76 lines
2.0 KiB
Python
76 lines
2.0 KiB
Python
# -*- coding: utf-8 -*-
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"""
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This example uses the isosurface function to convert a scalar field
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(a hydrogen orbital) into a mesh for 3D display.
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"""
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## Add path to library (just for examples; you do not need this)
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import initExample
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from pyqtgraph.Qt import QtCore, QtGui
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import pyqtgraph as pg
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import pyqtgraph.opengl as gl
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app = QtGui.QApplication([])
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w = gl.GLViewWidget()
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w.show()
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w.setWindowTitle('pyqtgraph example: GLIsosurface')
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w.setCameraPosition(distance=40)
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g = gl.GLGridItem()
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g.scale(2,2,1)
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w.addItem(g)
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import numpy as np
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## Define a scalar field from which we will generate an isosurface
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def psi(i, j, k, offset=(25, 25, 50)):
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x = i-offset[0]
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y = j-offset[1]
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z = k-offset[2]
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th = np.arctan2(z, (x**2+y**2)**0.5)
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phi = np.arctan2(y, x)
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r = (x**2 + y**2 + z **2)**0.5
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a0 = 1
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#ps = (1./81.) * (2./np.pi)**0.5 * (1./a0)**(3/2) * (6 - r/a0) * (r/a0) * np.exp(-r/(3*a0)) * np.cos(th)
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ps = (1./81.) * 1./(6.*np.pi)**0.5 * (1./a0)**(3/2) * (r/a0)**2 * np.exp(-r/(3*a0)) * (3 * np.cos(th)**2 - 1)
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return ps
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#return ((1./81.) * (1./np.pi)**0.5 * (1./a0)**(3/2) * (r/a0)**2 * (r/a0) * np.exp(-r/(3*a0)) * np.sin(th) * np.cos(th) * np.exp(2 * 1j * phi))**2
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print("Generating scalar field..")
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data = np.abs(np.fromfunction(psi, (50,50,100)))
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print("Generating isosurface..")
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verts, faces = pg.isosurface(data, data.max()/4.)
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md = gl.MeshData(vertexes=verts, faces=faces)
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colors = np.ones((md.faceCount(), 4), dtype=float)
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colors[:,3] = 0.2
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colors[:,2] = np.linspace(0, 1, colors.shape[0])
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md.setFaceColors(colors)
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m1 = gl.GLMeshItem(meshdata=md, smooth=False, shader='balloon')
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m1.setGLOptions('additive')
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#w.addItem(m1)
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m1.translate(-25, -25, -20)
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m2 = gl.GLMeshItem(meshdata=md, smooth=True, shader='balloon')
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m2.setGLOptions('additive')
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w.addItem(m2)
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m2.translate(-25, -25, -50)
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## Start Qt event loop unless running in interactive mode.
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if __name__ == '__main__':
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import sys
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if (sys.flags.interactive != 1) or not hasattr(QtCore, 'PYQT_VERSION'):
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QtGui.QApplication.instance().exec_()
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