Completed serial version with PBC, but incorrect
This commit is contained in:
Aidan Thompson
@ -18,169 +18,218 @@
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#include "update.h"
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#include "modify.h"
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#include "domain.h"
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#include "force.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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enum{ONCE,NFREQ,EVERY};
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/* ---------------------------------------------------------------------- */
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ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg),
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idchunk(NULL), masstotal(NULL), massproc(NULL), com(NULL), comall(NULL)
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command");
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if (narg < 6) error->all(FLERR,"Illegal compute grid command");
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array_flag = 1;
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size_array_cols = 3;
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size_array_cols = 0;
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size_array_rows = 0;
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size_array_rows_variable = 1;
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extarray = 0;
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extarray = 1;
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// ID of compute chunk/atom
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int iarg0 = 3;
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int iarg = iarg0;
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if (strcmp(arg[iarg],"grid") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal compute grid command");
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nx = force->inumeric(FLERR,arg[iarg+1]);
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ny = force->inumeric(FLERR,arg[iarg+2]);
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nz = force->inumeric(FLERR,arg[iarg+3]);
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if (nx <= 0 || ny <= 0 || nz <= 0)
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error->all(FLERR,"All grid dimensions must be positive");
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iarg += 4;
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} else error->all(FLERR,"Illegal compute grid command");
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int n = strlen(arg[3]) + 1;
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idchunk = new char[n];
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strcpy(idchunk,arg[3]);
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nargbase = iarg - iarg0;
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init();
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// chunk-based data
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nchunk = 1;
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maxchunk = 0;
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allocate();
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firstflag = massneed = 1;
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size_array_rows = nx*ny*nz;
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}
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/* ---------------------------------------------------------------------- */
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ComputeGrid::~ComputeGrid()
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{
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delete [] idchunk;
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(com);
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memory->destroy(comall);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeGrid::init()
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{
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int icompute = modify->find_compute(idchunk);
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if (icompute < 0)
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error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
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cchunk = (ComputeChunkAtom *) modify->compute[icompute];
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if (strcmp(cchunk->style,"chunk/atom") != 0)
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error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeGrid::setup()
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{
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// one-time calculation of per-chunk mass
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// done in setup, so that ComputeChunkAtom::setup() is already called
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// calculate grid layout
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if (firstflag && cchunk->idsflag == ONCE) {
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compute_array();
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firstflag = massneed = 0;
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triclinic = domain->triclinic;
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if (triclinic == 0) {
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prd = domain->prd;
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boxlo = domain->boxlo;
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} else {
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prd = domain->prd_lamda;
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boxlo = domain->boxlo_lamda;
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}
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double xprd = prd[0];
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double yprd = prd[1];
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double zprd = prd[2];
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delxinv = nx/xprd;
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delyinv = ny/yprd;
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delzinv = nz/zprd;
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delx = 1.0/delxinv;
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dely = 1.0/delyinv;
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delz = 1.0/delzinv;
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// sufficient conditions for stencil bounding rcut
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// require |delz*mz|^2 <= rcut^2
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// require |dely*my|^2 <= rcut^2 + |delyz*mz_max|^2
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// require |delx*mx|^2 <= rcut^2 + |delxz*mz_max|^2 + |delxy*my_max|^2
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double delxy = domain->xy/ny;
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double delxz = domain->xz/nz;
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double delyz = domain->yz/nz;
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if (!triclinic) {
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mz = cutmax*delzinv + 1;
