BMERC : needle tools : Programs : VVenv programs
The programs documented below are used to compute and reformat "visible volume" statistics and environments. See also the "VVenv file formats" page.
Note: These programs are not distributed as part of needle tools; they are still "work in progress" and are not available except by special arrangement.
Usage:
calculate-vv.pl
General arguments:
Shell definition arguments:
Atom radius definition arguments:
Miscellaneous arguments:
calculate-vv.pl runs the following three programs:
If any of these programs gets an error (i.e. exits with nonzero status), calculate-vv.pl dies with an exit code of 255.
By default, the singleton files produced by calculate-vv-all are treated as temporary files, and are deleted after los.pl finishes; you must specify the -near-sing and/or -far-sing arguments if you want to keep either of these.
filter-pdb-atoms.pl -hcb -output cb < in.pdb > filt.pdbor something equivalent in order to give calculate-vv-all the appropriate set of atoms, and deal with variant locations, etc.
Usage:
calculate-vv-all
General arguments:
Atom radius definition arguments:
Shell definition arguments:
Miscellaneous arguments:
Compatibility arguments:
These are deprecated; use -shell or the indicated synonym instead.
Raw pairwise data (also known as "line-of-sight" data) may also be produced; this is written by default to the "locus_vv_cnt" file. [finish. -- rgr, 3-Jun-99.]
Known bugs:
calculate-vv-all atom radius rules
The radii for atoms found in the PDB file with a given atom name
atom and belonging to a given residue
res are computed as follows:
Note that atom role names are always four characters; if a name
with fewer than four characters is supplied to
-atom-radius, it is padded with up to one blank on the
left, followed by up to two blanks on the right.
Atom name Radius
' N '
1.35 Å
' CA '
1.65 Å
' C '
1.50 Å
' O '
1.35 Å
' CB '
1.65 Å
vv-bb-singl.pl
The vv-bb-singl.pl program transforms the raw singleton output
produced by the -write-raw-sing argument of calculate-vv-all into the VV singleton
format. Since one can now use -write-sing instead to
produce this format directly, vv-bb-singl.pl is now
obsolescent, and may disappear in the near future.
Usage:
vv-bb-singl.pl [-dssp-file dssp-file-name]
< raw-vv-sing-file > vv-bb-singl-file
Arguments:
Usage:
los.pl [-seg-file seg-file-name]
[-vv-sing vv-sing-file]
[-use-old-format] [-use-new-format]
< raw-vv-pair-file > los-file
Arguments:
To construct standard BMERC line-of-sight files, one must supply the DSSP secondary structure definitions in the -seg-file argument, and specify the -vv-sing argument twice: first with a 14Å singleton file, then with a 7.5Å singleton file.
Like make-mrf-depends.pl, make-los-depends.pl bristles with options, so that every aspect of file generation can be customized, but using the defaults works well for most cases. The important arguments are -core-list-file, which is identifies the model set; and -search-path, which allows make-los-depends.pl to find files in other directories.
Arguments:
make-los-depends.pl does not support any idiosyncratic
arguments. See the "Dependency file
generator arguments" section for details of common arguments.
make-los-depends.pl file types
The following table contains an alphabetical listing of all file types
supported by make-los-depends.pl, together with their default
prefix, suffix, and macro name values. Note that
make-los-depends.pl needs to know about segment definition
files because they are required for constructing "hyperenv"
(line-of-sight) files, though they are expected to be found in another
directory on the search path.
