[ViewVC] Annotation of: OpenMD/branches/development/src/applications/utilities/dumpConverter

#!/usr/bin/env python
"""Dump File Converter

Converts old-style OOPSE md and dump files into new-style
combined files

Usage: dumpConverter 

Options:
  -h, --help              show this help
  -m, --meta-data=...     use specified meta-data (.md) file
  -c, --config-file=...   use specified configuration (.in, .eor, .dump) file
  -o, --output-file=...   use specified output (.oop) file


Example:
   dumpConverter -m Ar.md -c Ar.dump -o Ar.oop

"""

__author__ = "Dan Gezelter (gezelter@nd.edu)"
__version__ = "$Revision: 1.1 $"
__date__ = "$Date: 2006-07-27 19:05:16 $"
__copyright__ = "Copyright (c) 2006 by the University of Notre Dame"
__license__ = "OOPSE"

import sys
import getopt
import string

_haveMDFileName = 0
_haveConfFileName = 0
_haveOutputFileName = 0

def usage():
    print __doc__


def convertFiles(mdFileName, configFileName, outputFileName):
    mdFile = open(mdFileName, 'r')
    outputFile = open(outputFileName, 'w')

    outputFile.write("<OOPSE version=4>\n");
    outputFile.write("  <MetaData>\n")
    
    mdLines = mdFile.readlines()
    for l in mdLines:
        outputFile.write(l)

    outputFile.write("  </MetaData>\n")
    mdFile.close()

    framePos = 0
    configFile = open(configFileName, 'r')
    for line in configFile.readlines():
        framePos = framePos + 1
        print framePos
        if (framePos == 1):
            L = line.split()
            nStuntDoubles = int(L[0])
            whichSD = 0
            outputFile.write("  <Snapshot>\n")
            continue
        elif (framePos == 2):
            L = line.split()
            time = float(L[0].split(';')[0])
            outputFile.write("    <FrameData>\n");
            outputFile.write("        Time: %g\n" % (time))
            Hxx = float(L[1])
            Hxy = float(L[2])
            Hxz = float(L[3].split(';')[0])
            Hyx = float(L[4])
            Hyy = float(L[5])
            Hyz = float(L[6].split(';')[0])
            Hzx = float(L[7])
            Hzy = float(L[8])
            Hzz = float(L[9].split(';')[0])
            outputFile.write("        Hmat: {{ %g, %g, %g }, { %g, %g, %g }, { %g, %g, %g }}\n" % (Hxx, Hxy, Hxz, Hyx, Hyy, Hyz, Hzx, Hzy, Hzz))
            chi = float(L[10])
            if (L[11][-1] == ';'):
                integChi = float(L[11].split(';')[0])
            else:
                integChi = float(L[11])
            outputFile.write("  Thermostat: %g , %g\n" % (chi, integChi))
            if (L[12][0] == ';'):
                Nxx = float(L[12].split(';')[1])
            else:
                Nxx = float(L[12])
            Nxy = float(L[13])
            Nxz = float(L[14].split(';')[0])
            Nyx = float(L[15])
            Nyy = float(L[16])
            Nyz = float(L[17].split(';')[0])
            Nzx = float(L[18])
            Nzy = float(L[19])
            Nzz = float(L[20].split(';')[0])
            outputFile.write("    Barostat: {{ %g, %g, %g }, { %g, %g, %g }, { %g, %g, %g }}\n" % (Nxx, Nxy, Nxz, Nyx, Nyy, Nyz, Nzx, Nzy, Nzz))
            outputFile.write("    </FrameData>\n")
            outputFile.write("    <StuntDoubles>\n")
        else:
            whichSD = whichSD + 1
            L = line.split()
            x = float(L[1])
            y = float(L[2])
            z = float(L[3])
            vx = float(L[4])
            vy = float(L[5])
            vz = float(L[6])
            sdFormat = 'pv'
            if (len(L) == 14):
                qw = float(L[7])
                qx = float(L[8])
                qy = float(L[9])
                qz = float(L[10])
                jx = float(L[11])
                jy = float(L[12])
                jz = float(L[13])
                if (qw == 0.0 and qx == 0.0 and qy == 0.0 and qz == 0.0):
                    sdFormat = 'pv'
                else:
                    sdFormat = 'pvqj'
            if (len(L) == 20):
                fx = float(L[14])
                fy = float(L[15])
                fz = float(L[16])
                tx = float(L[17])
                ty = float(L[18])
                tz = float(L[19])
                sdFormat = 'pvqjft'
            if (sdFormat == 'pv'):
                outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz))
            elif (sdFormat == 'pvqj'):
                outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz))
            elif (sdFormat == 'pvqjft'):
                outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz, fx, fy, fz, tx, ty, tz))
        if (whichSD == nStuntDoubles):
            outputFile.write("    </StuntDoubles>\n")
            outputFile.write("  </Snapshot>\n")
            framePos = 0
    

