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Copying more variables to classes and moving/clarifying definitions

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This commit is contained in:
Joel Clemmer
2020-11-12 18:37:53 -07:00
parent 6909839ff0
commit af11a54a27
14 changed files with 252 additions and 236 deletions
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119
src/nstencil.cpp
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@ -124,13 +124,17 @@ NStencil::~NStencil()
memory->destroy(stencil_bin_type);
memory->destroy(stencil_cut);
memory->destroy(sx_multi2);
memory->destroy(sy_multi2);
memory->destroy(sz_multi2);
memory->destroy(stencil_sx_multi2);
memory->destroy(stencil_sy_multi2);
memory->destroy(stencil_sz_multi2);
memory->destroy(stencil_mbinx_multi2);
memory->destroy(stencil_mbiny_multi2);
memory->destroy(stencil_mbinz_multi2);
memory->destroy(binsizex_multi2);
memory->destroy(binsizey_multi2);
memory->destroy(binsizez_multi2);
memory->destroy(stencil_binsizex_multi2);
memory->destroy(stencil_binsizey_multi2);
memory->destroy(stencil_binsizez_multi2);
}
}
@ -181,20 +185,20 @@ void NStencil::copy_bin_info()
}
/* ----------------------------------------------------------------------
copy needed info for a given type from NBin class to this stencil class
copy needed info for multi2 from NBin class to this stencil class
------------------------------------------------------------------------- */
void NStencil::copy_bin_info_multi2(int type)
void NStencil::copy_bin_info_multi2()
{
mbinx = nb->mbinx_multi2[type];
mbiny = nb->mbiny_multi2[type];
mbinz = nb->mbinz_multi2[type];
binsizex = nb->binsizex_multi2[type];
binsizey = nb->binsizey_multi2[type];
binsizez = nb->binsizez_multi2[type];
bininvx = nb->bininvx_multi2[type];
bininvy = nb->bininvy_multi2[type];
bininvz = nb->bininvz_multi2[type];
mbinx_multi2 = nb->mbinx_multi2;
mbiny_multi2 = nb->mbiny_multi2;
mbinz_multi2 = nb->mbinz_multi2;
binsizex_multi2 = nb->binsizex_multi2;
binsizey_multi2 = nb->binsizey_multi2;
binsizez_multi2 = nb->binsizez_multi2;
bininvx_multi2 = nb->bininvx_multi2;
bininvy_multi2 = nb->bininvy_multi2;
bininvz_multi2 = nb->bininvz_multi2;
}
/* ----------------------------------------------------------------------
@ -266,6 +270,8 @@ void NStencil::create_setup()
int i, j, bin_type, smax;
double stencil_range;
int n = atom->ntypes;
if(nb) copy_bin_info_multi2();
// Allocate arrays to store stencil information
memory->create(stencil_half, n+1, n+1,
@ -277,20 +283,26 @@ void NStencil::create_setup()
memory->create(stencil_cut, n+1, n+1,
"neighstencil:stencil_cut");
memory->create(sx_multi2, n+1, n+1, "neighstencil:sx_multi2");
memory->create(sy_multi2, n+1, n+1, "neighstencil:sy_multi2");
memory->create(sz_multi2, n+1, n+1, "neighstencil:sz_multi2");
memory->create(stencil_sx_multi2, n+1, n+1,
"neighstencil:stencil_sx_multi2");
memory->create(stencil_sy_multi2, n+1, n+1,
"neighstencil:stencil_sy_multi2");
memory->create(stencil_sz_multi2, n+1, n+1,
"neighstencil:stencil_sz_multi2");
memory->create(binsizex_multi2, n+1, n+1,
"neighstencil:binsizex_multi2");
memory->create(binsizey_multi2, n+1, n+1,
"neighstencil:binsizey_multi2");
