def get_A(self):
grid_coordinates = self.grid.get_coordinates()
sites_coordinates = self.molecule.get_coordinates()
num_reduced_sites = len(self.molecule.sites_names_noneq)
logger.debug('Number of coordinates in the grid: %i\nNumber of sites in molecule: %i\nNumber of sites with different names: %i' % (len(grid_coordinates), len(sites_coordinates), num_reduced_sites))
A = fast.set_inversed(grid_coordinates, sites_coordinates, \
num_reduced_sites, self.molecule.sym_sites)
logger.info("Least squares matrix is set up with shape (%s, %s)" % (A.shape[0], A.shape[1]))
return A
def setA_fast(self):
grid_coordinates = self.grid.get_coordinates()
sites_coordinates = self.molecule.get_coordinates()
self.A = fast.set_inversed(grid_coordinates, sites_coordinates, \
len(self.molecule.sites_names_eq), self.molecule.sym_sites)
def set_A_fast(self):
GM_logger.info("Settings matrix of inversed distances using Cython code")
sites = self.get_coordinates()
self.A = fast.set_inversed(self.grid_coordinates, sites, self.num_red_sites, self.sym_sites)