Utilities for calculation of quantities from, and manipulation of, DL_POLY/xyz trajectories
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doc Updated docs. Aug 21, 2017
extra/Win32 Version bump. Nov 23, 2017
.gitignore Added cdf2. Nov 27, 2017
AUTHORS Moved over to proper autogen/configure/Makefile setup. Oct 27, 2013
CMakeLists.txt Updated CMakeLists.txt for cdf2. Nov 27, 2017
COPYING Added proper COPYING and INSTALL files (moved from README). Added .gi… Jul 19, 2015
ChangeLog Moved over to proper autogen/configure/Makefile setup. Oct 27, 2013
INSTALL Fixed INSTALL and README. Jul 19, 2015
Makefile.am Added cdf2. Nov 27, 2017
NEWS Moved over to proper autogen/configure/Makefile setup. Oct 27, 2013
README Fixed INSTALL and README. Jul 19, 2015
USAGE Didn't stage modifications in last commit. Aug 14, 2015
acf.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
acfcat.f90 Added acfcat. Added Si to sq. Apr 19, 2011
acfprep.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
acfsum.f90 Tweaked some files for compatibility with gfortran. Fixed his2xyzs to… Oct 30, 2012
addheader.f90 Initial commit of files. Apr 28, 2010
angle.f90 Further fix to formatting in output of angle code. Feb 6, 2015
ardf.f90 When using -origin option in pdens, grid is constructed from offset c… Aug 17, 2015
autogen.sh Added missing autogen.sh to repo. Oct 27, 2013
avgconfig.f90 Added manpage for bident2 and bident3. Removed bident.f90 from repo. … Mar 15, 2016
bident2.f90 Added manpage for bident2 and bident3. Removed bident.f90 from repo. … Mar 15, 2016
bident2anal.f90 Added 'unknown' machine target to custom make script. Changed some co… Jul 27, 2010
bident3.f90 Merge branch 'master' of https://github.com/trisyoungs/dlputils Mar 18, 2016
bident4.f90 Added manpage for bident2 and bident3. Removed bident.f90 from repo. … Mar 15, 2016
cagecor2.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
catdlp.f90 Added cylindrical distribution function code (cdf). Added cell volume… Jun 20, 2011
cdf.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
cdf2.f90 Added cdf2. Nov 27, 2017
changeversion Updated commit scripts. Version bump. Aug 1, 2017
chunkdlp.f90 Added chunkdlp, enabling splitting of large history files into smalle… Oct 20, 2010
cluster.f90 Fixed formatting of cluster and clusterab output (hopefully for the f… Mar 2, 2017
clusterab.f90 Fixed formatting of cluster and clusterab output (hopefully for the f… Mar 2, 2017
cn.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
codf.f90 Version bump. Nov 23, 2017
commit Updated commit script. Nov 23, 2017
configure.ac Version bump. Nov 23, 2017
counthb.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
cryscomp.f90 Added check for silly atom indices given to -axis keyword in several … Feb 6, 2015
dacf.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
dahist.f90 Changed angle-distance map output of bident3 and dahist to have dista… Mar 18, 2016
dist2.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
dlp2config.f90 Renamed his2xyzs and his2config to dlp2xyzs and dlp2config respective… Mar 15, 2016
dlp2dlp.f90 Renamed clusteroh to clusterab. Fixed CLI usage formatting in some co… May 7, 2015
dlp2dlpflipz.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
dlp2dlpshift.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
dlp2xyzf.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
dlp2xyzs.f90 Renamed his2xyzs and his2config to dlp2xyzs and dlp2config respective… Mar 15, 2016
dlpfilter.f90 Added manual page for dlpreorder, gengg and genlb. Modified gengg and… Mar 15, 2016
dlpreorder.f90 Added manual page for dlpreorder, gengg and genlb. Modified gengg and… Mar 15, 2016
dlprw.f90 Fixed reading of formatted files with looser frame header formatting. Aug 1, 2017
dlpsize.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
editconfig.f90 Initial commit of files. Apr 28, 2010
fieldread.f90 Removed stats and trapezium from package. May 17, 2012
gammadist.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
gengg.f90 Added manual page for dlpreorder, gengg and genlb. Modified gengg and… Mar 15, 2016
genlb.f90 Added manual page for dlpreorder, gengg and genlb. Modified gengg and… Mar 15, 2016
geom.f90 Fixed geom, which was segfaulting before doing anything useful. Updat… Sep 3, 2015
getcell.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
glucanal.f90 Initial commit of files. Apr 28, 2010
glucgeom.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
glucgeom_old.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
gluchb.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
gluchbeach.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
integerlist.f90 Updated clusterab. Updated integerlist to accept ranges of numbers us… Oct 19, 2015