    configFile.close()
    outputFile.write("</OOPSE>\n")
    outputFile.close()


def main(argv):                         
    try:                                
        opts, args = getopt.getopt(argv, "hm:c:o:", ["help", "meta-data=", "config-file=", "output-file="]) 
    except getopt.GetoptError:           
        usage()                          
        sys.exit(2)                     
    for opt, arg in opts:                
        if opt in ("-h", "--help"):      
            usage()                     
            sys.exit()                  
        elif opt in ("-m", "--meta-data"): 
            mdFileName = arg
            global _haveMDFileName
            _haveMDFileName = 1
        elif opt in ("-c", "--config-file"): 
            configFileName = arg
            global _haveConfFileName
            _haveConfFileName = 1
        elif opt in ("-o", "--output-file"): 
            outputFileName = arg
            global _haveOutputFileName
            _haveOutputFileName = 1
    if (_haveMDFileName != 1):
        usage() 
        print "No meta-data file was specified"
        sys.exit()
    if (_haveConfFileName != 1):
        usage()
        print "No configuration file was specified"
        sys.exit()
    if (_haveOutputFileName != 1):
        usage()
        print "No output file was specified"
        sys.exit()
    convertFiles(mdFileName, configFileName, outputFileName);

if __name__ == "__main__":
    if len(sys.argv) == 1:
        usage()
        sys.exit()
    main(sys.argv[1:])

