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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8023 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-04-19 19:22:28 +00:00
parent 4d4885b314
commit ddf50304d2
1 changed files with 22 additions and 14 deletions
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36
src/USER-MISC/compute_ackland_atom.cpp
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@ -196,7 +196,9 @@ void ComputeAcklandAtom::compute_peratom()
}
}
// Evaluate all angles <(r_ij,rik) forall n0 particles with: distsq<1.45*r0_sq
// Evaluate all angles <(r_ij,rik) forall n0 particles with:
// distsq < 1.45*r0_sq
double bond_angle;
double norm_j, norm_k;
chi[0] = chi[1] = chi[2] = chi[3] = chi[4] = chi[5] = chi[6] = chi[7] = 0;
@ -218,24 +220,30 @@ void ComputeAcklandAtom::compute_peratom()
bond_angle = (x_ij*x_ik + y_ij*y_ik + z_ij*z_ik) / (norm_j*norm_k);
// Histogram for identifying the relevant peaks
if (-1. <= bond_angle && bond_angle < -0.945) { chi[0]++; }
else if (-0.945 <= bond_angle && bond_angle < -0.915) { chi[1]++; }
else if (-0.915 <= bond_angle && bond_angle < -0.755) { chi[2]++; }
else if (-0.755 <= bond_angle && bond_angle < -0.195) { chi[3]++; }
else if (-0.195 <= bond_angle && bond_angle < 0.195) { chi[4]++; }
else if (0.195 <= bond_angle && bond_angle < 0.245) { chi[5]++; }
else if (0.245 <= bond_angle && bond_angle < 0.795) { chi[6]++; }
else if (0.795 <= bond_angle && bond_angle < 1.) { chi[7]++; }
if (bond_angle < -0.945) chi[0]++;
else if (bond_angle < -0.915) chi[1]++;
else if (bond_angle < -0.755) chi[2]++;
else if (bond_angle < -0.195) chi[3]++;
else if (bond_angle < 0.195) chi[4]++;
else if (bond_angle < 0.245) chi[5]++;
else if (bond_angle < 0.795) chi[6]++;
else chi[7]++;
}
}
// Deviations from the different lattice structures
double delta_bcc = 0.35*chi[4]/(double)(chi[5]+chi[6]-chi[4]),
delta_cp = fabs(1.-(double)chi[6]/24.),
delta_fcc = 0.61*(fabs((double)(chi[0]+chi[1]-6.))+(double)chi[2])/6.,
delta_hcp = (fabs((double)chi[0]-3.)+fabs((double)chi[0]+(double)chi[1]+(double)chi[2]+(double)chi[3]-9.))/12.;
double delta_bcc = 0.35*chi[4]/(double)(chi[5]+chi[6]-chi[4]);
double delta_cp = fabs(1.-(double)chi[6]/24.);
double delta_fcc = 0.61*(fabs((double)(chi[0]+chi[1]-6.))+
(double)chi[2])/6.0;
double delta_hcp = (fabs((double)chi[0]-3.)+
fabs((double)chi[0]+(double)chi[1]+
(double)chi[2]+(double)chi[3]-9.0))/12.0;
// Identification of the local structure according to the reference
if (chi[0] == 7) { delta_bcc = 0.; }
else if (chi[0] == 6) { delta_fcc = 0.; }
else if (chi[0] <= 3) { delta_hcp = 0.; }