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RNACOFOLD(1) User Commands RNACOFOLD(1) NAME RNAcofold - manual page for RNAcofold 2.7.0 SYNOPSIS RNAcofold [OPTION]... [FILE]... DESCRIPTION RNAcofold 2.7.0 calculate secondary structures of two RNAs with dimerization The program works much like RNAfold, but allows one to specify two RNA sequences which are then allowed to form a dimer structure. RNA se- quences are read from stdin in the usual format, i.e. each line of in- put corresponds to one sequence, except for lines starting with '>' which contain the name of the next sequence. To compute the hybrid structure of two molecules, the two sequences must be concatenated us- ing the '&' character as separator. RNAcofold can compute minimum free energy (mfe) structures, as well as partition function (pf) and base pairing probability matrix (using the -p switch) Since dimer formation is concentration dependent, RNAcofold can be used to compute equilib- rium concentrations for all five monomer and (homo/hetero)-dimer species, given input concentrations for the monomers. Output consists of the mfe structure in bracket notation as well as PostScript struc- ture plots and "dot plot" files containing the pair probabilities, see the RNAfold man page for details. In the dot plots a cross marks the chain break between the two concatenated sequences. The program will continue to read new sequences until a line consisting of the single character '@' or an end of file condition is encountered. -h, --help Print help and exit --detailed-help Print help, including all details and hidden options, and exit --full-help Print help, including hidden options, and exit -V, --version Print version and exit -v, --verbose Be verbose. (default=off) Lower the log level setting such that even INFO messages are passed through. I/O Options: Command line options for input and output (pre-)processing --output-format=format-character Change the default output format. (default=`V') The following output formats are currently supported: ViennaRNA format ('V'), Delimiter-separated format ('D') also known as 'CSV' format. --csv-delim=delimiter Change the delimiting character for Delimiter-separated output format, such as 'CSV'. (default=`,') Delimiter-separated output defaults to comma separated values ('CSV'), i.e. all data in one data set is delimited by a comma character. This option allows one to change the delimiting char- acter to something else. Note, to switch to tab-separated data, use $'\t' as delimiting character. --csv-noheader Do not print header for Delimiter-separated output, such as CSV. (default=off) -j, --jobs[=number] Split batch input into jobs and start processing in parallel us- ing multiple threads. A value of 0 indicates to use as many par- allel threads as computation cores are available. (default=`0') Default processing of input data is performed in a serial fash- ion, i.e. one sequence pair at a time. Using this switch, a user can instead start the computation for many sequence pairs in the input in parallel. RNAcofold will create as many parallel compu- tation slots as specified and assigns input sequences of the in- put file(s) to the available slots. Note, that this increases memory consumption since input alignments have to be kept in memory until an empty compute slot is available and each running job requires its own dynamic programming matrices. --unordered Do not try to keep output in order with input while parallel processing is in place. (default=off) When parallel input processing (--jobs flag) is enabled, the or- der in which input is processed depends on the host machines job scheduler. Therefore, any output to stdout or files generated by this program will most likely not follow the order of the corre- sponding input data set. The default of RNAcofold is to use a specialized data structure to still keep the results output in order with the input data. However, this comes with a trade-off in terms of memory consumption, since all output must be kept in memory for as long as no chunks of consecutive, ordered output are available. By setting this flag, RNAcofold will not buffer individual results but print them as soon as they have been com- putated. --noconv Do not automatically substitute nucleotide "T" with "U". (default=off) --auto-id Automatically generate an ID for each sequence. (default=off) The default mode of RNAcofold is to automatically determine an ID from the input sequence data if the input file format allows to do that. Sequence IDs are usually given in the FASTA header of input sequences. If this flag is active, RNAcofold ignores any IDs retrieved from the input and automatically generates an ID for each sequence. This ID consists of a prefix and an in- creasing