CIFTEST2
based in part on the package trip by B. McMahon
Release 2.1
(c) Copyright 2005, 2006 by Georgi Todorov
Work supported in part by the U.S. National Science Foundation under grants
DBI-0315281 and DBI-0610407, by the U.S. Department of Energy under grants
ER63601-1021466-0009501 and ER64212-1027708-0011962 and by the International
Union of Crystallography.
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COPYING
This program is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License (GPL) as published by
the Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc., 59
Temple Place - Suite 330, Boston, MA 02111-1307, USA.
Installing CIFTEST2
Download the tarball CIFTEST_2.tar.gz and unpack it to create the
CIFTEST_2.1 directory in the current directory. See the following material
to then use what you have unpacked.
What is CIFTEST2
CIFTEST2 is a test kit for CIF software. The current version supports
vcif, CIFFOLD, cif2cif, cif2xml, ciftbx, cif2pdb and cyclops. It is a
shell script (sh) assuming the following directory tree structure:
|-- CIFTEST_2.1.tar.gz -> ../CIFTEST_2.1.tar.gz
|-- CIFTEST_README.html
|-- COPYING
|-- README.odt
|-- README.txt
|-- args
| |-- cif2cbf
| | |-- c2ctest0.cif.args
| | |-- c2ctest1.cif.args
| | |-- ciftest0.cif.args
| | |-- ciftest1.cif.args
| | |-- ciftest10.cif.args
| | |-- ciftest11.cif.args
| | |-- ciftest2.cif.args
| | |-- ciftest3.cif.args
| | |-- ciftest4.cif.args
| | |-- ciftest5.cif.args
| | |-- ciftest6.cif.args
| | |-- ciftest7.cif.args
| | |-- ciftest8.cif.args
| | `-- ciftest9.cif.args
| |-- ciffold
| | |-- 1ejg.cif.args
| | |-- longcomments.cif.args
| | `-- longtext.cif.args
| |-- ciftbx
| `-- vcif
| |-- ciftest0.args
| |-- ciftest1.args
| |-- ciftest10.args
| |-- ciftest11.args
| |-- ciftest2.args
| |-- ciftest3.args
| |-- ciftest4.args
| |-- ciftest5.args
| |-- ciftest6.args
| |-- ciftest7.args
| |-- ciftest8.args
| `-- ciftest9.args
|-- ciftest2
|-- descriptions
| |-- cif2cbf
| | |-- c2ctest0.cif.purpose
| | |-- c2ctest1.cif.purpose
| | |-- ciftest0.cif.purpose
| | |-- ciftest1.cif.purpose
| | |-- ciftest10.cif.purpose
| | |-- ciftest11.cif.purpose
| | |-- ciftest2.cif.purpose
| | |-- ciftest3.cif.purpose
| | |-- ciftest4.cif.purpose
| | |-- ciftest5.cif.purpose
| | |-- ciftest6.cif.purpose
| | |-- ciftest7.cif.purpose
| | |-- ciftest8.cif.purpose
| | `-- ciftest9.cif.purpose
| |-- ciffold
| |-- ciftbx
| `-- vcif
| |-- ciftest0.purpose
| |-- ciftest1.purpose
| |-- ciftest10.purpose
| |-- ciftest11.purpose
| |-- ciftest2.purpose
| |-- ciftest3.purpose
| |-- ciftest4.purpose
| |-- ciftest5.purpose
| |-- ciftest6.purpose
| |-- ciftest7.purpose
| |-- ciftest8.purpose
| `-- ciftest9.purpose
|-- dictionaries