memory->create(binsizez_multi2, n+1, n+1,
"neighstencil:binsizez_multi2");
memory->create(stencil_binsizex_multi2, n+1, n+1,
"neighstencil:stencil_binsizex_multi2");
memory->create(stencil_binsizey_multi2, n+1, n+1,
"neighstencil:stencil_binsizey_multi2");
memory->create(stencil_binsizez_multi2, n+1, n+1,
"neighstencil:stencil_binsizez_multi2");
memory->create(mbinx_multi2, n+1, n+1, "neighstencil:mbinx_multi2");
memory->create(mbiny_multi2, n+1, n+1, "neighstencil:mbiny_multi2");
memory->create(mbinz_multi2, n+1, n+1, "neighstencil:mbinz_multi2");
memory->create(stencil_mbinx_multi2, n+1, n+1,
"neighstencil:stencil_mbinx_multi2");
memory->create(stencil_mbiny_multi2, n+1, n+1,
"neighstencil:stencil_mbiny_multi2");
memory->create(stencil_mbinz_multi2, n+1, n+1,
"neighstencil:stencil_mbinz_multi2");
// Skip all stencils by default, initialize smax
for (i = 1; i <= n; i++) {
@ -324,28 +336,27 @@ void NStencil::create_setup()
// Copy bin info for this particular pair of types
bin_type = stencil_bin_type[i][j];
copy_bin_info_multi2(bin_type);
binsizex_multi2[i][j] = binsizex;
binsizey_multi2[i][j] = binsizey;
binsizez_multi2[i][j] = binsizez;
stencil_binsizex_multi2[i][j] = binsizex_multi2[bin_type];
stencil_binsizey_multi2[i][j] = binsizey_multi2[bin_type];
stencil_binsizez_multi2[i][j] = binsizez_multi2[bin_type];
mbinx_multi2[i][j] = mbinx;
mbiny_multi2[i][j] = mbiny;
mbinz_multi2[i][j] = mbinz;
stencil_mbinx_multi2[i][j] = mbinx_multi2[bin_type];
stencil_mbiny_multi2[i][j] = mbiny_multi2[bin_type];
stencil_mbinz_multi2[i][j] = mbinz_multi2[bin_type];
stencil_range = stencil_cut[i][j];
sx = static_cast<int> (stencil_range*bininvx);
sx = static_cast<int> (stencil_range*bininvx_multi2[bin_type]);
if (sx*binsizex < stencil_range) sx++;
sy = static_cast<int> (stencil_range*bininvy);
sy = static_cast<int> (stencil_range*bininvy_multi2[bin_type]);
if (sy*binsizey < stencil_range) sy++;
sz = static_cast<int> (stencil_range*bininvz);
sz = static_cast<int> (stencil_range*bininvz_multi2[bin_type]);
if (sz*binsizez < stencil_range) sz++;
sx_multi2[i][j] = sx;
sy_multi2[i][j] = sy;
sz_multi2[i][j] = sz;
stencil_sx_multi2[i][j] = sx;
stencil_sy_multi2[i][j] = sy;
stencil_sz_multi2[i][j] = sz;
smax = ((2*sx+1) * (2*sy+1) * (2*sz+1));
@ -383,6 +394,30 @@ double NStencil::bin_distance(int i, int j, int k)
return (delx*delx + dely*dely + delz*delz);
}
/* ----------------------------------------------------------------------
compute closest distance for a given atom type
------------------------------------------------------------------------- */
double NStencil::bin_distance_multi2(int i, int j, int k, int type)
{
double delx,dely,delz;
if (i > 0) delx = (i-1)*binsizex_multi2[type];
else if (i == 0) delx = 0.0;
else delx = (i+1)*binsizex_multi2[type];
if (j > 0) dely = (j-1)*binsizey_multi2[type];
else if (j == 0) dely = 0.0;
else dely = (j+1)*binsizey_multi2[type];
if (k > 0) delz = (k-1)*binsizez_multi2[type];
else if (k == 0) delz = 0.0;
else delz = (k+1)*binsizez_multi2[type];
return (delx*delx + dely*dely + delz*delz);
}
/* ---------------------------------------------------------------------- */
double NStencil::memory_usage()