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Added inside box check for fix_gcmc moves

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13476 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-05-15 22:41:51 +00:00
parent 410549ec46
commit aef75ace77
3 changed files with 57 additions and 0 deletions
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22
src/MC/fix_gcmc.cpp
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@ -718,6 +718,8 @@ void FixGCMC::attempt_atomic_translation()
coord[2] = x[i][2] + displace*rz;
}
}
if (!domain->inside(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
double energy_after = energy(i,ngcmc_type,-1,coord);
if (random_unequal->uniform() <
@ -805,6 +807,9 @@ void FixGCMC::attempt_atomic_insertion()
coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
}
if (!domain->inside(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
int proc_flag = 0;
if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
coord[1] >= sublo[1] && coord[1] < subhi[1] &&
@ -919,6 +924,8 @@ void FixGCMC::attempt_molecule_translation()
coord[0] = x[i][0] + com_displace[0];
coord[1] = x[i][1] + com_displace[1];
coord[2] = x[i][2] + com_displace[2];
if (!domain->inside(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
energy_after += energy(i,atom->type[i],translation_molecule,coord);
}
}
@ -1002,6 +1009,8 @@ void FixGCMC::attempt_molecule_rotation()
xtmp[1] = atom_coord[n][1];
xtmp[2] = atom_coord[n][2];
domain->remap(xtmp);
if (!domain->inside(xtmp))
error->one(FLERR,"Fix gcmc put atom outside box");
energy_after += energy(i,atom->type[i],rotation_molecule,xtmp);
n++;
}
@ -1121,6 +1130,8 @@ void FixGCMC::attempt_molecule_insertion()
xtmp[1] = atom_coord[i][1];
xtmp[2] = atom_coord[i][2];
domain->remap(xtmp);
if (!domain->inside(xtmp))
error->one(FLERR,"Fix gcmc put atom outside box");
procflag[i] = false;
if (xtmp[0] >= sublo[0] && xtmp[0] < subhi[0] &&
@ -1313,6 +1324,8 @@ void FixGCMC::attempt_atomic_translation_full()
coord[2] = x[i][2] + displace*rz;
}
}
if (!domain->inside(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
xtmp[0] = x[i][0];
xtmp[1] = x[i][1];
xtmp[2] = x[i][2];
@ -1426,6 +1439,9 @@ void FixGCMC::attempt_atomic_insertion_full()
coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
}
if (!domain->inside(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
int proc_flag = 0;
if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
coord[1] >= sublo[1] && coord[1] < subhi[1] &&
@ -1540,6 +1556,8 @@ void FixGCMC::attempt_molecule_translation_full()
x[i][0] += com_displace[0];
x[i][1] += com_displace[1];
x[i][2] += com_displace[2];
if (!domain->inside(x[i]))
error->one(FLERR,"Fix gcmc put atom outside box");
}
}
@ -1621,6 +1639,8 @@ void FixGCMC::attempt_molecule_rotation_full()
x[i][2] += com[2];
image[i] = imagetmp;
domain->remap(x[i],image[i]);
if (!domain->inside(x[i]))
error->one(FLERR,"Fix gcmc put atom outside box");
n++;
}
}
@ -1787,6 +1807,8 @@ void FixGCMC::attempt_molecule_insertion_full()
xtmp[2] += com_coord[2];
domain->remap(xtmp);
if (!domain->inside(xtmp))
error->one(FLERR,"Fix gcmc put atom outside box");
if (xtmp[0] >= sublo[0] && xtmp[0] < subhi[0] &&
xtmp[1] >= sublo[1] && xtmp[1] < subhi[1] &&