[ViewVC] Diff of: OpenMD/trunk/src/applications/utilities/affineScale

Comparing trunk/src/applications/utilities/affineScale (file contents):
Revision 1918 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1919 by jmarr, Wed Jul 31 18:03:35 2013 UTC

#	Line 41 \| Line 41 \| p = []
41		indices = []
42		pvqj = []
43		p = []
44	+	wrap = []
45		v = []
46		q = []
47		j = []
#	Line 123 \| Line 124 \| def readFile(mdFileName):
124		y = float(L[3])
125		z = float(L[4])
126		p.append([x, y, z])
127	+	wrap.append([0,0,0])
128		vx = float(L[5])
129		vy = float(L[6])
130		vz = float(L[7])
#	Line 217 \| Line 219 \| def wrapVector(myVect):
219
220		def wrapVector(myVect):
221		scaled = [0.0, 0.0, 0.0]
222	+	wrappingNumber = [0,0,0]
223		for i in range(3):
224		scaled[i] = myVect[i] * BoxInv[i]
225	<	scaled[i] = scaled[i] - roundMe(scaled[i])
225	>	wrappingNumber[i] = roundMe(scaled[i])
226	>	scaled[i] = scaled[i] - wrappingNumber[i]
227		myVect[i] = scaled[i] * Hmat[i][i]
228	<	return myVect
228	>	return myVect, wrappingNumber
229
230		def dot(L1, L2):
231		myDot = 0.0
#	Line 251 \| Line 255 \| def mapToBox():
255		dpos.append(p[i][0])
256		dpos.append(p[i][1])
257		dpos.append(p[i][2])
258	<	p[i] = wrapVector(dpos)
258	>	p[i], wrap[i] = wrapVector(dpos)
259
260		def scaleBox(scaleX, scaleY, scaleZ):
261		for i in range(3):
#	Line 265 \| Line 269 \| def scaleCoordinates(scaleX, scaleY, scaleZ):
269
270		def scaleCoordinates(scaleX, scaleY, scaleZ):
271		for i in range(len(indices)):
272	<	p[i][0] = p[i][0]*scaleX
273	<	p[i][1] = p[i][1]*scaleY
274	<	p[i][2] = p[i][2]*scaleZ
272	>	p[i][0] = p[i][0]scaleX + wrap[i][0] Hmat[0][0]
273	>	p[i][1] = p[i][1]scaleY + wrap[i][1] Hmat[1][1]
274	>	p[i][2] = p[i][2]scaleZ + wrap[i][2] Hmat[2][2]
275
276		def main(argv):
277		_haveMDFileName = 0

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