Moved wigner3j sample script closer to the actual data.

cpp/order/wigner3j.h

@@ -12,8 +12,36 @@
 
 using namespace std;
 
-// All wigner3j coefficients created using sympy
-// http://www.sympy.org/
 vector<float> getWigner3j(unsigned int l);
 
+// All wigner3j coefficients created using sympy
+/*
+from sympy.physics.wigner import wigner_3j
+import scipy.io as sio
+import numpy as np
+import json
+
+wigner = {}
+for i in range(10):
+    counter = 0
+    l = (i+1)*2
+    print('Computing l={}'.format(l))
+    for u1 in range(2*l+1):
+        for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
+            counter += 1
+    W_l = np.zeros(counter, dtype=np.float64)
+
+    j = 0
+    for u1 in range(2*l+1):
+        for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
+            u3 = 3*l-u2-u1
+            W_l[j] = float(wigner_3j(l,l,l,u1-l,u2-l,u3-l))
+            j += 1
+    wigner['l'+str(l)] = W_l.tolist()
+
+with open('wigner3j.json', 'w') as jsonfile:
+    json.dump(wigner, jsonfile, sort_keys=True, indent=4)
+sio.savemat('wigner3j.mat',wigner)'''
+*/
+
 #endif

freud/order.py

@@ -6,89 +6,19 @@
 # Methods to compute order parameters
 #
 
-# __all__ = ['HexOrderParameter']
-
-# not sure if broken
-from ._freud import BondOrder;
-from ._freud import CubaticOrderParameter;
-from ._freud import HexOrderParameter;
-from ._freud import TransOrderParameter;
-from ._freud import LocalDescriptors;
-from ._freud import Pairing2D;
-from ._freud import AngularSeparation;
-
-# everything below is sphericalharmonic stuff
+from ._freud import BondOrder
+from ._freud import CubaticOrderParameter
+from ._freud import HexOrderParameter
+from ._freud import TransOrderParameter
+from ._freud import LocalDescriptors
+from ._freud import Pairing2D
+from ._freud import AngularSeparation
+
+# everything below is spherical harmonic stuff
 from ._freud import LocalQl
 from ._freud import LocalQlNear
 from ._freud import LocalWl
 from ._freud import LocalWlNear
 from ._freud import MatchEnv
 from ._freud import SolLiq
 from ._freud import SolLiqNear
-#import scipy.io as sio
-import numpy as np
-
-'''class LocalWl(LWl):
-
-    def __init__(self,box,rmax,l):
-        #Initialize those wigner3j values as mx1 numpy arra
-        # type of numpy should nd.type=float64??? check.
-        super(LocalWl,self).__init__(box,rmax,l)
-        #pywig3j = this.wigner3j(l);
-        if l < 22:
-            super(LocalWl,self).setWigner3j(self.getwigner(l))
-        else:
-            print('l too big, need sympy library')
-            super(LocalWl,self).setWigner3j(self.wigner3j(l))
-
-    #read of wigner3j coefficients from wigner3j.mat
-    def getwigner(self,l):
-        allwig = sio.loadmat('wigner3j.mat')
-        W_l = np.array(allwig['l'+str(l)][0],dtype=np.float64)
-        return W_l
-
-    #calculate wigner3j coefficients from sympy python library
-    def wigner3j(self,l):
-        from sympy.physics.wigner import wigner_3j
-        counter = 0
-        for u1 in range(2*l+1):
-            for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
-                counter += 1
-        W_l = np.zeros (counter,dtype=np.float64)
-
-        i = 0
-        for u1 in range(2*l+1):
-            for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
-                u3 = 3*l-u2-u1
-                W_l[i] = float(wigner_3j(l,l,l,u1-l,u2-l,u3-l))
-                i += 1
-        return W_l'''
-
-
-#How to set up wigner3j.mat file
-#The structure of this .mat file is a list of float numbers in the order of l
-# 1st row: l=2 wigner3j, 2nd row: l=4 wigner3j...
-#The coefficients are in the order of how the loop is written
-
-''' import scipy.io as sio
- from sympy.physics.wigner import wigner_3j
- import numpy as np
-
- wigner={}
- for i in range(10):
-     counter = 0
-     l = (i+1)*2
-     for u1 in range(2*l+1):
-         for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
-             counter += 1
-     W_l = np.zeros(counter,dtype=np.float64)
-
-     j = 0
-     for u1 in range(2*l+1):
-         for u2 in range(max(l-u1,0),min(2*l+1,3*l-u1+1)):
-             u3 = 3*l-u2-u1
-             W_l[j] = float(wigner_3j(l,l,l,u1-l,u2-l,u3-l))
-             j += 1
-     wigner['l'+str(l)]=W_l
-
-sio.savemat('wigner3j.mat',wigner)'''