Commit e7f99cb8 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1882 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 7a2e31d7

src/ASPHERE/fix_npt_asphere.cpp

+3 −3
Original line number Diff line number Diff line
@@ -328,7 +328,7 @@ void FixNPTAsphere::omega_from_mq(double *q, double *m, double *inertia, 
void FixNPTAsphere::calculate_inertia(double mass, double *shape,

				      double *inertia)

{

  inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0;

  inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0;

  inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0;

  inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]);

  inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]);

  inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]);

}

src/ASPHERE/fix_nve_asphere.cpp

+6 −6
Original line number Diff line number Diff line
@@ -218,11 +218,11 @@ void FixNVEAsphere::calculate_inertia() 
  double **shape = atom->shape;



  for (int i = 1; i <= atom->ntypes; i++) {

    inertia[i][0] = mass[i] * 

      (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]) / 5.0;

    inertia[i][1] = mass[i] * 

      (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]) / 5.0;

    inertia[i][2] = mass[i] * 

      (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]) / 5.0;

    inertia[i][0] = 0.2*mass[i] *

      (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]);

    inertia[i][1] = 0.2*mass[i] *

      (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]);

    inertia[i][2] = 0.2*mass[i] * 

      (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]);

  }

}

src/ASPHERE/fix_nvt_asphere.cpp

+3 −3
Original line number Diff line number Diff line
@@ -276,7 +276,7 @@ void FixNVTAsphere::omega_from_mq(double *q, double *m, double *inertia, 
void FixNVTAsphere::calculate_inertia(double mass, double *shape,

				      double *inertia)

{

  inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0;

  inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0;

  inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0;

  inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]);

  inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]);

  inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]);

}

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