summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat (limited to 'sci-chemistry/validation/files/README-source')
-rw-r--r--sci-chemistry/validation/files/README-source150
1 files changed, 150 insertions, 0 deletions
diff --git a/sci-chemistry/validation/files/README-source b/sci-chemistry/validation/files/README-source
new file mode 100644
index 000000000000..28ed96b06139
--- /dev/null
+++ b/sci-chemistry/validation/files/README-source
@@ -0,0 +1,150 @@
+ Installation and Usage Notes for the Validation Application
+ (Source Distribution)
+
+Note: It is highly recommended to utilize binary distribution,
+since it contains an additional submodule, called PROCHECK, which does more
+structure checking. This source distribution does not contain PROCHECK.
+
+1. Installation
+
+a. Uncompress and unbundle the distribution using the following command:
+
+ zcat validation-vX.XXX-XXX.tar.gz | tar -xf -
+
+ The result of this command is a subdirectory validation-vX.XXX-XXX in the
+ current directory. It contains subdirectories of various source modules
+ and the following items important for the user:
+
+ bin - subdirectory in which the application executable "validation-v8"
+ will be placed after the build process.
+ data - subdirectory that contains some data files needed by the
+ application.
+
+
+b. Set up the environment variables.
+
+ - Define the RCSBROOT environment variable to point to the installation
+ directory. Note that the RCSBROOT environment is also used for other RCSB
+ applications like ADIT and PDB_EXTRACT. If all these applications are
+ running on a computer, the last instance of setenv command will define the
+ environment. Thus, set the environment at the command line as follows,
+ just prior to running the application. Assuming that the installation
+ directory is
+
+ /home/username/validation-vX.XXX-XXX, execute in the shell:
+
+ For C shell users:
+ setenv RCSBROOT /home/username/validation-vX.XXX-XXX
+
+ For Bourne shell users:
+ RCSBROOT=/home/username/validation-vX.XXX-XXX; export RCSBROOT
+
+ - Add "bin" subdirectory to the PATH environment variable.
+ Execute in the shell:
+
+ For C shell users:
+ setenv PATH "$RCSBROOT/bin:"$PATH
+
+ For Bourne shell users:
+ PATH="$RCSBROOT/bin:"$PATH; export PATH
+
+
+2. Building the Application
+
+a. Position in the validation-vX.XXX-XXX directory and run "make" command:
+
+ cd validation-vX.XXX-XXX
+ make
+
+ The application executable "validation-v8" will be placed in the "bin"
+ subdirectory.
+
+
+ NOTE: The users who are working on Sun platform are strongly advised to
+ check the compiler flags in etc/make.platform.sunos5 file. Depending on
+ the compiler version, users may be required to make modifications to those
+ compiler flags.
+
+b. Make binary data from ASCII data
+
+ - Position in the validation-vX.XXX-XXX directory and run "make" command as
+ follows:
+
+ make binary
+
+ This command will create certain binary data files, using the ASCII data
+ files in data/ascii directory. The resulting files are stored in
+ data/binary directory. Note that it may take several minutes for this
+ step to complete. This step must be executed before the tool can be
+ utilized.
+
+
+3. Application Usage Notes
+
+Usage:
+
+For mmCIF files (Please note, only mmCIF format files downloaded from the PDB
+or generated by PDB_EXTRACT should be used):
+
+ validation-v8 -f file_name -o 2 -adit -exchange -public
+
+For PDB files:
+
+ validation-v8 -f file_name -o 0 -adit
+
+
+For example, to create reports for a file in mmCIF format named 1xyz.cif
+type:
+
+ validation-v8 -f 1xyz.cif -o 2 -adit -exchange -public
+
+Output:
+
+The names of the output files begin with the root identifier <ID>,
+which is followed by an extension that indicates the file type.
+
+For a PDB format file, the program converts the file name without
+extension into uppercase for the <ID>. For an mmCIF format file, the program
+uses data block identifier as the <ID>.
+
+The application creates the following files:
+
+A. <ID>.letter: a text file that contains a summary validation letter.
+
+B. <ID>.ps: a PostScript file that contains molecular graphics of the structure.
+For crystal structures, this includes a view of the asymmetric unit
+and crystal packing. If the mmCIF file was validated and the biological unit
+of the entry is either larger or smaller than the asymmetric unit, and the
+struct_biol_gen category was appropriately completed in the mmCIF
+file, then a view of the biological unit(s) will be included.
+
+For NMR ensemble structures, a view of the first model and the ensemble
+of all models is included. If the NMR entry contains one model, a view
+of the model will be included.
+
+NUCHECK output: If the structure contains nucleic acids, the <ID>.ps file
+also includes plots describing the geometry, torsion, and base morphology of
+the nucleic acids generated by the program NUCHECK.
+
+C. <ID>.html: This html file is an Atlas summary containing the following:
+
+For all structures:
+The sequence of the residues in each chain (from entity_poly for a mmCIF file,
+from SEQRES for a PDB file, or from the coordinates if entity_poly or SEQRES
+are not provided).
+Citation information (if provided).
+Refinement information (if provided).
+
+For crystal structures, additional information is listed:
+Space group and cell constants.
+Crystallization conditions (if provided).
+Refinement information (if provided).
+
+3. REFERENCES
+
+NUCHECK:
+Zukang Feng, John Westbrook, Helen M. Berman. NUCheck: Rutgers University,
+New Brunswick, NJ; 1998. Report No.: NDB-407.
+
+
+