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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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53
src/fix_shake.cpp
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@ -219,9 +219,9 @@ FixShake::~FixShake()
// delete locally stored arrays
memory->sfree(shake_flag);
memory->destroy_2d_int_array(shake_atom);
memory->destroy_2d_int_array(shake_type);
memory->destroy_2d_double_array(xshake);
memory->destroy(shake_atom);
memory->destroy(shake_type);
memory->destroy(xshake);
delete [] bond_flag;
delete [] angle_flag;
@ -659,20 +659,15 @@ void FixShake::find_clusters()
memory->smalloc(nlocal*sizeof(double),"shake:npartner");
int *nshake = (int *)
memory->smalloc(nlocal*sizeof(double),"shake:nshake");
int **partner_tag =
memory->create_2d_int_array(nlocal,max,"shake:partner_tag");
int **partner_mask =
memory->create_2d_int_array(nlocal,max,"shake:partner_mask");
int **partner_type =
memory->create_2d_int_array(nlocal,max,"shake:partner_type");
int **partner_massflag =
memory->create_2d_int_array(nlocal,max,"shake:partner_massflag");
int **partner_bondtype =
memory->create_2d_int_array(nlocal,max,"shake:partner_bondtype");
int **partner_shake =
memory->create_2d_int_array(nlocal,max,"shake:partner_shake");
int **partner_nshake =
memory->create_2d_int_array(nlocal,max,"shake:partner_nshake");
int **partner_tag,**partner_mask,**partner_type,**partner_massflag;
int ** partner_bondtype,**partner_shake,**partner_nshake;
memory->create(partner_tag,nlocal,max,"shake:partner_tag");
memory->create(partner_mask,nlocal,max,"shake:partner_mask");
memory->create(partner_type,nlocal,max,"shake:partner_type");
memory->create(partner_massflag,nlocal,max,"shake:partner_massflag");
memory->create(partner_bondtype,nlocal,max,"shake:partner_bondtype");
memory->create(partner_shake,nlocal,max,"shake:partner_shake");
memory->create(partner_nshake,nlocal,max,"shake:partner_nshake");
// -----------------------------------------------------
// set npartner and partner_tag from special arrays
@ -1121,13 +1116,13 @@ void FixShake::find_clusters()
memory->sfree(npartner);
memory->sfree(nshake);
memory->destroy_2d_int_array(partner_tag);
memory->destroy_2d_int_array(partner_mask);
memory->destroy_2d_int_array(partner_type);
memory->destroy_2d_int_array(partner_massflag);
memory->destroy_2d_int_array(partner_bondtype);
memory->destroy_2d_int_array(partner_shake);
memory->destroy_2d_int_array(partner_nshake);
memory->destroy(partner_tag);
memory->destroy(partner_mask);
memory->destroy(partner_type);
memory->destroy(partner_massflag);
memory->destroy(partner_bondtype);
memory->destroy(partner_shake);
memory->destroy(partner_nshake);
// -----------------------------------------------------
// set bond_type and angle_type negative for SHAKE clusters
@ -2244,12 +2239,10 @@ void FixShake::grow_arrays(int nmax)
{
shake_flag = (int *)
memory->srealloc(shake_flag,nmax*sizeof(int),"shake:shake_flag");
shake_atom =
memory->grow_2d_int_array(shake_atom,nmax,4,"shake:shake_atom");
shake_type =
memory->grow_2d_int_array(shake_type,nmax,3,"shake:shake_type");
memory->destroy_2d_double_array(xshake);
xshake = memory->create_2d_double_array(nmax,3,"shake:xshake");
memory->grow(shake_atom,nmax,4,"shake:shake_atom");
memory->grow(shake_type,nmax,3,"shake:shake_type");
memory->destroy(xshake);
memory->create(xshake,nmax,3,"shake:xshake");
}
/* ----------------------------------------------------------------------