Loading src/molecule.cpp +14 −3 Original line number Diff line number Diff line Loading @@ -31,6 +31,8 @@ using namespace MathConst; #define EPSILON 1.0e-7 #define BIG 1.0e20 #define SINERTIA 0.4 // moment of inertia prefactor for sphere /* ---------------------------------------------------------------------- */ Molecule::Molecule(LAMMPS *lmp, char *idarg, char *file) : Pointers(lmp) Loading Loading @@ -154,8 +156,7 @@ void Molecule::compute_mass() /* ---------------------------------------------------------------------- compute com = center of mass of molecule could have been set by user, otherwise calculate it NOTE: does not account for finite size particles user should specify COM if wants that effect does NOT account for finite size particles also compute: dxcom = displacement of each atom from COM comatom = which atom (1-Natom) is nearest the COM Loading Loading @@ -217,7 +218,7 @@ void Molecule::compute_com() /* ---------------------------------------------------------------------- compute itensor = 6 moments of inertia of molecule around xyz axes could have been set by user, otherwise calculate it NOTE: account for finite size particles? accounts for finite size spheres, assuming no overlap also compute: inertia = 3 principal components of inertia ex,ey,ez = principal axes in space coords Loading Loading @@ -247,6 +248,16 @@ void Molecule::compute_inertia() itensor[4] -= onemass * dx*dz; itensor[5] -= onemass * dx*dy; } if (radiusflag) { for (int i = 0; i < natoms; i++) { if (rmassflag) onemass = rmass[i]; else onemass = atom->type[type[i]]; itensor[0] += SINERTIA*onemass * radius[i]*radius[i]; itensor[1] += SINERTIA*onemass * radius[i]*radius[i]; itensor[2] += SINERTIA*onemass * radius[i]*radius[i]; } } } // diagonalize inertia tensor for each body via Jacobi rotations Loading Loading
src/molecule.cpp +14 −3 Original line number Diff line number Diff line Loading @@ -31,6 +31,8 @@ using namespace MathConst; #define EPSILON 1.0e-7 #define BIG 1.0e20 #define SINERTIA 0.4 // moment of inertia prefactor for sphere /* ---------------------------------------------------------------------- */ Molecule::Molecule(LAMMPS *lmp, char *idarg, char *file) : Pointers(lmp) Loading Loading @@ -154,8 +156,7 @@ void Molecule::compute_mass() /* ---------------------------------------------------------------------- compute com = center of mass of molecule could have been set by user, otherwise calculate it NOTE: does not account for finite size particles user should specify COM if wants that effect does NOT account for finite size particles also compute: dxcom = displacement of each atom from COM comatom = which atom (1-Natom) is nearest the COM Loading Loading @@ -217,7 +218,7 @@ void Molecule::compute_com() /* ---------------------------------------------------------------------- compute itensor = 6 moments of inertia of molecule around xyz axes could have been set by user, otherwise calculate it NOTE: account for finite size particles? accounts for finite size spheres, assuming no overlap also compute: inertia = 3 principal components of inertia ex,ey,ez = principal axes in space coords Loading Loading @@ -247,6 +248,16 @@ void Molecule::compute_inertia() itensor[4] -= onemass * dx*dz; itensor[5] -= onemass * dx*dy; } if (radiusflag) { for (int i = 0; i < natoms; i++) { if (rmassflag) onemass = rmass[i]; else onemass = atom->type[type[i]]; itensor[0] += SINERTIA*onemass * radius[i]*radius[i]; itensor[1] += SINERTIA*onemass * radius[i]*radius[i]; itensor[2] += SINERTIA*onemass * radius[i]*radius[i]; } } } // diagonalize inertia tensor for each body via Jacobi rotations Loading