number. This flag can also be used to add a FASTA header to the output even if the input has none. --id-prefix=STRING Prefix for automatically generated IDs (as used in output file names). (default=`sequence') If this parameter is set, each sequence will be prefixed with the provided string. Hence, the output files will obey the fol- lowing naming scheme: "prefix_xxxx_ss.ps" (secondary structure plot), "prefix_xxxx_dp.ps" (dot-plot), "prefix_xxxx_dp2.ps" (stack probabilities), etc. where xxxx is the sequence number. Note: Setting this parameter implies --auto-id. --id-delim=CHAR Change the delimiter between prefix and increasing number for automatically generated IDs (as used in output file names). (default=`_') This parameter can be used to change the default delimiter "_" between the prefix string and the increasing number for automat- ically generated ID. --id-digits=INT Specify the number of digits of the counter in automatically generated alignment IDs. (default=`4') When alignments IDs are automatically generated, they receive an increasing number, starting with 1. This number will always be left-padded by leading zeros, such that the number takes up a certain width. Using this parameter, the width can be specified to the users need. We allow numbers in the range [1:18]. This option implies --auto-id. --id-start=LONG Specify the first number in automatically generated IDs. (default=`1') When sequence IDs are automatically generated, they receive an increasing number, usually starting with 1. Using this parame- ter, the first number can be specified to the users require- ments. Note: negative numbers are not allowed. Note: Setting this parameter implies to ignore any IDs retrieved from the in- put data, i.e. it activates the --auto-id flag. --filename-delim=CHAR Change the delimiting character used in sanitized filenames. (default=`ID-delimiter') This parameter can be used to change the delimiting character used while sanitizing filenames, i.e. replacing invalid charac- ters. Note, that the default delimiter ALWAYS is the first char- acter of the "ID delimiter" as supplied through the --id-delim option. If the delimiter is a whitespace character or empty, in- valid characters will be simply removed rather than substituted. Currently, we regard the following characters as illegal for use in filenames: backslash '\', slash '/', question mark '?', per- cent sign '%', asterisk '*', colon ':', pipe symbol '|', double quote '"', triangular brackets '<' and '>'. --filename-full Use full FASTA header to create filenames. (default=off) This parameter can be used to deactivate the default behavior of limiting output filenames to the first word of the sequence ID. Consider the following example: An input with FASTA header '>NM_0001 Homo Sapiens some gene' usually produces output files with the prefix "NM_0001" without the additional data available in the FASTA header, e.g. "NM_0001_ss.ps" for secondary struc- ture plots. With this flag set, no truncation of the output filenames is done, i.e. output filenames receive the full FASTA header data as prefixes. Note, however, that invalid characters (such as whitespace) will be substituted by a delimiting charac- ter or simply removed, (see also the parameter option --file- name-delim). --log-level=level Set log level threshold. (default=`2') By default, any log messages are filtered such that only warn- ings (level 2) or errors (level 3) are printed. This setting al- lows for specifying the log level threshold, where higher values result in fewer information. Log-level 5 turns off all messages, even errors and other critical information. --log-file[=filename] Print log messages to a file instead of stderr. (default=`RNA- cofold.log') --log-time Include time stamp in log messages. (default=off) --log-call Include file and line of log calling function. (default=off) Algorithms: Select additional algorithms which should be included in the calculations. The Minimum free energy (MFE) and a structure representative are calculated in any case. -p, --partfunc[=INT] Calculate the partition function and base pairing probability matrix in addition to the mfe structure. Default is calculation of mfe structure only. (default=`1') In addition to the MFE structure we print a coarse representa- tion of the pair probabilities in form of a pseudo bracket nota- tion, followed by the ensemble free energy, as well as the cen- troid structure derived from the pair probabilities together with its free energy and distance to the ensemble. Finally it prints the frequency of the mfe structure, and the structural diversity (mean distance between the structures in the ensem- ble). See the description of pf_fold() and mean_bp_dist() and centroid() in the RNAlib