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chuckv |
1658 |
import sys |
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import math |
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import logging |
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def absDiff( one, two , ignoreSign = False): |
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if ignoreSign: |
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one, two = math.fabs(one), math.fabs(two) |
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return max(one, two) - min(one, two) |
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def compare( fExpected, fNew, epsilon, scalar=1.0, ignoreSign=False): |
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fone = open( fExpected, 'r' ) |
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ftwo = open( fNew, 'r' ) |
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epsilon = float( epsilon ) |
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diffs = 0 |
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i = 0 |
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for lineone in fone: |
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linetwo = ftwo.readline() |
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elementsone = lineone.split() |
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elementstwo = linetwo.split() |
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i = i + 1 |
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lenone = len( elementsone ) |
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lentwo = len( elementstwo ) |
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if lenone != lentwo: |
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diffs = diffs + 1 |
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logging.debug( "Line: %d differs in size." % ( i ) ) |
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logging.debug( "Should be %d elements but there are %d." % ( lenone, lentwo ) ) |
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else: |
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for j in range( lenone ): |
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# used to ignore XYZ meta data such as # of frames and # of atoms |
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try: |
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feone = int(elementsone[j]) |
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fetwo = int(elementstwo[j]) |
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# these are ints -- skip this pair |
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continue |
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except ValueError: |
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pass |
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try: |
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feone = float( elementsone[j] ) * scalar |
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fetwo = float( elementstwo[j] ) |
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fediff = absDiff( feone, fetwo, ignoreSign) |
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if fediff > epsilon: |
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diffs = diffs + 1 |
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logging.debug( "Line %d, Element %d Differs" % ( i, j ) ) |
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logging.debug( "Expected: %f, Actual: %f, Difference: %f" % ( feone, fetwo, fediff ) ) |
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except ValueError: |
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pass |
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return diffs == 0 |
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