PySol/makeCrystalStruct.py at master · humdrumcomet/PySol · GitHub

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from scipy import spatial
from pyqtgraph.Qt import QtCore, QtGui
import numpy as np
import pyqtgraph as pg
import itertools as itTl
import pyqtgraph.opengl as gl

def mkXtlSt(crystData, xtlType,xtlView,numDifAt,res,org=np.array([0,0,0]),bxSdLen=1,scl=1,transp=0.8,linewidth=1):

	edges=False
	smooth=True
	shader='shaded'
	glSphr='additive'
	glLn='opaque'
	antialias=True
	color=np.array([np.array([0,0,1]),np.array([1,0,0])])
	rad=scl/20
	numDifAt=1

	md = gl.MeshData.sphere(rows=res, cols=res,radius=rad)
	strts=[]

	# if xtlView=='Direct Lattice':
	# 	latpnts = crystData.latPoints

	# elif xtlView=='Reciprocal Lattice':
	# 	latpnts = crystData.rcpLatPnts

	# for key, i in latpnts.items():
	# 	i=scl*(i+org)
	# 	strts.append(gl.GLMeshItem(meshdata=md, drawEdges=edges, smooth=smooth,
	# 		color=(color[0][0], color[0][1], color[0][2], transp),
	# 		shader=shader, glOptions=glSphr))

	# 	strts[len(strts)-1].translate(i[0],i[1],i[2])
	# 	strts[len(strts)-1].scale(scl,scl,scl)

	# if xtlView=='Direct Lattice':
	# 	for key, i in crystData.latVec.items():
	# 		# if np.sum(j)==-0.375 or np.sum(j)==0.125:
	# 		# 	xl=np.transpose(np.array([[i[0],i[0]+j[0]],[i[1],
	# 		# 		i[1]+j[1]],[i[2],i[2]+j[2]]]))
	# 		print(i)
	# 		# strts.append(gl.GLLinePlotItem(pos=(xl),
	# 		# 	color=(color[0][0], color[0][1], color[0][2], transp),
	# 		# 	antialias=antialias, width=linewidth, glOptions=glLn))

	# 	# for j in adjt:
	# 	# 	if np.sum(j)==-0.375 or np.sum(j)==0.125:
	# 	# 		xl=np.transpose(np.array([[i[0],i[0]+j[0]],[i[1],
	# 	# 			i[1]+j[1]],[i[2],i[2]+j[2]]]))

	# 	# 		strts.append(gl.GLLinePlotItem(pos=(xl),
	# 	# 			color=(color[0][0], color[0][1], color[0][2], transp),
	# 	# 			antialias=antialias, width=linewidth, glOptions=glLn))
	if xtlType=='ZB':
		if xtlView=='Direct Lattice':
			pstns=np.array([list(itTl.product([0,0.25,0.5,0.75,1],repeat=3))])[0]

		elif xtlView=='Reciprocal Lattice':
			pstns=np.array([list(itTl.product([0,0.5,1],repeat=3))])[0]


		adjt=np.array([list(itTl.product([-0.125,0.125],repeat=3))])[0]
		for i in pstns:
			if ((np.sum(i)==1.75 and (i.min()-i.max())==-0.5)
				or (np.sum(i)==0.75 and (i.min()-i.max())==0)):

				i=scl*(i+org)
				strts.append(gl.GLMeshItem(meshdata=md, drawEdges=edges, smooth=smooth,
					color=(color[0][0], color[0][1], color[0][2], transp),
					shader=shader, glOptions=glSphr))

				strts[len(strts)-1].translate(i[0],i[1],i[2])
				strts[len(strts)-1].scale(scl,scl,scl)
				for j in adjt:
					if np.sum(j)==-0.375 or np.sum(j)==0.125:
						xl=np.transpose(np.array([[i[0],i[0]+j[0]],[i[1],
							i[1]+j[1]],[i[2],i[2]+j[2]]]))

						strts.append(gl.GLLinePlotItem(pos=(xl),
							color=(color[0][0], color[0][1], color[0][2], transp),
							antialias=antialias, width=linewidth, glOptions=glLn))

			elif ((xtlView=='Direct Lattice' and (np.sum(i)==0 or (np.sum(i)==1 and (i.min()-i.max()==-1 or i.min()-i.max()==-0.5))
				or (np.sum(i)==2 and (i.min()-i.max()==-0.5 or i.min()-i.max()==-1))
				or (np.sum(i)==3 and i.min()-i.max()==0))) or (xtlView=='Reciprocal Lattice'
				and (np.sum(i)==0 or (np.sum(i)==1 and i.min()-i.max()==-1)
				or (np.sum(i)==1.5 and i.max()-i.min()==0) or (np.sum(i)==2 and i.min()-i.max()==-1)
				or (np.sum(i)==3 and i.min()-i.max()==0)))):

				i=scl*(i+org)
				strts.append(gl.GLMeshItem(meshdata=md, drawEdges=edges, smooth=smooth,
					color=(color[1][0], color[1][1], color[1][2], transp),
					shader=shader, glOptions=glSphr))

				strts[len(strts)-1].translate(i[0],i[1],i[2])
				strts[len(strts)-1].scale(scl,scl,scl)
				for j in adjt:
					if np.sum(j)==-0.375 or np.sum(j)==0.125:
						xl=np.transpose(np.array([[i[0],i[0]-j[0]],[i[1],
							i[1]-j[1]],[i[2],i[2]-j[2]]]))

						strts.append(gl.GLLinePlotItem(pos=(xl),
							color=(color[1][0], color[1][1], color[1][2], transp),
							antialias=antialias, width=linewidth, glOptions=glLn))

	return  strts