documentation for details. Note that unless you also specify -d2 or -d0, the partition function and mfe calculations will use a slightly different energy model. See the discussion of dangling end options below. An additionally passed value to this option changes the behavior of partition function calculation: In order to calculate the partition function but not the pair probabilities use the -p0 option and save about 50% in runtime. This prints the ensemble free energy 'dG=-kT ln(Z)'. -a, --all_pf[=INT] Compute the partition function and free energies not only of the hetero-dimer consisting of the two input sequences (the 'AB dimer'), but also of the homo-dimers AA and BB as well as A and B monomers. (default=`1') The output will contain the free energies for each of these species, as well as 5 dot plots containing the conditional pair probabilities, called "ABname5.ps", "AAname5.ps" and so on. For later use, these dot plot files also contain the free energy of the ensemble as a comment. Using -a automatically switches on the -p option. Base pair probability computations may be turned off altogether by providing '0' as an argument to this parame- ter. In that case, no dot plot files will be generated. --betaScale=DOUBLE Set the scaling of the Boltzmann factors. (default=`1.') The argument provided with this option is used to scale the thermodynamic temperature in the Boltzmann factors independently from the temperature of the individual loop energy contribu- tions. The Boltzmann factors then become 'exp(- dG/(kT*betaS- cale))' where 'k' is the Boltzmann constant, 'dG' the free en- ergy contribution of the state and 'T' the absolute temperature. -S, --pfScale=DOUBLE In the calculation of the pf use scale*mfe as an estimate for the ensemble free energy (used to avoid overflows). (default=`1.07') The default is 1.07, useful values are 1.0 to 1.2. Occasionally needed for long sequences. -c, --concentrations In addition to everything listed under the -a option, read in initial monomer concentrations and compute the expected equilib- rium concentrations of the 5 possible species (AB, AA, BB, A, B). (default=off) Start concentrations are read from stdin (unless the -f option is used) in [mol/l], equilibrium concentrations are given real- tive to the sum of the two inputs. An arbitrary number of ini- tial concentrations can be specified (one pair of concentrations per line). -f, --concfile=filename Specify a file with initial concentrations for the two se- quences. The table consits of arbitrary many lines with just two numbers (the concentration of sequence A and B). This option will auto- matically toggle the -c (and thus -a and -p) options (see above). --centroid Compute the centroid structure. (default=off) Additionally to the MFE structure, compute the centroid repre- sentative of the structure ensemble. Here, we apply the base pair distance as distance measure, and report the structure that minimizes its Boltzmann weighted base pair distance to the rest of the ensemble. Computing the centroid structure requires equi- librium base pair probabilities. Therefore, this option implies the -p switch. For historical reasons, the centroid structure output is deactivated by default. --MEA[=gamma] Compute MEA (maximum expected accuracy) structure. (default=`1.') The expected accuracy is computed from the pair probabilities: each base pair '(i,j)' receives a score '2*gamma*p_ij' and the score of an unpaired base is given by the probability of not forming a pair. The parameter gamma tunes the importance of cor- rectly predicted pairs versus unpaired bases. Thus, for small values of gamma the MEA structure will contain only pairs with very high probability. Using --MEA implies -p for computing the pair probabilities. --bppmThreshold=cutoff Set the threshold/cutoff for base pair probabilities included in the postscript output. (default=`1e-5') By setting the threshold the base pair probabilities that are included in the output can be varied. By default only those ex- ceeding '1e-5' in probability will be shown as squares in the dot plot. Changing the threshold to any other value allows for increase or decrease of data. -g, --gquad Incoorporate G-Quadruplex formation into the structure predic- tion algorithm. (default=off) Structure Constraints: Command line options to interact with the structure constraints feature of this program --maxBPspan=INT Set the maximum base pair span. (default=`-1') -C, --constraint[=filename] Calculate structures subject to constraints. (default=`') The program reads first the sequence, then a string containing constraints on the structure encoded with the symbols: '.' (no constraint for this base) '|' (the corresponding base has to be paired 'x' (the base is