| File Type | File name prefix/suffix/macro/make state args & defaults | Description (with file format) |
|---|---|---|
| Invocation macro name and default(s) | ||
| abbrev-dssp | -abbrev-dssp-file-prefix '' -abbrev-dssp-file-suffix '.ent.out' -abbrev-dssp-macro abbrev-dssp-files -path-abbrev-dssp-files |
Abbreviated DSSP file; file naming is based on the PDB entry. |
| GENERATE-DSSP = generate-dssp | ||
| core | -core-file-prefix '' -core-file-suffix '.core' -core-macro core-files -path-core-files |
Core file. |
| MAKE-CORE = make-core.pl MAKE-CORE = make-domain-core.pl | ||
| exposure | -exposure-file-prefix '' -exposure-file-suffix '.nexp' -exposure-macro exposure-files -path-exposure-files |
Eisenberg "fat ALA" exposure (.nexp) file. |
| GENERATE-EXPOSURE = efa.pl GENERATE-EXPOSURE = generate-exposure | ||
| gmt-env | -gmt-env-file-prefix 'singleton_environments_MRF_' -gmt-env-file-suffix '.dat' -gmt-env-macro gmt-environments -path-gmt-env-files |
GMT environment file (singleton environment format). |
| MRF-GMT-ENVS = mrf-envs | ||
| hyperenv | -hyperenv-file-prefix 'env_' -hyperenv-file-suffix '.pair' -hyperenv-macro line-of-sight-files -make-hyperenv-files |
Line-of-sight pairwise contact information (for VVenv); file naming is based on the PDB entry and chain ID. |
| LOS = los.pl -use-old-format | ||
| pdb | -pdb-file-prefix '' -pdb-file-suffix '.ent' -pdb-macro pdb-files -path-pdb-files |
PDB file. |
| seg | -seg-file-prefix '' -seg-file-suffix '.dssp' -seg-macro segment-files -path-seg-files |
Segment definition file. |
| MAKE-SS-DESIGNATIONS = make-ss-designations | ||
| seq | -seq-file-prefix '' -seq-file-suffix '.seq' -seq-macro sequence-files -path-seq-files |
Sequence (IG) file. |
| MAKE-SEQ-FILE = make-seq-file.pl MAKE-SEQ-FILE = pdb-domain-seq.pl | ||
| vv-data | -vv-data-file-prefix '' -vv-data-file-suffix '_vv' -vv-data-macro vv-data-files -local-vv-data-files |
Raw "line-of-sight" pairwise contact information (for VVenv); file naming is based on the PDB entry and chain ID. |
| VV-DATA = calculate-vv-all ${NORMALISATION} -distance ${DISTANCE} . . . | ||
| vv-singleton | -vv-singleton-file-prefix '' -vv-singleton-file-suffix '_bb.singl' -vv-singleton-macro vv-singleton-files -make-vv-singleton-files |
VVenv singleton definitions; file naming is based on the PDB entry and chain ID. |
| VV-BB-SINGL = vv-bb-singl.pl |
Like make-mrf-depends.pl, make-vvenv-depends.pl bristles with options, so that every aspect of score/environment file generation can be customized, but using the defaults works well for the simplest case of producing scores for a new core library. See elsewhere for a simple example of make-mrf-depends.pl usage. The important arguments are -core-list-file, which is identifies the model set; and -search-path, which allows make-vvenv-depends.pl to find files in other directories. For more complicated cases, one can either (a) modify one of the examples [give link]; (b) pipe the output of make-mrf-depends.pl through (e.g.) a sed or awk script that makes the required changes; or (c) hand-edit the results of running with default parameters (though this does make it more difficult to change the model set).
Arguments:
See the "Dependency file generator arguments" and "MRF-specific dependency generator arguments" sections for details of common arguments.
| File Type | File name prefix/suffix/macro/make state args & defaults | Description (with file format) |
|---|---|---|
| Invocation macro name and default(s) | ||
| abbrev-dssp | -abbrev-dssp-file-prefix '' -abbrev-dssp-file-suffix '.ent.out' -abbrev-dssp-macro abbrev-dssp-files -path-abbrev-dssp-files |
Abbreviated DSSP file; file naming is based on the PDB entry. |
| GENERATE-DSSP = generate-dssp | ||
| core | -core-file-prefix '' -core-file-suffix '.core' -core-macro core-files -path-core-files |
Core file. |
| MAKE-CORE = make-core.pl MAKE-CORE = make-domain-core.pl | ||
| count-env | -count-env-file-prefix 'vvenv_ce_' -count-env-file-suffix '.dat' -count-env-macro counting-environments -local-count-env-files |
Singleton environment file. |
VV-COUNT-ENVS = vv-envs.pl -ss6 \
-contact-defs env6-04apr98.pcv
| ||
| counts | -counts-file-prefix '' -counts-file-suffix '-vvenv.cnt' -counts-macro core-counts -local-counts-files |
Counts file. |
| MRF-COUNTS = mrf-counts | ||
| edge-env | -edge-env-file-prefix 'vvenv_ee_' -edge-env-file-suffix '.dat' -edge-env-macro edge-environments -make-edge-env-files |
