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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-04-29 16:54:06 +00:00
parent 8515f83a1c
commit 16ef076c31
11 changed files with 627 additions and 54 deletions
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46
src/group.cpp
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@ -774,9 +774,11 @@ void Group::xcm(int igroup, double masstotal, double *cm)
}
MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world);
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
if (masstotal > 0.0) {
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
}
}
/* ----------------------------------------------------------------------
@ -833,9 +835,11 @@ void Group::xcm(int igroup, double masstotal, double *cm, int iregion)
}
MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world);
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
if (masstotal > 0.0) {
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
}
}
/* ----------------------------------------------------------------------
@ -877,9 +881,11 @@ void Group::vcm(int igroup, double masstotal, double *cm)
}
MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world);
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
if (masstotal > 0.0) {
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
}
}
/* ----------------------------------------------------------------------
@ -923,9 +929,11 @@ void Group::vcm(int igroup, double masstotal, double *cm, int iregion)
}
MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world);
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
if (masstotal > 0.0) {
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
}
}
/* ----------------------------------------------------------------------
@ -1092,7 +1100,8 @@ double Group::gyration(int igroup, double masstotal, double *cm)
double rg_all;
MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world);
return sqrt(rg_all/masstotal);
if (masstotal > 0.0) return sqrt(rg_all/masstotal);
return 0.0;
}
/* ----------------------------------------------------------------------
@ -1136,7 +1145,8 @@ double Group::gyration(int igroup, double masstotal, double *cm, int iregion)
double rg_all;
MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world);
return sqrt(rg_all/masstotal);
if (masstotal > 0.0) return sqrt(rg_all/masstotal);
return 0.0;
}
/* ----------------------------------------------------------------------
@ -1264,10 +1274,10 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
inertia[0][1]*inertia[1][0]*inertia[2][2] -
inertia[2][0]*inertia[1][1]*inertia[0][2];
int i,j;
for (i = 0; i < 3; i++)
for (j = 0; j < 3; j++)
inverse[i][j] /= determinant;
if (determinant > 0.0)
for (int i = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
inverse[i][j] /= determinant;
w[0] = inverse[0][0]*angmom[0] + inverse[0][1]*angmom[1] +
inverse[0][2]*angmom[2];