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my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinv + 1;
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mx = sqrt(cutmax*cutmax + pow(delxz*mz,2)
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+ pow(delxy*my,2))*delxinv + 1;
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} else {
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double delxinvtmp = nx/domain->xprd;
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double delyinvtmp = ny/domain->yprd;
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double delzinvtmp = nz/domain->zprd;
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mz = cutmax*delzinvtmp + 1;
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my = sqrt(cutmax*cutmax + pow(delyz*mz,2))*delyinvtmp + 1;
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mx = sqrt(cutmax*cutmax + pow(delxz*mz,2)
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+ pow(delxy*my,2))*delxinvtmp + 1;
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}
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printf("mx = %d\n",mx);
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printf("my = %d\n",my);
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printf("mz = %d\n",mz);
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// size global grid to accomodate periodic interactions
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nxfull = nx + 2*mx;
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nyfull = ny + 2*my;
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nzfull = nz + 2*mz;
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nxyfull = nxfull * nyfull;
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printf("nxfull = %d\n",nxfull);
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printf("nyfull = %d\n",nyfull);
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printf("nzfull = %d\n",nzfull);
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x0full = boxlo[0] - mx*delx;
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y0full = boxlo[1] - my*dely;
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z0full = boxlo[2] - mz*delz;
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allocate();
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}
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/* ---------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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convert grid index to box coords
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------------------------------------------------------------------------- */
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void ComputeGrid::compute_array()
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void ComputeGrid::igridfull2x(int igrid, double *x)
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{
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int index;
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double massone;
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double unwrap[3];
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int iz = igrid / nxyfull;
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igrid -= iz*nxyfull;
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int iy = igrid / nxfull;
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igrid -= igrid*nxfull;
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int ix = igrid;
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invoked_array = update->ntimestep;
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x[0] = x0full+ix*delx;
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x[1] = y0full+iy*dely;
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x[2] = z0full+iz*delz;
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// compute chunk/atom assigns atoms to chunk IDs
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// extract ichunk index vector from compute
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// ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
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if (triclinic) domain->lamda2x(x, x);
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nchunk = cchunk->setup_chunks();
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cchunk->compute_ichunk();
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int *ichunk = cchunk->ichunk;
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}
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if (nchunk > maxchunk) allocate();
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size_array_rows = nchunk;
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/* ----------------------------------------------------------------------
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gather global array from full grid
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------------------------------------------------------------------------- */
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// zero local per-chunk values
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void ComputeGrid::gather_global_array()
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{
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int iarray;
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memset(&array[0][0],0,size_array_rows*size_array_cols*sizeof(double));
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for (int i = 0; i < nchunk; i++)
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com[i][0] = com[i][1] = com[i][2] = 0.0;
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if (massneed)
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for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
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for (int igrid = 0; igrid < ngridfull; igrid++) {
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// compute COM for each chunk
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// inefficient, should exploit shared ix structure
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double **x = atom->x;
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int *mask = atom->mask;
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int *type = atom->type;
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imageint *image = atom->image;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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index = ichunk[i]-1;
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if (index < 0) continue;
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if (rmass) massone = rmass[i];
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else massone = mass[type[i]];
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domain->unmap(x[i],image[i],unwrap);
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com[index][0] += unwrap[0] * massone;
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com[index][1] += unwrap[1] * massone;
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com[index][2] += unwrap[2] * massone;
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if (massneed) massproc[index] += massone;
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}
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MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
