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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@825 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-08-29 14:13:13 +00:00
parent 47ab6cedf9
commit bebd120a72
2 changed files with 21 additions and 3 deletions
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23
src/POEMS/fix_poems.cpp
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@ -313,6 +313,7 @@ int FixPOEMS::setmask()
int mask = 0;
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
mask |= PRE_NEIGHBOR;
mask |= POST_FORCE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
@ -806,6 +807,22 @@ void FixPOEMS::final_integrate_respa(int ilevel)
final_integrate();
}
/* ----------------------------------------------------------------------
remap xcm of each rigid body back into periodic simulation box
done during pre_neighbor so will be after call to pbc()
and after fix_deform::pre_exchange() may have flipped box
if don't do this, then atoms of a body which drifts far away
from a triclinic box will be remapped back into box
with huge displacements when the box tilt changes via set_x()
NOTE: cannot do this by changing xcm of each body in cluster
or even 1st body in cluster
b/c POEMS library does not see xcm but only sets xcm
so remap needs to be coordinated with POEMS library
thus this routine does nothing for now
------------------------------------------------------------------------- */
void FixPOEMS::pre_neighbor() {}
/* ----------------------------------------------------------------------
count # of degrees-of-freedom removed by fix_poems for atoms in igroup
------------------------------------------------------------------------- */
@ -861,9 +878,9 @@ int FixPOEMS::dof(int igroup)
flag = 0/1 means map from box to lamda coords or vice versa
NOTE: cannot do this by changing xcm of each body in cluster
or even 1st body in cluster
b/c POEMS does not see xcm but only sets xcm
so dilation needs to be coordinated with POEMS
this routine does nothing for now
b/c POEMS library does not see xcm but only sets xcm
so deform needs to be coordinated with POEMS library
thus this routine does nothing for now
------------------------------------------------------------------------- */
void FixPOEMS::deform(int flag) {}

1
src/POEMS/fix_poems.h
View File

@ -38,6 +38,7 @@ class FixPOEMS : public Fix {
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void pre_neighbor();
int dof(int);
void deform(int);