ICODE-ADC/lammps
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use average vertex distance from center as particle radius

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This commit is contained in:
Axel Kohlmeyer
2022-05-07 16:27:03 -04:00
parent 6722d3fb00
commit bcfb6734f3
1 changed files with 2 additions and 1 deletions
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3
src/create_atoms.cpp
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@ -856,6 +856,7 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad
const double r3 = MathExtra::len3(temp);
const double rmin = MIN(MIN(r1, r2), r3);
const double rmax = MAX(MAX(r1, r2), r3);
const double ravg = 1.0 / 3.0 * (r1 + r2 + r3);
// if the triangle is too large, split it in half along the longest side and recurse
//
@ -910,7 +911,7 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad
(center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) {
atom->avec->create_atom(ntype, center);
if (atom->radius_flag) atom->radius[ilocal] = xlat * radiusscale;
if (atom->radius_flag) atom->radius[ilocal] = ravg * radiusscale;
if (atom->molecule_flag) atom->molecule[ilocal] = molid;
++ilocal;
}