ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

added functionity to lib interface

Browse Source
This commit is contained in:
Steve Plimpton
2016-12-13 16:22:17 -07:00
parent fb3f597f41
commit ae5764beac
28 changed files with 386 additions and 160 deletions
Download Patch File Download Diff File Expand all files Collapse all files

26
src/compute_pair_local.cpp
View File

@ -37,7 +37,7 @@ enum{TYPE,RADIUS};
ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
pstyle(NULL), pindex(NULL)
pstyle(NULL), pindex(NULL), vlocal(NULL), alocal(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal compute pair/local command");
@ -97,14 +97,16 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
if (pstyle[i] != DIST) singleflag = 1;
nmax = 0;
vlocal = NULL;
alocal = NULL;
}
/* ---------------------------------------------------------------------- */
ComputePairLocal::~ComputePairLocal()
{
memory->destroy(vector);
memory->destroy(array);
memory->destroy(vlocal);
memory->destroy(alocal);
delete [] pstyle;
delete [] pindex;
}
@ -254,8 +256,8 @@ int ComputePairLocal::compute_pairs(int flag)
eng = pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
else eng = fpair = 0.0;
if (nvalues == 1) ptr = &vector[m];
else ptr = array[m];
if (nvalues == 1) ptr = &vlocal[m];
else ptr = alocal[m];
for (n = 0; n < nvalues; n++) {
switch (pstyle[n]) {
@ -295,18 +297,18 @@ int ComputePairLocal::compute_pairs(int flag)
void ComputePairLocal::reallocate(int n)
{
// grow vector or array and indices array
// grow vector_local or array_local
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
memory->destroy(vector);
memory->create(vector,nmax,"pair/local:vector");
vector_local = vector;
memory->destroy(vlocal);
memory->create(vlocal,nmax,"pair/local:vector_local");
vector_local = vlocal;
} else {
memory->destroy(array);
memory->create(array,nmax,nvalues,"pair/local:array");
array_local = array;
memory->destroy(alocal);
memory->create(alocal,nmax,nvalues,"pair/local:array_local");
array_local = alocal;
}
}