intertorsion.f90 Fixed - intertorsion was performing binning incorrectly, leading to w… Feb 26, 2015
intratorsion.f90 Fixed - intertorsion was performing binning incorrectly, leading to w… Feb 26, 2015
intratorsion2.f90 Fixed - intertorsion was performing binning incorrectly, leading to w… Feb 26, 2015
legendre.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
lifehb.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
moldist.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
msd.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
msd2.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
msdxyz.f90 Added check for silly atom indices given to -axis keyword in several … Feb 6, 2015
orientrdf.f90 Adjusted output filenames in orientrdf to avoid clash with rdf. Jan 28, 2016
pairs.f90 Integrated mostly pointless rdfssdat module into main code of rdfss. … May 7, 2015
pairs2.f90 Added manpage for bident2 and bident3. Removed bident.f90 from repo. … Mar 15, 2016
parse.f90 Moved IntegerList to its own module, and rejigged codes to use this i… Apr 2, 2015
partials2sq.f90 Added -restrict option to ardf to allow partial functions to be calcu… Jul 28, 2015
pdens.f90 Updated RDF code to remove normalisation to nmols-1. Added preliminar… Jan 28, 2016
pdensgauss.f90 Fixed - pdensgauss was broken (and adjusted normalisation again). Oct 23, 2015
pdensinfo.f90 When using -origin option in pdens, grid is constructed from offset c… Aug 17, 2015
pdensint.f90 When using -origin option in pdens, grid is constructed from offset c… Aug 17, 2015
pdensmirror.f90 Initial commit of files. Apr 28, 2010
pdensrw.f90 Reorganised utility functions a little, and added routine to generate… Aug 25, 2015
pdenstrim.f90 Loop order in pdensrw now refers to fastest varying dimension first, … Aug 18, 2015
prepfm.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
probedlp.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
rdf.f90 Updated RDF code to remove normalisation to nmols-1. Added preliminar… Jan 28, 2016
rdfaa.f90 Fixed - Parsing of integer lists was broken for numbers greater than … May 5, 2015
rdfaainter.f90 Renamed clusteroh to clusterab. Fixed CLI usage formatting in some co… May 7, 2015
rdfdep.f90 Added check to pdensgauss to prevent running if extents are zero. Upd… May 6, 2015
rdfss.f90 Integrated mostly pointless rdfssdat module into main code of rdfss. … May 7, 2015
rdfsum.f90 Fixed - rdfsum would corrupt third column because of bad formatter. A… Oct 30, 2014
reallist.f90 Fixed - reallist.f90 was broken, and integerlist.f90 did not accept n… Aug 17, 2015
ringconf.f90 Removed debug output from ringconf. Aug 25, 2015
ringconf_test.tors Didn't stage modifications in last commit. Aug 14, 2015
sq.f90 Added -restrict option to ardf to allow partial functions to be calcu… Jul 28, 2015
totalgr.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
tricor.f90 Fixed - calc_icell() never checked has_icell, leading to wasteful rec… Mar 29, 2016
utility.f90 Fixed - calc_icell() never checked has_icell, leading to wasteful rec… Mar 29, 2016
vac.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
vac2.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015
vacf.f90 Initial commit of files. Apr 28, 2010
xyz2his.f90 xyz2his now reports better error info when failing. Nov 23, 2017
zangle.f90 Added check for silly atom indices given to -axis keyword in several … Feb 6, 2015
zdens.f90 Updated usage messages of all codes to make them more consistent. Feb 2, 2015

README

DISCLAIMER
----------

These programs are provided in good faith, but are not guaranteed to work. 

Some are written for specific (molecular dynamics) systems and may not be applicable
to others.

If these are used in a research application, it is the responsibility of the user
to ensure there are no bugs and to validate that the codes provide correct, publishable
answers.

COMPILATION
-----------

dlputils has both GNU Make and CMake build files available.

** Configure/Make

Configure the build by first running:

./configure

Assuming no errors occur, all the serial utilities can be made by simply running:

./make

For specific MPI-dependent programs, these must be compiled individually. For instance:

./make sq

** CMake

An out-of-tree build is recommended. From a build directory of your choice, run:

cmake /path/to/dlputils-rNNN

..where NNN is the revision number. On Windows you will need to specify the generator
to use - for the MinGW toolchain, use:

cmake -G "MinGW Makefiles" /path/to/dlputils-rNNN

USAGE
-----

Brief descriptions of individual program usage can be found by running the code in question
with no arguments. See http://www.projectaten.net/dlputils for detailed instructions.