Edge environment file (pairwise environment format). |
| VVENV-PAIR-SCORES = vvenv-pair-scores.pl -ss6 -contact-defs ${contact-def-file} | ||
| edge-score | -edge-score-file-prefix 'vvenv_es_x_' -edge-score-file-suffix '.dat' -edge-score-macro edge-scores -make-edge-score-files |
Edge score file (pairwise score format). |
| VVENV-PAIR-SCORES = vvenv-pair-scores.pl -ss6 -contact-defs ${contact-def-file} | ||
| exposure | -exposure-file-prefix '' -exposure-file-suffix '.nexp' -exposure-macro exposure-files -path-exposure-files |
Eisenberg "fat ALA" exposure (.nexp) file. |
| GENERATE-EXPOSURE = efa.pl GENERATE-EXPOSURE = generate-exposure | ||
| gmt-env | -gmt-env-file-prefix 'singleton_environments_MRF_' -gmt-env-file-suffix '.dat' -gmt-env-macro gmt-environments -path-gmt-env-files |
GMT environment file (singleton environment format). |
| MRF-GMT-ENVS = mrf-envs | ||
| gmt-score | -gmt-score-file-prefix 'singleton_scores_x_MRF_' -gmt-score-file-suffix '.dat' -gmt-score-macro gmt-scores -local-gmt-score-files |
GMT score file (singleton score format). |
MRF-GMT-SCORES = mrf-scores \ -gmt-marginal-file mrf.msd \ -min-pair-count 4 | ||
| hyperenv | -hyperenv-file-prefix 'env_' -hyperenv-file-suffix '.pair' -hyperenv-macro line-of-sight-files -path-hyperenv-files |
Line-of-sight pairwise contact information (for VVenv); file naming is based on the PDB entry and chain ID. |
| LOS = los.pl -use-old-format | ||
| loop-score | -loop-score-file-prefix 'vvenv_ls_x_' -loop-score-file-suffix '.dat' -loop-score-macro loop-scores -make-loop-score-files |
Loop score file. |
| MRF-LOOP-SCORES = mrf-scores -poisson -normalize | ||
| pairwise-env | -pairwise-env-file-prefix 'vvenv_pe_' -pairwise-env-file-suffix '.dat' -pairwise-env-macro pairwise-environments -local-pairwise-env-files |
Pairwise environment file. |
VV-PAIR-ENVS = vv-envs.pl -ss6 \
-contact-defs env6-04apr98.pcv
| ||
| pairwise-score | -pairwise-score-file-prefix 'vvenv_ps_x_' -pairwise-score-file-suffix '.dat' -pairwise-score-macro pairwise-scores -local-pairwise-score-files |
Pairwise score file. |
| MRF-PAIR-SCORES = mrf-scores -pair-poisson 1 | ||
| pdb | -pdb-file-prefix '' -pdb-file-suffix '.ent' -pdb-macro pdb-files -path-pdb-files |
PDB file. |
| seg | -seg-file-prefix '' -seg-file-suffix '.dssp' -seg-macro segment-files -path-seg-files |
Segment definition file. |
| MAKE-SS-DESIGNATIONS = make-ss-designations | ||
| seq | -seq-file-prefix '' -seq-file-suffix '.seq' -seq-macro sequence-files -path-seq-files |
Sequence (IG) file. |
| MAKE-SEQ-FILE = make-seq-file.pl MAKE-SEQ-FILE = pdb-domain-seq.pl | ||
| singleton-env | -singleton-env-file-prefix 'mrf-se-10efa-2ss-' -singleton-env-file-suffix '.dat' -singleton-env-macro singleton-environments -local-singleton-env-files |
Singleton environment file. |
| MRF-SING-ENVS = mrf-envs MRF-SING-ENVS = sing-envs.pl | ||
| singleton-score | -singleton-score-file-prefix 'vvenv_ss_x_' -singleton-score-file-suffix '.dat' -singleton-score-macro singleton-scores -make-singleton-score-files |
Singleton score file. |
| MRF-SING-SCORES = mrf-scores -poisson -normalize | ||
| vv-data | -vv-data-file-prefix '' -vv-data-file-suffix '_vv' -vv-data-macro vv-data-files -path-vv-data-files |
Raw "line-of-sight" pairwise contact information (for VVenv); file naming is based on the PDB entry and chain ID. |
| VV-DATA = calculate-vv-all ${NORMALISATION} -distance ${DISTANCE} . . . | ||
| vv-singleton | -vv-singleton-file-prefix '' -vv-singleton-file-suffix '_bb.singl' -vv-singleton-macro vv-singleton-files -path-vv-singleton-files |
VVenv singleton definitions; file naming is based on the PDB entry and chain ID. |
| VV-BB-SINGL = vv-bb-singl.pl |
If -use-weighted-scores is specified, the "los-counts" file type is also defined, and the defaults for the -pairwise-score-file-prefix is modified.
| File Type | File name prefix/suffix/macro/make state args & defaults | Description (with file format) |
|---|---|---|
| los-counts | -los-counts-file-prefix '' -los-counts-file-suffix '-los-vvenv.cnt' -los-counts-macro core-los-counts -local-los-counts-files |
"Line-of-sight" counts file. |
| pairwise-score | -pairwise-score-file-prefix 'vvenv_ps_wt_x_' -pairwise-score-file-suffix '.dat' -pairwise-score-macro pairwise-scores -local-pairwise-score-files |
Pairwise score file. |