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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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29
src/special.cpp
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@ -39,9 +39,9 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
Special::~Special()
{
memory->destroy_2d_int_array(onetwo);
memory->destroy_2d_int_array(onethree);
memory->destroy_2d_int_array(onefour);
memory->destroy(onetwo);
memory->destroy(onethree);
memory->destroy(onefour);
}
/* ----------------------------------------------------------------------
@ -152,7 +152,7 @@ void Special::build()
if (logfile) fprintf(logfile," %d = max # of 1-2 neighbors\n",maxall);
}
onetwo = memory->create_2d_int_array(nlocal,maxall,"special:onetwo");
memory->create(onetwo,nlocal,maxall,"special:onetwo");
// count = accumulating counter
@ -303,7 +303,7 @@ void Special::build()
if (logfile) fprintf(logfile," %d = max # of 1-3 neighbors\n",maxall);
}
onethree = memory->create_2d_int_array(nlocal,maxall,"special:onethree");
memory->create(onethree,nlocal,maxall,"special:onethree");
// nbufmax = largest buffer needed to hold info from any proc
// info for each atom = 4 scalars + list of 1-2 neighs + list of 1-3 neighs
@ -470,7 +470,7 @@ void Special::build()
if (logfile) fprintf(logfile," %d = max # of 1-4 neighbors\n",maxall);
}
onefour = memory->create_2d_int_array(nlocal,maxall,"special:onefour");
memory->create(onefour,nlocal,maxall,"special:onefour");
// nbufmax = largest buffer needed to hold info from any proc
// info for each atom = 3 scalars + list of 1-3 neighs + list of 1-4 neighs
@ -637,10 +637,9 @@ void Special::combine()
fprintf(logfile," %d = max # of special neighbors\n",atom->maxspecial);
}
memory->destroy_2d_int_array(atom->special);
memory->destroy(atom->special);
atom->special =
memory->create_2d_int_array(atom->nmax,atom->maxspecial,"atom:special");
memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
atom->avec->grow_reset();
int **special = atom->special;
@ -747,8 +746,8 @@ void Special::angle_trim()
int maxcount = 0;
for (i = 0; i < nlocal; i++)
maxcount = MAX(maxcount,nspecial[i][1]-nspecial[i][0]);
int **dflag =
memory->create_2d_int_array(nlocal,maxcount,"special::dflag");
int **dflag;
memory->create(dflag,nlocal,maxcount,"special::dflag");
for (i = 0; i < nlocal; i++) {
n = nspecial[i][1] - nspecial[i][0];
@ -842,7 +841,7 @@ void Special::angle_trim()
// clean up
memory->destroy_2d_int_array(dflag);
memory->destroy(dflag);
delete [] buf;
delete [] bufcopy;
@ -922,8 +921,8 @@ void Special::dihedral_trim()
int maxcount = 0;
for (i = 0; i < nlocal; i++)
maxcount = MAX(maxcount,nspecial[i][2]-nspecial[i][1]);
int **dflag =
memory->create_2d_int_array(nlocal,maxcount,"special::dflag");
int **dflag;
memory->create(dflag,nlocal,maxcount,"special::dflag");
for (i = 0; i < nlocal; i++) {
n = nspecial[i][2] - nspecial[i][1];
@ -1003,7 +1002,7 @@ void Special::dihedral_trim()
// clean up
memory->destroy_2d_int_array(dflag);
memory->destroy(dflag);
delete [] buf;
delete [] bufcopy;