| |-- cif_cml.dic
| |-- cif_core.dic
| `-- cif_mm.dic
|-- errs
| |-- cif2cbf
| |-- ciffold
| |-- ciftbx
| `-- vcif
|-- gens
| |-- cif2cbf
| |-- ciffold
| |-- ciftbx
| `-- vcif
|-- origs
| |-- cif2cbf
| | |-- c2ctest0.cif
| | |-- c2ctest1.cif
| | |-- cif_cml.dic -> ../../dictionaries/cif_cml.dic
| | |-- cif_core.dic -> ../../dictionaries/cif_core.dic
| | |-- cif_mm.dic -> ../../dictionaries/cif_mm.dic
| | |-- ciftest0.cif
| | |-- ciftest1.cif
| | |-- ciftest10.cif
| | |-- ciftest11.cif
| | |-- ciftest2.cif
| | |-- ciftest3.cif
| | |-- ciftest4.cif
| | |-- ciftest5.cif
| | |-- ciftest6.cif
| | |-- ciftest7.cif
| | |-- ciftest8.cif
| | `-- ciftest9.cif
| |-- ciffold
| | |-- 1ejg.cif
| | |-- 1zrt.cif
| | |-- longcomments.cif
| | `-- longtext.cif
| |-- ciftbx
| | |-- 1ace.cif
| | |-- 1crn.cif
| | |-- 1cro.cif
| | |-- 1cwp.cif
| | |-- 1hyh.cif
| | |-- 1zrt.cif
| | |-- 2ace.cif
| | |-- 4hir.cif
| | |-- 4ins.cif
| | |-- 5hvp.cif
| | |-- ADH041.cif
| | |-- BDL001.cif
| | |-- BDLB13.cif
| | |-- DDF040.cif
| | |-- STARDICT
| | |-- c2ctest0.cif
| | |-- c2ctest1.cif
| | |-- cif_cml.dic -> ../../dictionaries/cif_cml.dic
| | |-- cif_core.dic -> ../../dictionaries/cif_core.dic
| | |-- cif_mm.dic -> ../../dictionaries/cif_mm.dic
| | |-- mtest.prt
| | |-- qtest.cif
| | |-- qtest.req
| | |-- test.cif
| | |-- test.req
| | `-- xtalt2.cif
| `-- vcif
| |-- ciftest0
| |-- ciftest1
| |-- ciftest10
| |-- ciftest11
| |-- ciftest2
| |-- ciftest3
| |-- ciftest4
| |-- ciftest5
| |-- ciftest6
| |-- ciftest7
| |-- ciftest8
| `-- ciftest9
`-- outs
|-- cif2cbf
| |-- c2ctest0.cif.result
| |-- c2ctest1.cif.result
| |-- ciftest0.cif.result
| |-- ciftest1.cif.result
| |-- ciftest10.cif.result
| |-- ciftest11.cif.result
| |-- ciftest2.cif.result
| |-- ciftest3.cif.result
| |-- ciftest4.cif.result
| |-- ciftest5.cif.result
| |-- ciftest6.cif.result
| |-- ciftest7.cif.result
| |-- ciftest8.cif.result
| `-- ciftest9.cif.result
|-- ciffold
| |-- 1ejg_out.cif
| |-- 1ejg_out2.cif
| |-- 1ejg_rebuilt.cif
| |-- 1ejg_rebuilt2.cif
| |-- 1zrt_out.cif
| |-- 1zrt_out2.cif
| |-- 1zrt_rebuilt.cif
| |-- 1zrt_rebuilt2.cif
| |-- longcomments_out.cif
| |-- longcomments_out2.cif
| |-- longcomments_out2.cif~
| |-- longtext_out.cif
| `-- longtext_out2.cif
|-- ciftbx
| |-- 1ace.stwid
| |-- 1ace.tpdb
| |-- 1ace.twid
| |-- 1crn.tpdb
| |-- 1crn.twid
| |-- 1cro.tpdb
| |-- 1cro.twid
| |-- 1cwp.tpdb
| |-- 1cwp.twid
| |-- 1hyh.tpdb
| |-- 1hyh.twid
| |-- 1zrt.tpdb
| |-- 1zrt.twid
| |-- 2ace.tpdb
| |-- 2ace.twid
| |-- 4hir.tpdb
| |-- 4hir.twid
| |-- 4ins.out
| |-- 4ins.out.x
| |-- 4ins.prt
| |-- 4ins.prt.x
| |-- 4ins.tpdb
| |-- 4ins.twid
| |-- 4insuw.out
| |-- 4insuw.prt
| |-- 4insw.out
| |-- 4insw.prt
| |-- 5hvp.tpdb
| |-- 5hvp.twid