unpaired) '<' (base i is paired with a base j>i) '>' (base i is paired with a base j<i) and matching brackets '(' ')' (base i pairs base j) With the exception of '|', constraints will disallow all pairs conflicting with the constraint. This is usually sufficient to enforce the constraint, but occasionally a base may stay un- paired in spite of constraints. PF folding ignores constraints of type '|'. --batch Use constraints for multiple sequences. (default=off) Usually, constraints provided from input file only apply to a single input sequence. Therefore, RNAcofold will stop its compu- tation and quit after the first input sequence was processed. Using this switch, RNAcofold processes multiple input sequences and applies the same provided constraints to each of them. --canonicalBPonly Remove non-canonical base pairs from the structure constraint. (default=off) --enforceConstraint Enforce base pairs given by round brackets '(' ')' in structure constraint. (default=off) --shape=filename Use SHAPE reactivity data to guide structure predictions. --shapeMethod=method Select SHAPE reactivity data incorporation strategy. (default=`D') The following methods can be used to convert SHAPE reactivities into pseudo energy contributions. 'D': Convert by using the linear equation according to Deigan et al 2009. Derived pseudo energy terms will be applied for every nucleotide involved in a stacked pair. This method is recognized by a capi- tal 'D' in the provided parameter, i.e.: --shapeMethod="D" is the default setting. The slope 'm' and the intercept 'b' can be set to a non-default value if necessary, otherwise m=1.8 and b=-0.6. To alter these parameters, e.g. m=1.9 and b=-0.7, use a parameter string like this: --shapeMethod="Dm1.9b-0.7". You may also provide only one of the two parameters like: --shapeMethod="Dm1.9" or --shapeMethod="Db-0.7". 'Z': Convert SHAPE reactivities to pseudo energies according to Zarringhalam et al 2012. SHAPE reactivities will be converted to pairing probabilities by using linear mapping. Aberration from the ob- served pairing probabilities will be penalized during the fold- ing recursion. The magnitude of the penalties can affected by adjusting the factor beta (e.g. --shapeMethod="Zb0.8"). 'W': Apply a given vector of perturbation energies to unpaired nucleotides according to Washietl et al 2012. Perturbation vectors can be calculated by using RNApvmin. --shapeConversion=method Select method for SHAPE reactivity conversion. (default=`O') This parameter is useful when dealing with the SHAPE incorpora- tion according to Zarringhalam et al. The following methods can be used to convert SHAPE reactivities into the probability for a certain nucleotide to be unpaired. 'M': Use linear mapping according to Zarringhalam et al. 'C': Use a cutoff-approach to divide into paired and unpaired nu- cleotides (e.g. "C0.25") 'S': Skip the normalizing step since the input data already represents probabilities for being un- paired rather than raw reactivity values 'L': Use a linear model to convert the reactivity into a probability for being unpaired (e.g. "Ls0.68i0.2" to use a slope of 0.68 and an intercept of 0.2) 'O': Use a linear model to convert the log of the reactiv- ity into a probability for being unpaired (e.g. "Os1.6i-2.29" to use a slope of 1.6 and an intercept of -2.29) --commands=filename Read additional commands from file Commands include hard and soft constraints, but also structure motifs in hairpin and internal loops that need to be treeted differently. Furthermore, commands can be set for unstructured and structured domains. Energy Parameters: Energy parameter sets can be adapted or loaded from user-pro- vided input files -T, --temp=DOUBLE Rescale energy parameters to a temperature of temp C. Default is 37C. (default=`37.0') -P, --paramFile=paramfile Read energy parameters from paramfile, instead of using the de- fault parameter set. Different sets of energy parameters for RNA and DNA should ac- company your distribution. See the RNAlib documentation for de- tails on the file format. The placeholder file name 'DNA' can be used to load DNA parameters without the need to actually specify any input file. -4, --noTetra Do not include special tabulated stabilizing energies for tri-, tetra- and hexaloop hairpins. (default=off) Mostly for testing. --salt=DOUBLE Set salt concentration in molar (M). Default is 1.021M. --saltInit=DOUBLE Provide salt correction for duplex initialization (in kcal/mol). -m, --modifications[=STRING] Allow for modified bases within the RNA sequence string. (default=`7I6P9D') Treat modified bases within the RNA sequence differently, i.e. use corresponding energy corrections and/or pairing partner rules if available. For that, the modified bases in