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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. + + + |