| |-- ADH041.tpdb
| |-- ADH041.twid
| |-- BDL001.tpdb
| |-- BDL001.twid
| |-- BDLB13.tpdb
| |-- BDLB13.twid
| |-- DDF040.tpdb
| |-- DDF040.twid
| |-- c2ctest0.out
| |-- c2ctest1.out
| |-- cyclops_test.prt
| |-- mtest.cyc
| |-- mtest.out
| |-- mtest.prt
| |-- mtest.xml
| |-- qtest.out
| |-- qtest.prt
| |-- test.out
| |-- test.prt
| |-- testrle.prt
| |-- xtalt2.out
| |-- xtalt2.out.x
| |-- xte29.out
| |-- xte29.out.x
| |-- xttne9.out
| `-- xttne9.out.x
`-- vcif
|-- ciftest0.result
|-- ciftest1.result
|-- ciftest10.result
|-- ciftest11.result
|-- ciftest2.result
|-- ciftest3.result
|-- ciftest4.result
|-- ciftest5.result
|-- ciftest6.result
|-- ciftest7.result
|-- ciftest8.result
`-- ciftest9.result
BEFORE USING:
Before using CIFTEST v.2 please update the paths in the file "ciftest2".
This can be done by setting the appropriate environment variables:
Variable Meaning
CIFTEST2DIR path to the CIFTEST2 directory
VCIF full path of vcif program
CIF2CIF full path of cif2cif program
CIF2CBF full path of cif2cbf program
CIF2PDB full path of cif2pdb program
CIF2XML full path to cif2xml program
CIFTBX_EX full path to CIFtbx tbx_ex program
CIFTBX_EXM full path to CIFtbx tbx_exm program
CIFTBX_TESTRLE full path to CIFtbx testrle program
PREFIX prefix for the bin directory containing programs to be
tested
e.g. /usr/local
only used for programs not specified above
If you are using one of the sh-style shells, and you have put the programs
to be tested into /usr/local/bin, and will execute ciftest2 from from the
installation directory, you might do:
CIFTEST2DIR=.
PREFIX=/usr/local/bin
export CIFTEST2DIR
export PREFIX
or, if you use csh, you might do:
setenv CIFTEST2DIR .
setenv PREFIX /usr/local/bin
If you are trying out, some new version of, say, ciffold_0.5.4, and
installed that binary as ~/bin/ciffold_0.5.4, you might override the use
of PREFIX, above, for that particular program with:
CIFFOLD=~/bin/ciffold_0.5.4
EXPORT CIFFOLD
or
setenv CIFFOLD ~/bin/ciffold_0.5.4
USAGE:
ciftest2 vcif -> performs vcif tests
ciftest2 ciffold -> performs CIFFOLD tests
ciftest2 cif2cbf -> performs cif2cbf tests
ciftest2 cif2cif -> performs cif2cif tests
ciftest2 cif2pdb -> performs cif2pdb tests
ciftest2 cif2xml -> performs cif2xml tests
ciftest2 ciftbx -> performs ciftbx tests
ciftest2 cyclops -> performs cyclops tests
ciftest2 ciftbx3 -> performs all ciftbx3 tests
ciftest2 all -> pefroms all tests
ciftest2 clean -> removes all output and diff files
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Version 1.9.96, G. Todorov, 27 Nov 05
Version 1.9.96, G. Todorov, 28 Nov 05
Version 1.9.97, G. Todorov, 30 Nov 05
Version 2.0, H. J. Bernstein, 30 Jan 06
Version 2.1, H. J. Bernstein, 3 Sep 06