1] < ytmp) continue; Loading @@ -342,8 +338,7 @@ void ComputePressureCyl::compute_array() dx=x[i][0]-x[j][0]; dy=x[i][1]-x[j][1]; dz=x[i][2]-x[j][2]; } else { } else { risq=r1; rjsq=r2; xi=x[i][0]; Loading @@ -358,7 +353,7 @@ void ComputePressureCyl::compute_array() jtype = type[j]; if (rsq >= cutsq[itype][jtype]) continue; eng = pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); A=dx*dx+dy*dy; B=2.0*(xi*dx+yi*dy); Loading Loading
src/USER-MISC/compute_pressure_cylinder.cpp +15 −20 Original line number Diff line number Diff line Loading @@ -50,10 +50,10 @@ static const char cite_compute_pressure_cylinder[] = ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), R(NULL), Rinv(NULL), R2(NULL), R2kin(NULL), invVbin(NULL), density_temp(NULL), density_all(NULL), tangent(NULL), ephi_x(NULL), ephi_y(NULL), Pr_temp(NULL), Pr_all(NULL), Pz_temp(NULL), Pz_all(NULL), Pphi_temp(NULL), Pphi_all(NULL), PrAinv(NULL), PzAinv(NULL), binz(NULL) Pr_temp(NULL), Pr_all(NULL), Pz_temp(NULL), Pz_all(NULL), Pphi_temp(NULL), Pphi_all(NULL), R(NULL), Rinv(NULL), R2(NULL), PrAinv(NULL), PzAinv(NULL), R2kin(NULL), density_temp(NULL), invVbin(NULL), density_all(NULL), tangent(NULL), ephi_x(NULL), ephi_y(NULL), binz(NULL) { if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cylinder); if (narg != 7) error->all(FLERR,"Illegal compute pressure/cylinder command"); Loading Loading @@ -189,7 +189,7 @@ void ComputePressureCyl::init() /* ---------------------------------------------------------------------- */ void ComputePressureCyl::init_list(int id, NeighList *ptr) void ComputePressureCyl::init_list(int /* id */, NeighList *ptr) { list = ptr; } Loading Loading @@ -226,10 +226,10 @@ void ComputePressureCyl::compute_array() int me; MPI_Comm_rank(world,&me); int i,j,n,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype; tagint itag,jtag; double xtmp,ytmp,ztmp,delx,dely,delz; double rsq,eng,fpair,factor_coul,factor_lj; double rsq,fpair,factor_coul,factor_lj; int *ilist,*jlist,*numneigh,**firstneigh; double **x = atom->x; Loading Loading @@ -276,14 +276,12 @@ void ComputePressureCyl::compute_array() double r1=0.0; double r2=0.0; double risq,rjsq; double ri,rj,rij,fij; double A,B,C,Bsq,A2inv,A4,D; double alpha1,alpha2,aij; double A,B,C,D; double alpha1,alpha2; double xi,yi,zi,dx,dy,dz; double m,xR,yR,zR,fn; double xR,yR,zR,fn; double alpha,xL,yL,zL,L2,ftphi,ftz; double sqrtD; double lower_z,upper_z; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; Loading Loading @@ -313,11 +311,9 @@ void ComputePressureCyl::compute_array() jtag = tag[j]; if (itag > jtag) { if ((itag+jtag) % 2 == 0) continue; } else if (itag < jtag) { } else if (itag < jtag) { if ((itag+jtag) % 2 == 1) continue; } else { } else { if (x[j][2] < ztmp) continue; if (x[j][2] == ztmp) { if (x[j][1] < ytmp) continue; Loading @@ -342,8 +338,7 @@ void ComputePressureCyl::compute_array() dx=x[i][0]-x[j][0]; dy=x[i][1]-x[j][1]; dz=x[i][2]-x[j][2]; } else { } else { risq=r1; rjsq=r2; xi=x[i][0]; Loading @@ -358,7 +353,7 @@ void ComputePressureCyl::compute_array() jtype = type[j]; if (rsq >= cutsq[itype][jtype]) continue; eng = pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); A=dx*dx+dy*dy; B=2.0*(xi*dx+yi*dy); Loading