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if (massneed)
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MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
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for (int i = 0; i < nchunk; i++) {
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if (masstotal[i] > 0.0) {
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comall[i][0] /= masstotal[i];
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comall[i][1] /= masstotal[i];
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comall[i][2] /= masstotal[i];
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} else comall[i][0] = comall[i][1] = comall[i][2] = 0.0;
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iarray = igridfull2iarray(igrid);
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for (int icol = 0; icol < size_array_cols; icol++)
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array[iarray][icol] += gridfull[igrid][icol];
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}
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}
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/* ----------------------------------------------------------------------
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free and reallocate per-chunk arrays
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convert full grid index to compute array index
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inefficient, should exploit shared ix structure
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------------------------------------------------------------------------- */
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int ComputeGrid::igridfull2iarray(int igrid)
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{
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int iz = igrid / nxyfull;
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igrid -= iz*nxyfull;
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int iy = igrid / nxfull;
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igrid -= igrid*nxfull;
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int ix = igrid;
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ix -= mx;
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iy -= my;
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iz -= mz;
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while (ix < 0) ix += nx;
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while (iy < 0) iy += ny;
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while (iz < 0) iz += nz;
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while (ix >= nx) ix -= nx;
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while (iy >= ny) iy -= ny;
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while (iz >= nz) iz -= nz;
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int iarray = (iz * ny + iy) * nx + ix;
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return iarray;
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}
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/* ----------------------------------------------------------------------
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free and reallocate arrays
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------------------------------------------------------------------------- */
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void ComputeGrid::allocate()
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{
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(com);
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memory->destroy(comall);
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maxchunk = nchunk;
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memory->create(massproc,maxchunk,"com/chunk:massproc");
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memory->create(masstotal,maxchunk,"com/chunk:masstotal");
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memory->create(com,maxchunk,3,"com/chunk:com");
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memory->create(comall,maxchunk,3,"com/chunk:comall");
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array = comall;
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}
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ngridfull = nxfull*nyfull*nzfull;
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// grow global array if necessary
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memory->destroy(array);
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memory->create(array,size_array_rows,size_array_cols,"sna/grid:array");
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memory->create(gridfull,ngridfull,size_array_cols,"sna/grid:gridfull");
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}
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/* ----------------------------------------------------------------------
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memory usage of local data
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------------------------------------------------------------------------- */
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double ComputeGrid::memory_usage()
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{
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double bytes = (bigint) maxchunk * 2 * sizeof(double);
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bytes += (bigint) maxchunk * 2*3 * sizeof(double);
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return bytes;
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int nbytes = 0;
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return nbytes;
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}
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@ -11,12 +11,6 @@
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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ComputeStyle(grid,ComputeGrid)
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#else
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#ifndef LMP_COMPUTE_GRID_H
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#define LMP_COMPUTE_GRID_H
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@ -26,36 +20,39 @@ namespace LAMMPS_NS {
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class ComputeGrid : public Compute {
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public:
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char *idchunk; // fields accessed by other classes
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double *masstotal;
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ComputeGrid(class LAMMPS *, int, char **);
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~ComputeGrid();
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virtual ~ComputeGrid();
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void init();
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void setup();
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void compute_array();
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void lock_enable();
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void lock_disable();
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int lock_length();
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void lock(class Fix *, bigint, bigint);
