import numpy as np
from   ctypes import c_int, c_double, c_char_p
import ctypes
import os
import cpp_utils


# ============================== 

bohrRadius2angstroem = 0.5291772109217

# ============================== interface to C++ core 

cpp_name='GridUtils'
#cpp_utils.compile_lib( cpp_name  )
cpp_utils.make("GU")
lib    = ctypes.CDLL(  cpp_utils.CPP_PATH + "/" + cpp_name + cpp_utils.lib_ext )     # load dynamic librady object using ctypes 

# define used numpy array types for interfacing with C++

array1i = np.ctypeslib.ndpointer(dtype=np.int32,  ndim=1, flags='CONTIGUOUS')
array1d = np.ctypeslib.ndpointer(dtype=np.double, ndim=1, flags='CONTIGUOUS')
array2d = np.ctypeslib.ndpointer(dtype=np.double, ndim=2, flags='CONTIGUOUS')
array3d = np.ctypeslib.ndpointer(dtype=np.double, ndim=3, flags='CONTIGUOUS')
array4d = np.ctypeslib.ndpointer(dtype=np.double, ndim=4, flags='CONTIGUOUS')


# ============== Filters

def renorSlice( F ):
	vranges = []
Example #2
0
#!/usr/bin/python

import numpy as np
from   ctypes import c_int, c_double, c_char_p
import ctypes
import os
import common as PPU
import cpp_utils

# ==============================
# ============================== interface to C++ core 
# ==============================

cpp_name='ProbeParticle'
#cpp_utils.compile_lib( cpp_name  )
cpp_utils.make( "PP"  )
lib    = ctypes.CDLL(  cpp_utils.CPP_PATH + "/" + cpp_name + cpp_utils.lib_ext )    # load dynamic librady object using ctypes 

# define used numpy array types for interfacing with C++

array1i = np.ctypeslib.ndpointer(dtype=np.int32,  ndim=1, flags='CONTIGUOUS')
array1d = np.ctypeslib.ndpointer(dtype=np.double, ndim=1, flags='CONTIGUOUS')
array2d = np.ctypeslib.ndpointer(dtype=np.double, ndim=2, flags='CONTIGUOUS')
array3d = np.ctypeslib.ndpointer(dtype=np.double, ndim=3, flags='CONTIGUOUS')
array4d = np.ctypeslib.ndpointer(dtype=np.double, ndim=4, flags='CONTIGUOUS')

# ========
# ======== Python warper function for C++ functions
# ========

'''
Example #3
0
'''


# make_Ratoms
def make_Ratoms(atom_types, type_R, fmin=0.9, fmax=1.3):
    atom_R = type_R[atom_types]
    return atom_R * fmin, atom_R * fmax


# ==============================
# ============================== interface to C++ core
# ==============================

cpp_name = 'Multipoles'
#cpp_utils.compile_lib( cpp_name  )
cpp_utils.make("MP")
lib = ctypes.CDLL(
    cpp_utils.CPP_PATH + "/lib" + cpp_name +
    cpp_utils.lib_ext)  # load dynamic librady object using ctypes

# define used numpy array types for interfacing with C++

array1b = np.ctypeslib.ndpointer(dtype=np.bool, ndim=1, flags='CONTIGUOUS')
array1i = np.ctypeslib.ndpointer(dtype=np.int32, ndim=1, flags='CONTIGUOUS')
array1d = np.ctypeslib.ndpointer(dtype=np.double, ndim=1, flags='CONTIGUOUS')
array2d = np.ctypeslib.ndpointer(dtype=np.double, ndim=2, flags='CONTIGUOUS')
array3d = np.ctypeslib.ndpointer(dtype=np.double, ndim=3, flags='CONTIGUOUS')

# ========
# ======== Python warper function for C++ functions
# ========
Example #4
0
#!/usr/bin/python

import numpy as np
from ctypes import c_int, c_double, c_char_p
import ctypes
import os
import common as PPU
import cpp_utils

# ==============================
# ============================== interface to C++ core
# ==============================

cpp_name = 'ProbeParticle'
#cpp_utils.compile_lib( cpp_name  )
cpp_utils.make("PP")
lib = ctypes.CDLL(
    cpp_utils.CPP_PATH + "/" + cpp_name +
    cpp_utils.lib_ext)  # load dynamic librady object using ctypes

# define used numpy array types for interfacing with C++

array1i = np.ctypeslib.ndpointer(dtype=np.int32, ndim=1, flags='CONTIGUOUS')
array1d = np.ctypeslib.ndpointer(dtype=np.double, ndim=1, flags='CONTIGUOUS')
array2d = np.ctypeslib.ndpointer(dtype=np.double, ndim=2, flags='CONTIGUOUS')
array3d = np.ctypeslib.ndpointer(dtype=np.double, ndim=3, flags='CONTIGUOUS')
array4d = np.ctypeslib.ndpointer(dtype=np.double, ndim=4, flags='CONTIGUOUS')

# ========
# ======== Python warper function for C++ functions
# ========
Example #5
0
import numpy as np
from   ctypes import c_int, c_double, c_char_p
import ctypes
import os
import cpp_utils


# ============================== 

bohrRadius2angstroem = 0.5291772109217

# ============================== interface to C++ core 

cpp_name='GridUtils'
#cpp_utils.compile_lib( cpp_name  )
cpp_utils.make("GU")
lib    = ctypes.CDLL(  cpp_utils.CPP_PATH + "/" + cpp_name + cpp_utils.lib_ext )     # load dynamic librady object using ctypes 

# define used numpy array types for interfacing with C++

array1i = np.ctypeslib.ndpointer(dtype=np.int32,  ndim=1, flags='CONTIGUOUS')
array1d = np.ctypeslib.ndpointer(dtype=np.double, ndim=1, flags='CONTIGUOUS')
array2d = np.ctypeslib.ndpointer(dtype=np.double, ndim=2, flags='CONTIGUOUS')
array3d = np.ctypeslib.ndpointer(dtype=np.double, ndim=3, flags='CONTIGUOUS')
array4d = np.ctypeslib.ndpointer(dtype=np.double, ndim=4, flags='CONTIGUOUS')


# ============== Filters

def renorSlice( F ):
	vranges = []