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

Cleaning up peratom variables, adding peratom variables to fix rheo/interface

Browse Source
This commit is contained in:
jtclemm
2023-04-12 17:05:05 -06:00
parent 79ddd1445f
commit 986cfd6641
18 changed files with 184 additions and 180 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/RHEO/compute_rheo_vshift.cpp
View File

@ -21,7 +21,6 @@
#include "atom.h"
#include "comm.h"
#include "compute_rheo_interface.h"
#include "compute_rheo_grad.h"
#include "compute_rheo_kernel.h"
#include "domain.h"
#include "error.h"
@ -37,8 +36,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeRHEOVShift::ComputeRHEOVShift(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), vshift(nullptr), fix_rheo(nullptr), compute_kernel(nullptr),
compute_grad(nullptr), compute_surface(nullptr), compute_interface(nullptr)
Compute(lmp, narg, arg), vshift(nullptr), fix_rheo(nullptr), fix_rheo(nullptr),
compute_kernel(nullptr), compute_interface(nullptr)
{
if (narg != 3) error->all(FLERR,"Illegal compute RHEO/VShift command");
@ -51,11 +50,12 @@ ComputeRHEOVShift::ComputeRHEOVShift(LAMMPS *lmp, int narg, char **arg) :
// Manually grow if nmax_old exceeded
int tmp1, tmp2;
index_vshift = atom->find_custom("rheo_vshift", tmp1, tmp2);
if (index_vshift == -1) {
index_vshift = atom->add_custom("rheo_vshift", 1, 3);
int index = atom->find_custom("rheo_vshift", tmp1, tmp2);
if (index == -1) {
index = atom->add_custom("rheo_vshift", 1, 3);
nmax_old = atom->nmax;
}
vshift = atom->dvector[index];
}
/* ---------------------------------------------------------------------- */
@ -65,7 +65,7 @@ ComputeRHEOVShift::~ComputeRHEOVShift()
// Remove custom property if it exists
int tmp1, tmp2, index;
index = atom->find_custom("rheo_vshift", tmp1, tmp2);
if (index != -1) atom->remove_custom(index_vshift, 1, 3);
if (index != -1) atom->remove_custom(index, 1, 3);
}
@ -80,7 +80,6 @@ void ComputeRHEOVShift::init()
surface_flag = 1;
compute_kernel = fix_rheo->compute_kernel;
compute_grad = fix_rheo->compute_grad;
compute_interface = fix_rheo->compute_interface;
cut = fix_rheo->cut;
@ -119,7 +118,6 @@ void ComputeRHEOVShift::compute_peratom()
int *surface = atom->surface;
double *rho = atom->rho;
double *mass = atom->mass;
double **vshift = atom->darray[index_vshift];
int newton_pair = force->newton_pair;
inum = list->inum;
@ -127,7 +125,6 @@ void ComputeRHEOVShift::compute_peratom()
numneigh = list->numneigh;
firstneigh = list->firstneigh;
if (nmax_old < atom->nmax)
memory->grow(vshift, atom->nmax, 3, "atom:rheo_vshift");
nmax_old = atom->nmax;
@ -232,9 +229,9 @@ void ComputeRHEOVShift::correct_surfaces()
int nlocal = atom->nlocal;
int i, a, b;
int dim = domain->dimension;
double **vshift = atom->darray[index_vshift];
int tmp1, tmp2;
define after surf
int index_nsurf = atom->find_custom("rheo_nsurf", tmp1, tmp2);
if (index_nsurf == -1) error->all(FLERR, "Cannot find rheo nsurf");
double **nsurf = atom->darray[index_nsurf];
@ -268,7 +265,6 @@ void ComputeRHEOVShift::correct_surfaces()
int ComputeRHEOVShift::pack_reverse_comm(int n, int first, double *buf)
{
int i,m,last;
double **vshift = atom->darray[index_vshift];
m = 0;
last = first + n;
@ -285,7 +281,6 @@ int ComputeRHEOVShift::pack_reverse_comm(int n, int first, double *buf)
void ComputeRHEOVShift::unpack_reverse_comm(int n, int *list, double *buf)
{
int i,j,m;
double **vshift = atom->darray[index_vshift];
m = 0;
for (i = 0; i < n; i++) {