the input sequence must be marked by their corresponding one-letter code. If no additional arguments are supplied, all available correc- tions are performed. Otherwise, the user may limit the modifica- tions to a particular subset of modifications, resp. one-letter codes, e.g. -mP6 will only correct for pseudouridine and m6A bases. Currently supported one-letter codes and energy corrections are: '7': 7-deaza-adenonsine (7DA) 'I': Inosine '6': N6-methyladenosine (m6A) 'P': Pseudouridine '9': Purine (a.k.a. nebularine) 'D': Dihydrouridine --mod-file=STRING Use additional modified base data from JSON file. Model Details: Tweak the energy model and pairing rules additionally using the following parameters -d, --dangles=INT How to treat "dangling end" energies for bases adjacent to he- lices in free ends and multi-loops. (default=`2') With -d1 only unpaired bases can participate in at most one dan- gling end. With -d2 this check is ignored, dangling energies will be added for the bases adjacent to a helix on both sides in any case; this is the default for mfe and partition function folding (-p). The option -d0 ignores dangling ends altogether (mostly for debugging). With -d3 mfe folding will allow coaxial stacking of adjacent helices in multi-loops. At the moment the implementation will not allow coaxial stacking of the two en- closed pairs in a loop of degree 3 and works only for mfe fold- ing. Note that with -d1 and -d3 only the MFE computations will be us- ing this setting while partition function uses -d2 setting, i.e. dangling ends will be treated differently. --noLP Produce structures without lonely pairs (helices of length 1). (default=off) For partition function folding this only disallows pairs that can only occur isolated. Other pairs may still occasionally oc- cur as helices of length 1. --noGU Do not allow GU pairs. (default=off) --noClosingGU Do not allow GU pairs at the end of helices. (default=off) --nsp=STRING Allow other pairs in addition to the usual AU,GC,and GU pairs. Its argument is a comma separated list of additionally allowed pairs. If the first character is a "-" then AB will imply that AB and BA are allowed pairs, e.g. --nsp="-GA" will allow GA and AG pairs. Nonstandard pairs are given 0 stacking energy. --energyModel=INT Set energy model. Rarely used option to fold sequences from the artificial ABCD... alphabet, where A pairs B, C-D etc. Use the energy parameters for GC (--energyModel 1) or AU (--energyModel 2) pairs. --helical-rise=FLOAT Set the helical rise of the helix in units of Angstrom. (default=`2.8') Use with caution! This value will be re-set automatically to 3.4 in case DNA parameters are loaded via -P DNA and no further value is provided. --backbone-length=FLOAT Set the average backbone length for looped regions in units of Angstrom. (default=`6.0') Use with caution! This value will be re-set automatically to 6.76 in case DNA parameters are loaded via -P DNA and no further value is provided. Plotting: Command line options for changing the default behavior of struc- ture layout and pairing probability plots --noPS Do not produce postscript drawing of the mfe structure. (default=off) REFERENCES If you use this program in your work you might want to cite: R. Lorenz, S.H. Bernhart, C. Hoener zu Siederdissen, H. Tafer, C. Flamm, P.F. Stadler and I.L. Hofacker (2011), "ViennaRNA Package 2.0", Algorithms for Molecular Biology: 6:26 I.L. Hofacker, W. Fontana, P.F. Stadler, S. Bonhoeffer, M. Tacker, P. Schuster (1994), "Fast Folding and Comparison of RNA Secondary Struc- tures", Monatshefte f. Chemie: 125, pp 167-188 R. Lorenz, I.L. Hofacker, P.F. Stadler (2016), "RNA folding with hard and soft constraints", Algorithms for Molecular Biology 11:1 pp 1-13 S.H.Bernhart, Ch. Flamm, P.F. Stadler, I.L. Hofacker, (2006), "Parti- tion Function and Base Pairing Probabilities of RNA Heterodimers", Al- gorithms Mol. Biol. The energy parameters are taken from: D.H. Mathews, M.D. Disney, D. Matthew, J.L. Childs, S.J. Schroeder, J. Susan, M. Zuker, D.H. Turner (2004), "Incorporating chemical modifica- tion constraints into a dynamic programming algorithm for prediction of RNA secondary structure", Proc. Natl. Acad. Sci. USA: 101, pp 7287-7292 D.H Turner, D.H. Mathews (2009), "NNDB: The nearest neighbor parameter database for predicting stability of nucleic acid secondary structure", Nucleic Acids Research: 38, pp 280-282 AUTHOR Ivo L Hofacker, Peter F Stadler, Stephan Bernhart, Ronny Lorenz REPORTING BUGS If in doubt our program is right, nature is at fault. Comments should be sent to rna@tbi.univie.ac.at. RNAcofold 2.7.0 October 2024 RNACOFOLD(1)
NAME | SYNOPSIS | DESCRIPTION | REFERENCES | AUTHOR | REPORTING BUGS
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