def __init__(self, dim, ii, jj, cores, custom_bonds=None):
self.ii = ii
self.jj = jj
natoms = 9
n = 50000
self.n = n
self.natoms = natoms
self.atoms4, self.p = self.get_atoms_4(ii, jj)
self.atoms3, self.d = self.get_atoms_3()
self.dim = 2
AtomicRegression.__init__(self, dim, n, ii, jj, natoms, cores)
if custom_bonds.any() != None:
self.atoms4 = custom_bonds
self.p = custom_bonds.shape[0]
def __init__(self, dim, ii,jj,cores, subset,custom_bonds = np.asarray(None)):
self.ii = ii
self.jj = jj
natoms = 21
self.subset = subset
n = len(subset)
self.n = n
self.natoms = natoms
self.atoms4, self.p = self.get_atoms_4(ii,jj)
self.atoms3, self.d = self.get_atoms_3()
self.dim = 2
AtomicRegression.__init__(self,dim,n,ii,jj, natoms, cores)
if custom_bonds.any() != None:
self.atoms4 = custom_bonds
self.p = custom_bonds.shape[0]
def __init__(self, angles,angle_indices, xyz,dim, dimnoise,itermax,tol,lambdas,n_neighbors, n_components, atoms4, ncores, diffusion_time): self.angles = angles self.xyz = xyz self.n = n self.natoms = natoms self.d = 50 self.atoms3, self.d = self.get_atoms_3() self.dim = dim self.dimnoise = dimnoise self.cores = ncores ii = np.asarray([0, 0, 0, 0, 1, 6, 5, 6, 5, 4, 4, 3, 3, 2, 2]) jj = np.asarray([8, 9, 7, 1, 6, 14, 13, 5, 4, 12, 3, 11, 2, 10, 1]) self.ii = ii self.jj = jj AtomicRegression.__init__(self, dim, n, ii, jj, natoms, ncores, False) self.atoms4 = atoms4 self.p = atoms4.shape[0] self.angle_indices = angle_indices
def __init__(self,
dim,
cor,
xvar,
ii,
jj,
cores,
noise,
custom_bonds=None):
natoms = 9
n = 10000
self.cor = cor
self.xvar = xvar
self.cores = cores
self.noise = noise
AtomicRegression.__init__(self, dim, n, ii, jj, natoms, cores)
if custom_bonds.any() != None:
self.atoms4 = custom_bonds
self.p = custom_bonds.shape[0]
def __init__(self, dim, n, ii, jj, cores, custom_bonds=None):
# def __init__(self, r, R, p,n,d, selectedpoints, dim):
self.ii = ii
self.jj = jj
self.n = n
natoms = 18
self.natoms = natoms
# self.cor = cor
# n_atoms = len(np.unique(ii))
# self.xvar = xvar
self.atoms4, self.p = self.get_atoms_4(ii, jj)
#why is this 27
self.atoms3, self.d = self.get_atoms_3()
# self.selectedpoints = selectedpoints
self.dim = dim
AtomicRegression.__init__(self, dim, n, ii, jj, natoms, cores)
# self.n = n
print(custom_bonds)
if custom_bonds.any() != None:
self.atoms4 = custom_bonds
self.p = custom_bonds.shape[0]