How to use the molgrid.Grid1f function in molgrid

def test_vector_types():
    g1 = molgrid.GridMaker(resolution=.25,dimension=6.0)
    c = np.array([[0,0,0],[2,0,0]],np.float32)
    t = np.array([0,1],np.float32)
    vt = np.array([[1.0,0],[0,1.0]],np.float32)
    vt2 = np.array([[0.5,0.0],[0.0,0.5]],np.float32)
    r = np.array([1.0,1.0],np.float32)
    coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid1f(t),molgrid.Grid1f(r),2)
    vcoords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid2f(vt),molgrid.Grid1f(r))
    v2coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid2f(vt2),molgrid.Grid1f(r))

    shape = g1.grid_dimensions(2)
    reference = molgrid.MGrid4f(*shape)
    vgrid = molgrid.MGrid4f(*shape)
    v2grid = molgrid.MGrid4f(*shape)
    v3grid = molgrid.MGrid4f(*shape)
    
    g1.forward((0,0,0),coords, reference.cpu())
    g1.forward((0,0,0),vcoords, vgrid.cpu())
    g1.forward((0,0,0),v2coords, v2grid.cpu())
    g1.forward((0,0,0),c,vt,r, v3grid.cpu())        
    np.testing.assert_allclose(reference.tonumpy(),vgrid.tonumpy(),atol=1e-5)
    np.testing.assert_allclose(vgrid.tonumpy(),v3grid.tonumpy(),atol=1e-6)

def test_type_radii():
    g1 = molgrid.GridMaker(resolution=.25,dimension=6.0,radius_type_indexed=True)
    c = np.array([[0,0,0]],np.float32)
    t = np.array([0],np.float32)
    r = np.array([1.0],np.float32)
    coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid1f(t),molgrid.Grid1f(r),2)
    coords.make_vector_types(True, [3.0,1.0])

    shape = g1.grid_dimensions(3) #includes dummy type
    reference = molgrid.MGrid4f(*shape)
    gpudata = molgrid.MGrid4f(*shape)

    assert g1.get_radii_type_indexed()
    
    g1.forward((0,0,0),coords, reference.cpu())
    g1.forward((0,0,0),coords, gpudata.gpu())
    
    np.testing.assert_allclose(reference.tonumpy(),gpudata.tonumpy(),atol=1e-5)

    assert reference.tonumpy().sum() > 2980 #radius of 1 would be 116
    
    reference.fill_zero()

def test_vector_types():
    g1 = molgrid.GridMaker(resolution=.25,dimension=6.0)
    c = np.array([[0,0,0],[2,0,0]],np.float32)
    t = np.array([0,1],np.float32)
    vt = np.array([[1.0,0],[0,1.0]],np.float32)
    vt2 = np.array([[0.5,0.0],[0.0,0.5]],np.float32)
    r = np.array([1.0,1.0],np.float32)
    coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid1f(t),molgrid.Grid1f(r),2)
    vcoords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid2f(vt),molgrid.Grid1f(r))
    v2coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid2f(vt2),molgrid.Grid1f(r))

    shape = g1.grid_dimensions(2)
    reference = molgrid.MGrid4f(*shape)
    vgrid = molgrid.MGrid4f(*shape)
    v2grid = molgrid.MGrid4f(*shape)
    v3grid = molgrid.MGrid4f(*shape)
    
    g1.forward((0,0,0),coords, reference.cpu())
    g1.forward((0,0,0),vcoords, vgrid.cpu())
    g1.forward((0,0,0),v2coords, v2grid.cpu())
    g1.forward((0,0,0),c,vt,r, v3grid.cpu())        
    np.testing.assert_allclose(reference.tonumpy(),vgrid.tonumpy(),atol=1e-5)
    np.testing.assert_allclose(vgrid.tonumpy(),v3grid.tonumpy(),atol=1e-6)
    
    v2g = v2grid.tonumpy()

def test_radius_multiples():
    g1 = molgrid.GridMaker(resolution=.1,dimension=6.0)
    c = np.array([[0,0,0]],np.float32)
    t = np.array([0],np.float32)
    r = np.array([1.0],np.float32)
    coords = molgrid.CoordinateSet(molgrid.Grid2f(c),molgrid.Grid1f(t),molgrid.Grid1f(r),1)
    shape = g1.grid_dimensions(1)
    cpugrid = molgrid.MGrid4f(*shape)
    cpugrid2 = molgrid.MGrid4f(*shape)
    gpugrid = molgrid.MGrid4f(*shape)

    g1.forward((0,0,0),coords, cpugrid.cpu())
    g1.forward((0,0,0),coords, gpugrid.gpu())
    g1.forward((0,0,0),c,t,r, cpugrid2.cpu())
    
    np.testing.assert_allclose(cpugrid.tonumpy(),gpugrid.tonumpy(),atol=1e-5)
    np.testing.assert_allclose(cpugrid.tonumpy(),cpugrid2.tonumpy(),atol=1e-6)
    g = cpugrid.tonumpy()
    
    assert g[0,30,30,30] == approx(1)
    
    #cut a line across

vgridgpu = molgrid.MGrid4f(*shape)
    v2gridgpu = molgrid.MGrid4f(*shape)
    g1.forward((0,0,0),vcoords, vgridgpu.gpu())
    g1.forward((0,0,0),v2coords, v2gridgpu.gpu())
    
    np.testing.assert_allclose(reference.tonumpy(),vgridgpu.tonumpy(),atol=1e-5)
    v2gpu = v2gridgpu.tonumpy()
    
    np.testing.assert_allclose(g[0,:],v2gpu[0,:]*2.0,atol=1e-5)
    np.testing.assert_allclose(g[1,:],v2gpu[1,:]*2.0,atol=1e-5)    
    
    #create target grid with equal type density at 1,0,0
    tc = molgrid.Grid2f(np.array([[1,0,0]],np.float32))
    tv = molgrid.Grid2f(np.array([[0.5,0.5]],np.float32))
    tr = molgrid.Grid1f(np.array([1.0],np.float32))
    targetc = molgrid.CoordinateSet(tc,tv,tr)
    tgrid = molgrid.MGrid4f(*shape)
    g1.forward((0,0,0),targetc,tgrid.cpu())
    
    gradc = molgrid.MGrid2f(2,3)
    gradt = molgrid.MGrid2f(2,2)
    g1.backward((0,0,0),vcoords,tgrid.cpu(),gradc.cpu(),gradt.cpu())
    assert gradc[0,0] == approx(-gradc[1,0],abs=1e-4)
    assert gradc[0,0] > 0
    
    gradc.fill_zero()
    gradt.fill_zero()
    g1.backward((0,0,0),vcoords,tgrid.gpu(),gradc.gpu(),gradt.gpu())

    assert gradc[0,0] == approx(-gradc[1,0],abs=1e-4)
    assert gradc[0,0] > 0