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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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57
src/atom_vec_body.cpp
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@ -57,10 +57,6 @@ AtomVecBody::AtomVecBody(LAMMPS *lmp) : AtomVec(lmp)
bptr = NULL;
nargcopy = 0;
argcopy = NULL;
copyflag = 1;
if (sizeof(double) == sizeof(int)) intdoubleratio = 1;
else if (sizeof(double) == 2*sizeof(int)) intdoubleratio = 2;
else error->all(FLERR,"Internal error in atom_style body");
@ -78,9 +74,6 @@ AtomVecBody::~AtomVecBody()
memory->sfree(bonus);
delete bptr;
for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
delete [] argcopy;
}
/* ----------------------------------------------------------------------
@ -89,7 +82,7 @@ AtomVecBody::~AtomVecBody()
set size_forward and size_border to max sizes
------------------------------------------------------------------------- */
void AtomVecBody::settings(int narg, char **arg)
void AtomVecBody::process_args(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Invalid atom_style body command");
@ -114,19 +107,6 @@ void AtomVecBody::settings(int narg, char **arg)
size_forward = 7 + bptr->size_forward;
size_border = 16 + bptr->size_border;
// make copy of args if called externally, so can write to restart file
// make no copy of args if called from read_restart()
if (copyflag) {
nargcopy = narg;
argcopy = new char*[nargcopy];
for (int i = 0; i < nargcopy; i++) {
int n = strlen(arg[i]) + 1;
argcopy[i] = new char[n];
strcpy(argcopy[i],arg[i]);
}
}
}
/* ----------------------------------------------------------------------
@ -1229,41 +1209,6 @@ int AtomVecBody::unpack_restart(double *buf)
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecBody::write_restart_settings(FILE *fp)
{
fwrite(&nargcopy,sizeof(int),1,fp);
for (int i = 0; i < nargcopy; i++) {
int n = strlen(argcopy[i]) + 1;
fwrite(&n,sizeof(int),1,fp);
fwrite(argcopy[i],sizeof(char),n,fp);
}
}
/* ---------------------------------------------------------------------- */
void AtomVecBody::read_restart_settings(FILE *fp)
{
int n;
int me = comm->me;
if (me == 0) fread(&nargcopy,sizeof(int),1,fp);
MPI_Bcast(&nargcopy,1,MPI_INT,0,world);
argcopy = new char*[nargcopy];
for (int i = 0; i < nargcopy; i++) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
argcopy[i] = new char[n];
if (me == 0) fread(argcopy[i],sizeof(char),n,fp);
MPI_Bcast(argcopy[i],n,MPI_CHAR,0,world);
}
copyflag = 0;
settings(nargcopy,argcopy);
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
set other values to defaults