RNAlib-2.4.14
Files | Functions
Deprecated Interface for Global Partition Function Computation
Partition Function and Equilibrium Properties » Global Partition Function and Equilibrium Probabilities

Detailed Description

+ Collaboration diagram for Deprecated Interface for Global Partition Function Computation:

Files

file  part_func_co.h
 Partition function for two RNA sequences.
 

Functions

float pf_fold_par (const char *sequence, char *structure, vrna_exp_param_t *parameters, int calculate_bppm, int is_constrained, int is_circular)
 Compute the partition function $Q$ for a given RNA sequence. More...
 
float pf_fold (const char *sequence, char *structure)
 Compute the partition function $Q$ of an RNA sequence. More...
 
float pf_circ_fold (const char *sequence, char *structure)
 Compute the partition function of a circular RNA sequence. More...
 
void free_pf_arrays (void)
 Free arrays for the partition function recursions. More...
 
void update_pf_params (int length)
 Recalculate energy parameters. More...
 
void update_pf_params_par (int length, vrna_exp_param_t *parameters)
 Recalculate energy parameters. More...
 
FLT_OR_DBL * export_bppm (void)
 Get a pointer to the base pair probability array. More...
 
int get_pf_arrays (short **S_p, short **S1_p, char **ptype_p, FLT_OR_DBL **qb_p, FLT_OR_DBL **qm_p, FLT_OR_DBL **q1k_p, FLT_OR_DBL **qln_p)
 Get the pointers to (almost) all relavant computation arrays used in partition function computation. More...
 
double get_subseq_F (int i, int j)
 Get the free energy of a subsequence from the q[] array.
 
double mean_bp_distance (int length)
 Get the mean base pair distance of the last partition function computation. More...
 
double mean_bp_distance_pr (int length, FLT_OR_DBL *pr)
 Get the mean base pair distance in the thermodynamic ensemble. More...
 
vrna_ep_t * stackProb (double cutoff)
 Get the probability of stacks. More...
 
void init_pf_fold (int length)
 Allocate space for pf_fold() More...
 
vrna_dimer_pf_t co_pf_fold (char *sequence, char *structure)
 Calculate partition function and base pair probabilities. More...
 
vrna_dimer_pf_t co_pf_fold_par (char *sequence, char *structure, vrna_exp_param_t *parameters, int calculate_bppm, int is_constrained)
 Calculate partition function and base pair probabilities. More...
 
void compute_probabilities (double FAB, double FEA, double FEB, vrna_ep_t *prAB, vrna_ep_t *prA, vrna_ep_t *prB, int Alength)
 Compute Boltzmann probabilities of dimerization without homodimers. More...
 
void init_co_pf_fold (int length)
 
FLT_OR_DBL * export_co_bppm (void)
 Get a pointer to the base pair probability array. More...
 
void free_co_pf_arrays (void)
 Free the memory occupied by co_pf_fold() More...
 
void update_co_pf_params (int length)
 Recalculate energy parameters. More...
 
void update_co_pf_params_par (int length, vrna_exp_param_t *parameters)
 Recalculate energy parameters. More...
 
void assign_plist_from_db (vrna_ep_t **pl, const char *struc, float pr)
 Create a vrna_ep_t from a dot-bracket string. More...
 
void assign_plist_from_pr (vrna_ep_t **pl, FLT_OR_DBL *probs, int length, double cutoff)
 Create a vrna_ep_t from a probability matrix. More...
 
float alipf_fold_par (const char **sequences, char *structure, vrna_ep_t **pl, vrna_exp_param_t *parameters, int calculate_bppm, int is_constrained, int is_circular)
 
float alipf_fold (const char **sequences, char *structure, vrna_ep_t **pl)
 The partition function version of alifold() works in analogy to pf_fold(). Pair probabilities and information about sequence covariations are returned via the 'pi' variable as a list of vrna_pinfo_t structs. The list is terminated by the first entry with pi.i = 0. More...
 
float alipf_circ_fold (const char **sequences, char *structure, vrna_ep_t **pl)
 
FLT_OR_DBL * export_ali_bppm (void)
 Get a pointer to the base pair probability array. More...
 
void free_alipf_arrays (void)
 Free the memory occupied by folding matrices allocated by alipf_fold, alipf_circ_fold, etc. More...
 
char * alipbacktrack (double *prob)
 Sample a consensus secondary structure from the Boltzmann ensemble according its probability. More...
 
int get_alipf_arrays (short ***S_p, short ***S5_p, short ***S3_p, unsigned short ***a2s_p, char ***Ss_p, FLT_OR_DBL **qb_p, FLT_OR_DBL **qm_p, FLT_OR_DBL **q1k_p, FLT_OR_DBL **qln_p, short **pscore)
 Get pointers to (almost) all relavant arrays used in alifold's partition function computation. More...
 

