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#!/usr/bin/env python |
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"""Dump File Converter |
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Converts old-style OOPSE md and dump files into new-style |
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Converts old-style OOPSE md and dump files into new OpenMD style |
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combined files |
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Usage: dumpConverter |
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-h, --help show this help |
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-m, --meta-data=... use specified meta-data (.md) file |
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-c, --config-file=... use specified configuration (.in, .eor, .dump) file |
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-o, --output-file=... use specified output (.oop) file |
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-o, --output-file=... use specified output (.opmd) file |
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Example: |
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dumpConverter -m Ar.md -c Ar.dump -o Ar.oop |
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dumpConverter -m Ar.md -c Ar.dump -o Ar.opmd |
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""" |
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__author__ = "Dan Gezelter (gezelter@nd.edu)" |
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__version__ = "$Revision: 1.3 $" |
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__date__ = "$Date: 2006-07-27 21:02:54 $" |
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__version__ = "$Revision: 1.5 $" |
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__date__ = "$Date: 2009-11-25 20:01:59 $" |
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__copyright__ = "Copyright (c) 2006 by the University of Notre Dame" |
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__license__ = "OOPSE" |
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__license__ = "OpenMD" |
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import sys |
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import getopt |
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mdFile = open(mdFileName, 'r') |
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outputFile = open(outputFileName, 'w') |
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outputFile.write("<OOPSE version=4>\n"); |
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outputFile.write("<OpenMD version=1>\n"); |
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outputFile.write(" <MetaData>\n") |
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mdLines = mdFile.readlines() |
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else: |
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sdFormat = 'pvqjft' |
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if (sdFormat == 'pv'): |
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outputFile.write("%d\t%s\t%18.10g\t%18.10g\t%18.10g\t%14.10g\t%14.10g\t%14.10g\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz)) |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %14e %13e %13e\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz)) |
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elif (sdFormat == 'pvf'): |
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outputFile.write("%d\t%s\t%18.10g\t%18.10g\t%18.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, fx, fy, fz)) |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %13e %13e %13e %13e %13e %13e\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, fx, fy, fz)) |
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elif (sdFormat == 'pvqj'): |
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outputFile.write("%d\t%s\t%18.10g\t%18.10g\t%18.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz)) |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz)) |
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elif (sdFormat == 'pvqjft'): |
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outputFile.write("%d\t%s\t%18.10g\t%18.10g\t%18.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz, fx, fy, fz, tx, ty, tz)) |
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outputFile.write("%d %s %18.10g %18.10g %18.10g %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e %13e\n" % (whichSD-1, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz, fx, fy, fz, tx, ty, tz)) |
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if (whichSD == nStuntDoubles): |
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outputFile.write(" </StuntDoubles>\n") |
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outputFile.write(" </Snapshot>\n") |
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configFile.close() |
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outputFile.write("</OOPSE>\n") |
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outputFile.write("</OpenMD>\n") |
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outputFile.close() |
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