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#!/usr/bin/env python |
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#!@PYTHON_EXECUTABLE@ |
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"""MetaData file remapper |
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Takes a MetaData file and maps all StuntDoubles back to the periodic box. |
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""" |
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__author__ = "Dan Gezelter (gezelter@nd.edu)" |
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__version__ = "$Revision: 1.5 $" |
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__date__ = "$Date: 2009-11-25 20:01:59 $" |
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__version__ = "$Revision$" |
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__date__ = "$Date$" |
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__copyright__ = "Copyright (c) 2009 by the University of Notre Dame" |
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__license__ = "OpenMD" |
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myIndex = int(L[0]) |
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indices.append(myIndex) |
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pvqj.append(L[1]) |
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x = float(L[2]) |
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y = float(L[3]) |
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z = float(L[4]) |
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p.append([x, y, z]) |
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vx = float(L[5]) |
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vy = float(L[6]) |
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vz = float(L[7]) |
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v.append([vx, vy, vz]) |
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if 'pvqj' in L[1]: |
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if 'p' in L[1]: |
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x = float(L[2]) |
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y = float(L[3]) |
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z = float(L[4]) |
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p.append([x, y, z]) |
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else: |
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p.append([0.0, 0.0, 0.0]) |
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if 'v' in L[1]: |
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vx = float(L[5]) |
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vy = float(L[6]) |
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vz = float(L[7]) |
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v.append([vx, vy, vz]) |
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else: |
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v.append([0.0, 0.0, 0.0]) |
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if 'q' in L[1]: |
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qw = float(L[8]) |
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qx = float(L[9]) |
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qy = float(L[10]) |
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qz = float(L[11]) |
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q.append([qw, qx, qy, qz]) |
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else: |
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q.append([0.0, 0.0, 0.0, 0.0]) |
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if 'j' in L[1]: |
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jx = float(L[12]) |
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jy = float(L[13]) |
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jz = float(L[14]) |
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j.append([jx, jy, jz]) |
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else: |
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q.append([0.0, 0.0, 0.0, 0.0]) |
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j.append([0.0, 0.0, 0.0]) |
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line = mdFile.readline() |
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myP.append(p[i][0] + ii*Hmat[0][0] + jj*Hmat[1][0] + kk*Hmat[2][0]) |
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myP.append(p[i][1] + ii*Hmat[0][1] + jj*Hmat[1][1] + kk*Hmat[2][1]) |
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myP.append(p[i][2] + ii*Hmat[0][2] + jj*Hmat[1][2] + kk*Hmat[2][2]) |
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if (pvqj[i] == 'pv'): |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %14e %13e %13e\n" % (whichSD, pvqj[i], myP[0], myP[1], myP[2], v[i][0], v[i][1], v[i][2])) |
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if (pvqj[i] == 'p'): |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g\n" % (whichSD, pvqj[i], myP[0], myP[1], myP[2])) |
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elif (pvqj[i] == 'pv'): |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %13e %13e %13e\n" % (whichSD, pvqj[i], myP[0], myP[1], myP[2], v[i][0], v[i][1], v[i][2])) |
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elif (pvqj[i] == 'pq'): |
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outputFile.write("%10d %7s %18.10g %18.10g %18.10g %13e %13e %13e %13e\n" % (whichSD, pvqj[i], myP[0], myP[1], myP[2], q[i][0], q[i][1], q[i][2], q[i][3])) |
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elif (pvqj[i] == 'pvqj'): |
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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, pvqj[i], myP[0], myP[1], myP[2], v[i][0], v[i][1], v[i][2], q[i][0], q[i][1], q[i][2], q[i][3], j[i][0], j[i][1], j[i][2])) |
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whichSD = whichSD + 1 |
