Fixed a few more problems, but still no joy
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@ -34,9 +34,10 @@
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
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PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
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PairGrid(lmp), cutsq(nullptr),
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PairGrid(lmp),
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radelem(nullptr), wjelem(nullptr)
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radelem(nullptr), wjelem(nullptr)
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{
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{
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snaptr = nullptr;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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@ -37,13 +37,10 @@ class PairSNAGrid : public PairGrid {
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private:
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private:
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int ncoeff;
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int ncoeff;
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double **cutsq;
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class NeighList *list;
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class NeighList *list;
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double rcutfac;
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double rcutfac;
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double *radelem;
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double *radelem;
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double *wjelem;
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double *wjelem;
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int *map; // map types to [0,nelements)
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int nelements;
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class SNA *snaptr;
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class SNA *snaptr;
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int quadraticflag;
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int quadraticflag;
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int twojmax, switchflag, bzeroflag, bnormflag;
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int twojmax, switchflag, bzeroflag, bnormflag;
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@ -36,7 +36,6 @@ PairGrid::PairGrid(LAMMPS *lmp) :
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manybody_flag = 1;
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manybody_flag = 1;
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centroidstressflag = CENTROID_NOTAVAIL;
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centroidstressflag = CENTROID_NOTAVAIL;
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ndesc = 0;
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ndesc = 0;
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ngridlocal = 0;
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ngridlocal = 0;
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@ -62,7 +61,7 @@ PairGrid::~PairGrid()
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void PairGrid::setup()
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void PairGrid::setup()
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{
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{
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printf("Hello, world! C\n");
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printf("Hello, world! C\n");
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deallocate_grid();
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// deallocate_grid();
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printf("Hello, world! D\n");
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printf("Hello, world! D\n");
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set_grid_global();
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set_grid_global();
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printf("Hello, world! E\n");
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printf("Hello, world! E\n");
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@ -70,7 +69,7 @@ void PairGrid::setup()
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printf("Hello, world! F\n");
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printf("Hello, world! F\n");
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allocate_grid();
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allocate_grid();
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printf("Hello, world! G\n");
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printf("Hello, world! G\n");
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assign_coords();
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// assign_coords();
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printf("Hello, world! H\n");
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printf("Hello, world! H\n");
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}
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}
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@ -273,6 +272,7 @@ void PairGrid::allocate()
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memory->create(cutsq,n+1,n+1,"pair:cutsq");
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memory->create(cutsq,n+1,n+1,"pair:cutsq");
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map = new int[n+1];
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map = new int[n+1];
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printf("Allocated!\n");
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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