jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Allowed non-full_energy with triclinic 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-12-11 23:15:38 +00:00
parent 762f48e528
commit 921bcfb12d
2 changed files with 30 additions and 28 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
src/MC/fix_gcmc.cpp
View File

@ -392,8 +392,7 @@ void FixGCMC::init()
(force->pair == NULL) || (force->pair == NULL) ||
(force->pair->single_enable == 0) || (force->pair->single_enable == 0) ||
(force->pair_match("hybrid",0)) || (force->pair_match("hybrid",0)) ||
(force->pair_match("eam",0)) || (force->pair_match("eam",0))
(triclinic == 1)
) { ) {
full_flag = true; full_flag = true;
if (comm->me == 0) if (comm->me == 0)
@ -643,8 +642,8 @@ void FixGCMC::pre_exchange()
int random_int_fraction = int random_int_fraction =
static_cast<int>(random_equal->uniform()*ncycles) + 1; static_cast<int>(random_equal->uniform()*ncycles) + 1;
if (random_int_fraction <= nmcmoves) { if (random_int_fraction <= nmcmoves) {
if (random_equal->uniform() < 0.5) attempt_molecule_translation_full(); if (random_equal->uniform() < 0.5) attempt_molecule_translation_full();
else attempt_molecule_rotation_full(); else attempt_molecule_rotation_full();
} else { } else {
if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full(); if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
else attempt_molecule_insertion_full(); else attempt_molecule_insertion_full();
@ -662,12 +661,12 @@ void FixGCMC::pre_exchange()
} }
} }
} }
if (triclinic) domain->x2lamda(atom->nlocal); if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc(); domain->pbc();
comm->exchange(); comm->exchange();
atom->nghost = 0; atom->nghost = 0;
comm->borders(); comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
} else { } else {

47
src/domain.cpp
View File

@ -599,28 +599,30 @@ void Domain::pbc()
int Domain::inside(double* x) int Domain::inside(double* x)
{ {
double *lo,*hi; double *lo,*hi;
double delta[3]; double lamda[3];
if (triclinic == 0) { if (triclinic == 0) {
lo = boxlo; lo = boxlo;
hi = boxhi; hi = boxhi;
if (x[0] < lo[0] || x[0] >= hi[0] ||
x[1] < lo[1] || x[1] >= hi[1] ||
x[2] < lo[2] || x[2] >= hi[2]) return 0;
else return 1;
} else { } else {
lo = boxlo_lamda; lo = boxlo_lamda;
hi = boxhi_lamda; hi = boxhi_lamda;
delta[0] = x[0] - boxlo[0]; x2lamda(x,lamda);
delta[1] = x[1] - boxlo[1];
delta[2] = x[2] - boxlo[2];
x[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2]; if (lamda[0] < lo[0] || lamda[0] >= hi[0] ||
x[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2]; lamda[1] < lo[1] || lamda[1] >= hi[1] ||
x[2] = h_inv[2]*delta[2]; lamda[2] < lo[2] || lamda[2] >= hi[2]) return 0;
else return 1;
} }
if (x[0] < lo[0] || x[0] >= hi[0] ||
x[1] < lo[1] || x[1] >= hi[1] ||
x[2] < lo[2] || x[2] >= hi[2]) return 0;
else return 1;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -631,30 +633,31 @@ int Domain::inside(double* x)
int Domain::inside_nonperiodic(double* x) int Domain::inside_nonperiodic(double* x)
{ {
double *lo,*hi; double *lo,*hi;
double delta[3]; double lamda[3];
if (xperiodic && yperiodic && zperiodic) return 1; if (xperiodic && yperiodic && zperiodic) return 1;
if (triclinic == 0) { if (triclinic == 0) {
lo = boxlo; lo = boxlo;
hi = boxhi; hi = boxhi;
if (!xperiodic && (x[0] < lo[0] || x[0] >= hi[0])) return 0;
if (!yperiodic && (x[1] < lo[1] || x[1] >= hi[1])) return 0;
if (!zperiodic && (x[2] < lo[2] || x[2] >= hi[2])) return 0;
return 1;
} else { } else {
lo = boxlo_lamda; lo = boxlo_lamda;
hi = boxhi_lamda; hi = boxhi_lamda;
delta[0] = x[0] - boxlo[0]; x2lamda(x,lamda);
delta[1] = x[1] - boxlo[1];
delta[2] = x[2] - boxlo[2];
x[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2]; if (!xperiodic && (lamda[0] < lo[0] || lamda[0] >= hi[0])) return 0;
x[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2]; if (!yperiodic && (lamda[1] < lo[1] || lamda[1] >= hi[1])) return 0;
x[2] = h_inv[2]*delta[2]; if (!zperiodic && (lamda[2] < lo[2] || lamda[2] >= hi[2])) return 0;
return 1;
} }
if (!xperiodic && (x[0] < lo[0] || x[0] >= hi[0])) return 0;
if (!yperiodic && (x[1] < lo[1] || x[1] >= hi[1])) return 0;
if (!zperiodic && (x[2] < lo[2] || x[2] >= hi[2])) return 0;
return 1;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------