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void unlock(class Fix *);
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virtual void compute_array() = 0;
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double memory_usage();
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protected:
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int nx, ny, nz; // grid dimensions
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int nxfull, nyfull, nzfull; // grid dimensions with ghost points
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int nxyfull; // nx_full*ny_full
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int ngridfull; // number of full grid points
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double **gridfull; // full grid points
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int mx, my, mz; // cutmax stencil dimensions
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int triclinic; // triclinic flag
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double *boxlo, *prd; // box info (units real/ortho or reduced/tri)
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double delxinv,delyinv,delzinv; // inverse grid spacing
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double delx,dely,delz; // grid spacing
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double x0full, y0full, z0full; // origin of full grid
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int nargbase; // number of base class args
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double cutmax; // largest cutoff distance
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virtual void allocate();
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void igridfull2x(int, double*); // convert full grid point to coord
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void gather_global_array(); // gather global array from full grid
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int igridfull2iarray(int); // convert full grid index to compute array index
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private:
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int nchunk,maxchunk;
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int firstflag,massneed;
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double *massproc;
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double **com,**comall;
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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@ -11,6 +11,7 @@
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "compute_grid.h"
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#include "compute_sna_grid.h"
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#include <cstring>
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#include <cstdlib>
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@ -30,7 +31,7 @@
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using namespace LAMMPS_NS;
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ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
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ComputeGrid(lmp, narg, arg), cutsq(NULL), list(NULL), sna(NULL),
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radelem(NULL), wjelem(NULL)
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{
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double rmin0, rfac0;
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@ -38,6 +39,13 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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radelem = NULL;
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wjelem = NULL;
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// skip over arguments used by base class
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// so that argument positions are identical to
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// regular per-atom compute
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arg += nargbase;
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narg -= nargbase;
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int ntypes = atom->ntypes;
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int nargmin = 6+2*ntypes;
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@ -58,6 +66,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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rcutfac = atof(arg[3]);
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rfac0 = atof(arg[4]);
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twojmax = atoi(arg[5]);
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printf("rcutfac = %g rfac0 = %g twojmax = %d\n",rcutfac, rfac0, twojmax);
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for(int i = 0; i < ntypes; i++)
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radelem[i+1] = atof(arg[6+i]);
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@ -73,6 +82,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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cut = 2.0*radelem[i]*rcutfac;
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if (cut > cutmax) cutmax = cut;
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cutsq[i][i] = cut*cut;
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printf("i = %d cutsq[i][i] = %g\n",i,cutsq[i][i]);
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for(int j = i+1; j <= ntypes; j++) {
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cut = (radelem[i]+radelem[j])*rcutfac;
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cutsq[i][j] = cutsq[j][i] = cut*cut;
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@ -84,6 +94,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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int iarg = nargmin;
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while (iarg < narg) {
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printf("iarg = %d arg = %s\n",iarg, arg[iarg]);
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if (strcmp(arg[iarg],"rmin0") == 0) {
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if (iarg+2 > narg)
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error->all(FLERR,"Illegal compute sna/grid command");
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@ -105,18 +116,19 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
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quadraticflag = atoi(arg[iarg+1]);
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iarg += 2;
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} else error->all(FLERR,"Illegal compute sna/grid command");
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}
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printf("rmin0 = %g, bzeroflag = %d, quadraticflag = %d\n",
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rmin0, bzeroflag, quadraticflag);
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snaptr = new SNA(lmp,rfac0,twojmax,
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rmin0,switchflag,bzeroflag);
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ncoeff = snaptr->ncoeff;
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size_peratom_cols = ncoeff;
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if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
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peratom_flag = 1;