Revision:	1017
Committed:	Thu Jul 27 19:05:16 2006 UTC (18 years, 9 months ago) by gezelter
Original Path:	*trunk/src/applications/utilities/dumpConverter*
File size:	6424 byte(s)
Log Message:	added dumpConverter
#	User	Rev	Content
1	gezelter	1017	#!/usr/bin/env python
2			"""Dump File Converter
3
4			Converts old-style OOPSE md and dump files into new-style
5			combined files
6
7			Usage: dumpConverter
8
9			Options:
10			-h, --help show this help
11			-m, --meta-data=... use specified meta-data (.md) file
12			-c, --config-file=... use specified configuration (.in, .eor, .dump) file
13			-o, --output-file=... use specified output (.oop) file
14
15
16			Example:
17			dumpConverter -m Ar.md -c Ar.dump -o Ar.oop
18
19			"""
20
21			__author__ = "Dan Gezelter (gezelter@nd.edu)"
22			__version__ = "$Revision: 1.1 $"
23			__date__ = "$Date: 2006-07-27 19:05:16 $"
24			__copyright__ = "Copyright (c) 2006 by the University of Notre Dame"
25			__license__ = "OOPSE"
26
27			import sys
28			import getopt
29			import string
30
31			_haveMDFileName = 0
32			_haveConfFileName = 0
33			_haveOutputFileName = 0
34
35			def usage():
36			print __doc__
37
38
39			def convertFiles(mdFileName, configFileName, outputFileName):
40			mdFile = open(mdFileName, 'r')
41			outputFile = open(outputFileName, 'w')
42
43			outputFile.write("<OOPSE version=4>\n");
44			outputFile.write(" <MetaData>\n")
45
46			mdLines = mdFile.readlines()
47			for l in mdLines:
48			outputFile.write(l)
49
50			outputFile.write(" </MetaData>\n")
51			mdFile.close()
52
53			framePos = 0
54			configFile = open(configFileName, 'r')
55			for line in configFile.readlines():
56			framePos = framePos + 1
57			print framePos
58			if (framePos == 1):
59			L = line.split()
60			nStuntDoubles = int(L[0])
61			whichSD = 0
62			outputFile.write(" <Snapshot>\n")
63			continue
64			elif (framePos == 2):
65			L = line.split()
66			time = float(L[0].split(';')[0])
67			outputFile.write(" <FrameData>\n");
68			outputFile.write(" Time: %g\n" % (time))
69			Hxx = float(L[1])
70			Hxy = float(L[2])
71			Hxz = float(L[3].split(';')[0])
72			Hyx = float(L[4])
73			Hyy = float(L[5])
74			Hyz = float(L[6].split(';')[0])
75			Hzx = float(L[7])
76			Hzy = float(L[8])
77			Hzz = float(L[9].split(';')[0])
78			outputFile.write(" Hmat: {{ %g, %g, %g }, { %g, %g, %g }, { %g, %g, %g }}\n" % (Hxx, Hxy, Hxz, Hyx, Hyy, Hyz, Hzx, Hzy, Hzz))
79			chi = float(L[10])
80			if (L[11][-1] == ';'):
81			integChi = float(L[11].split(';')[0])
82			else:
83			integChi = float(L[11])
84			outputFile.write(" Thermostat: %g , %g\n" % (chi, integChi))
85			if (L[12][0] == ';'):
86			Nxx = float(L[12].split(';')[1])
87			else:
88			Nxx = float(L[12])
89			Nxy = float(L[13])
90			Nxz = float(L[14].split(';')[0])
91			Nyx = float(L[15])
92			Nyy = float(L[16])
93			Nyz = float(L[17].split(';')[0])
94			Nzx = float(L[18])
95			Nzy = float(L[19])
96			Nzz = float(L[20].split(';')[0])
97			outputFile.write(" Barostat: {{ %g, %g, %g }, { %g, %g, %g }, { %g, %g, %g }}\n" % (Nxx, Nxy, Nxz, Nyx, Nyy, Nyz, Nzx, Nzy, Nzz))
98			outputFile.write(" </FrameData>\n")
99			outputFile.write(" <StuntDoubles>\n")
100			else:
101			whichSD = whichSD + 1
102			L = line.split()
103			x = float(L[1])
104			y = float(L[2])
105			z = float(L[3])
106			vx = float(L[4])
107			vy = float(L[5])
108			vz = float(L[6])
109			sdFormat = 'pv'
110			if (len(L) == 14):
111			qw = float(L[7])
112			qx = float(L[8])
113			qy = float(L[9])
114			qz = float(L[10])
115			jx = float(L[11])
116			jy = float(L[12])
117			jz = float(L[13])
118			if (qw == 0.0 and qx == 0.0 and qy == 0.0 and qz == 0.0):
119			sdFormat = 'pv'
120			else:
121			sdFormat = 'pvqj'
122			if (len(L) == 20):
123			fx = float(L[14])
124			fy = float(L[15])
125			fz = float(L[16])
126			tx = float(L[17])
127			ty = float(L[18])
128			tz = float(L[19])
129			sdFormat = 'pvqjft'
130			if (sdFormat == 'pv'):
131			outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz))
132			elif (sdFormat == 'pvqj'):
133			outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz))
134			elif (sdFormat == 'pvqjft'):
135			outputFile.write("%d\t%s\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\t%g\n" % (whichSD, sdFormat, x, y, z, vx, vy, vz, qw, qx, qy, qz, jx, jy, jz, fx, fy, fz, tx, ty, tz))
136			if (whichSD == nStuntDoubles):
137			outputFile.write(" </StuntDoubles>\n")
138			outputFile.write(" </Snapshot>\n")
139			framePos = 0
140
141
142			configFile.close()
143			outputFile.write("</OOPSE>\n")
144			outputFile.close()
145
146
147			def main(argv):
148			try:
149			opts, args = getopt.getopt(argv, "hm:c:o:", ["help", "meta-data=", "config-file=", "output-file="])
150			except getopt.GetoptError:
151			usage()
152			sys.exit(2)
153			for opt, arg in opts:
154			if opt in ("-h", "--help"):
155			usage()
156			sys.exit()
157			elif opt in ("-m", "--meta-data"):
158			mdFileName = arg
159			global _haveMDFileName
160			_haveMDFileName = 1
161			elif opt in ("-c", "--config-file"):
162			configFileName = arg
163			global _haveConfFileName
164			_haveConfFileName = 1
165			elif opt in ("-o", "--output-file"):
166			outputFileName = arg
167			global _haveOutputFileName
168			_haveOutputFileName = 1
169			if (_haveMDFileName != 1):
170			usage()
171			print "No meta-data file was specified"
172			sys.exit()
173			if (_haveConfFileName != 1):
174			usage()
175			print "No configuration file was specified"
176			sys.exit()
177			if (_haveOutputFileName != 1):
178			usage()
179			print "No output file was specified"
180			sys.exit()
181			convertFiles(mdFileName, configFileName, outputFileName);
182
183			if __name__ == "__main__":
184			if len(sys.argv) == 1:
185			usage()
186			sys.exit()
187			main(sys.argv[1:])
188