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nmax = 0;
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sna = NULL;
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size_array_cols = ncoeff;
|
||||
if (quadraticflag) size_array_cols += (ncoeff*(ncoeff+1))/2;
|
||||
array_flag = 1;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -166,101 +178,101 @@ void ComputeSNAGrid::init_list(int /*id*/, NeighList *ptr)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputeSNAGrid::compute_pergrid()
|
||||
void ComputeSNAGrid::compute_array()
|
||||
{
|
||||
invoked_peratom = update->ntimestep;
|
||||
invoked_array = update->ntimestep;
|
||||
|
||||
// grow sna array if necessary
|
||||
// // invoke full neighbor list (will copy or build if necessary)
|
||||
|
||||
if (atom->nmax > nmax) {
|
||||
memory->destroy(sna);
|
||||
nmax = atom->nmax;
|
||||
memory->create(sna,nmax,size_peratom_cols,"sna/grid:sna");
|
||||
array_atom = sna;
|
||||
}
|
||||
// neighbor->build_one(list);
|
||||
|
||||
// invoke full neighbor list (will copy or build if necessary)
|
||||
// const int inum = list->inum;
|
||||
// const int* const ilist = list->ilist;
|
||||
// const int* const numneigh = list->numneigh;
|
||||
// int** const firstneigh = list->firstneigh;
|
||||
|
||||
neighbor->build_one(list);
|
||||
|
||||
const int inum = list->inum;
|
||||
const int* const ilist = list->ilist;
|
||||
const int* const numneigh = list->numneigh;
|
||||
int** const firstneigh = list->firstneigh;
|
||||
int * const type = atom->type;
|
||||
|
||||
// compute sna for each atom in group
|
||||
// use full neighbor list to count atoms less than cutoff
|
||||
// compute sna for each gridpoint
|
||||
|
||||
double** const x = atom->x;
|
||||
const int* const mask = atom->mask;
|
||||
const int ntotal = atom->nlocal + atom->nghost;
|
||||
|
||||
for (int ii = 0; ii < inum; ii++) {
|
||||
const int i = ilist[ii];
|
||||
if (mask[i] & groupbit) {
|
||||
printf("ngridfull = %d\n",ngridfull);
|
||||
for (int igrid = 0; igrid < ngridfull; igrid++) {
|
||||
printf("igrid = %d\n",igrid);
|
||||
double rtmp[3];
|
||||
igridfull2x(igrid, rtmp);
|
||||
const double xtmp = rtmp[0];
|
||||
const double ytmp = rtmp[1];
|
||||
const double ztmp = rtmp[2];
|
||||
|
||||
const double xtmp = x[i][0];
|
||||
const double ytmp = x[i][1];
|
||||
const double ztmp = x[i][2];
|
||||
const int itype = type[i];
|
||||
const double radi = radelem[itype];
|
||||
const int* const jlist = firstneigh[i];
|
||||
const int jnum = numneigh[i];
|
||||
// rij[][3] = displacements between atom I and those neighbors
|
||||
// inside = indices of neighbors of I within cutoff
|
||||
// typej = types of neighbors of I within cutoff
|
||||
|
||||
// insure rij, inside, and typej are of size jnum
|
||||
int ninside = 0;
|
||||
for (int j = 0; j < ntotal; j++) {
|
||||
|
||||
snaptr->grow_rij(jnum);
|
||||
// check that j is in comute group
|
||||
|
||||
// rij[][3] = displacements between atom I and those neighbors
|
||||
// inside = indices of neighbors of I within cutoff
|
||||
// typej = types of neighbors of I within cutoff
|
||||
if (!(mask[j] & groupbit)) continue;
|
||||
|
||||
int ninside = 0;
|
||||
for (int jj = 0; jj < jnum; jj++) {
|
||||
int j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
// insure rij, inside, and typej are of size jnum
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
int jtype = type[j];
|
||||
if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
|
||||
snaptr->rij[ninside][0] = delx;
|
||||
snaptr->rij[ninside][1] = dely;
|
||||
snaptr->rij[ninside][2] = delz;
|
||||
snaptr->inside[ninside] = j;
|
||||
snaptr->wj[ninside] = wjelem[jtype];
|
||||
snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
|
||||
ninside++;
|
||||
}
|
||||
snaptr->grow_rij(ninside+1);
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
int jtype = type[j];
|
||||
if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
|
||||
printf("ninside = %d\n",ninside);
|
||||
snaptr->rij[ninside][0] = delx;
|
||||
snaptr->rij[ninside][1] = dely;
|
||||
snaptr->rij[ninside][2] = delz;
|
||||
snaptr->inside[ninside] = j;
|
||||
snaptr->wj[ninside] = wjelem[jtype];
|
||||
snaptr->rcutij[ninside] = 2.0*radelem[jtype]*rcutfac;
|
||||
ninside++;
|
||||
}
|
||||
}
|
||||
|
||||
snaptr->compute_ui(ninside);
|
||||
snaptr->compute_zi();
|
||||
snaptr->compute_bi();
|
||||
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
|
||||
sna[i][icoeff] = snaptr->blist[icoeff];
|
||||
if (quadraticflag) {
|
||||
int ncount = ncoeff;
|
||||
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
|
||||
double bi = snaptr->blist[icoeff];
|
||||
snaptr->compute_ui(ninside);
|
||||
snaptr->compute_zi();
|
||||
snaptr->compute_bi();
|
||||
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
|
||||
sna[igrid][icoeff] = snaptr->blist[icoeff];
|
||||
printf("igrid = %d B0 = %g\n",igrid,sna[igrid][0]);
|
||||
if (quadraticflag) {
|
||||
int ncount = ncoeff;
|
||||
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
|
||||
double bi = snaptr->blist[icoeff];
|
||||
|
||||
// diagonal element of quadratic matrix
|
||||
// diagonal element of quadratic matrix
|
||||
|
||||
sna[i][ncount++] = 0.5*bi*bi;
|
||||
sna[igrid][ncount++] = 0.5*bi*bi;
|
||||
|
||||
// upper-triangular elements of quadratic matrix
|
||||
// upper-triangular elements of quadratic matrix
|
||||
|
||||
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
|
||||
sna[i][ncount++] = bi*snaptr->blist[jcoeff];
|
||||
}
|
||||
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
|
||||
sna[igrid][ncount++] = bi*snaptr->blist[jcoeff];
|
||||
}
|
||||
} else {
|
||||
for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++)
|
||||
sna[i][icoeff] = 0.0;
|
||||
}
|
||||
}
|
||||
gather_global_array();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
allocate array in base class and then set up pointers
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeSNAGrid::allocate()
|
||||
{
|
||||
ComputeGrid::allocate();
|
||||
sna = gridfull;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -269,7 +281,7 @@ void ComputeSNAGrid::compute_pergrid()
|
||||
|
||||
double ComputeSNAGrid::memory_usage()
|
||||
{
|
||||
double bytes = nmax*size_peratom_cols * sizeof(double); // sna
|
||||
double bytes = size_array_rows*size_array_cols * sizeof(double); // grid
|
||||
bytes += snaptr->memory_usage(); // SNA object
|
||||
|
||||
return bytes;
|
||||
|
||||
@ -20,18 +20,19 @@ ComputeStyle(sna/grid,ComputeSNAGrid)
|
||||
#ifndef LMP_COMPUTE_SNA_GRID_H
|
||||
#define LMP_COMPUTE_SNA_GRID_H
|
||||
|
||||
#include "compute.h"
|
||||
#include "compute_grid.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ComputeSNAGrid : public Compute {
|
||||
class ComputeSNAGrid : public ComputeGrid {
|
||||
public:
|
||||
ComputeSNAGrid(class LAMMPS *, int, char **);
|
||||
~ComputeSNAGrid();
|
||||
void init();
|
||||
void init_list(int, class NeighList *);
|
||||
void compute_grid();
|
||||
void compute_array();
|
||||
double memory_usage();
|
||||
void allocate();
|
||||
|
||||
private:
|
||||
int nmax;
|
||||
@ -43,7 +44,6 @@ class ComputeSNAGrid : public Compute {
|
||||
double *radelem;
|
||||
double *wjelem;
|
||||
class SNA* snaptr;
|
||||
double cutmax;
|
||||
int quadraticflag;
|
||||
};
|
||||
|
||||
|
||||
Reference in New Issue
Block a user