Function Documentation

float alipf_fold_par ( const char **  sequences,
char *  structure,
vrna_ep_t **  pl,
vrna_exp_param_t *  parameters,
int  calculate_bppm,
int  is_constrained,
int  is_circular 
)

#include <ViennaRNA/alifold.h>

Deprecated:
Use vrna_pf() instead
Parameters
sequences
structure
pl
parameters
calculate_bppm
is_constrained
is_circular
Returns
float pf_fold_par ( const char *  sequence,
char *  structure,
vrna_exp_param_t *  parameters,
int  calculate_bppm,
int  is_constrained,
int  is_circular 
)

#include <ViennaRNA/part_func.h>

Compute the partition function $Q$ for a given RNA sequence.

If structure is not a NULL pointer on input, it contains on return a string consisting of the letters " . , | { } ( ) " denoting bases that are essentially unpaired, weakly paired, strongly paired without preference, weakly upstream (downstream) paired, or strongly up- (down-)stream paired bases, respectively. If fold_constrained is not 0, the structure string is interpreted on input as a list of constraints for the folding. The character "x" marks bases that must be unpaired, matching brackets " ( ) " denote base pairs, all other characters are ignored. Any pairs conflicting with the constraint will be forbidden. This is usually sufficient to ensure the constraints are honored. If the parameter calculate_bppm is set to 0 base pairing probabilities will not be computed (saving CPU time), otherwise after calculations took place pr will contain the probability that bases i and j pair.

Deprecated:
Use vrna_pf() instead
Note
The global array pr is deprecated and the user who wants the calculated base pair probabilities for further computations is advised to use the function export_bppm()
Postcondition
After successful run the hidden folding matrices are filled with the appropriate Boltzmann factors. Depending on whether the global variable do_backtrack was set the base pair probabilities are already computed and may be accessed for further usage via the export_bppm() function. A call of free_pf_arrays() will free all memory allocated by this function. Successive calls will first free previously allocated memory before starting the computation.
See also
vrna_pf(), bppm_to_structure(), export_bppm(), vrna_exp_params(), free_pf_arrays()
Parameters
[in]sequenceThe RNA sequence input
[in,out]structureA pointer to a char array where a base pair probability information can be stored in a pseudo-dot-bracket notation (may be NULL, too)
[in]parametersData structure containing the precalculated Boltzmann factors
[in]calculate_bppmSwitch to Base pair probability calculations on/off (0==off)
[in]is_constrainedSwitch to indicate that a structure contraint is passed via the structure argument (0==off)
[in]is_circularSwitch to (de-)activate postprocessing steps in case RNA sequence is circular (0==off)
Returns
The ensemble free energy $G = -RT \cdot \log(Q) $ in kcal/mol
float pf_fold ( const char *  sequence,
char *  structure 
)

#include <ViennaRNA/part_func.h>

Compute the partition function $Q$ of an RNA sequence.

If structure is not a NULL pointer on input, it contains on return a string consisting of the letters " . , | { } ( ) " denoting bases that are essentially unpaired, weakly paired, strongly paired without preference, weakly upstream (downstream) paired, or strongly up- (down-)stream paired bases, respectively. If fold_constrained is not 0, the structure string is interpreted on input as a list of constraints for the folding. The character "x" marks bases that must be unpaired, matching brackets " ( ) " denote base pairs, all other characters are ignored. Any pairs conflicting with the constraint will be forbidden. This is usually sufficient to ensure the constraints are honored. If do_backtrack has been set to 0 base pairing probabilities will not be computed (saving CPU time), otherwise pr will contain the probability that bases i and j pair.

Note
The global array pr is deprecated and the user who wants the calculated base pair probabilities for further computations is advised to use the function export_bppm().
OpenMP: This function is not entirely threadsafe. While the recursions are working on their own copies of data the model details for the recursions are determined from the global settings just before entering the recursions. Consider using pf_fold_par() for a really threadsafe implementation.
Precondition
This function takes its model details from the global variables provided in RNAlib
Postcondition
After successful run the hidden folding matrices are filled with the appropriate Boltzmann factors. Depending on whether the global variable do_backtrack was set the base pair probabilities are already computed and may be accessed for further usage via the export_bppm() function. A call of free_pf_arrays() will free all memory allocated by this function. Successive calls will first free previously allocated memory before starting the computation.
See also
pf_fold_par(), pf_circ_fold(), bppm_to_structure(), export_bppm()
Parameters
sequenceThe RNA sequence input
structureA pointer to a char array where a base pair probability information can be stored in a pseudo-dot-bracket notation (may be NULL, too)
Returns
The ensemble free energy $G = -RT \cdot \log(Q) $ in kcal/mol
float pf_circ_fold ( const char *  sequence,
char *  structure 
)

#include <ViennaRNA/part_func.h>

Compute the partition function of a circular RNA sequence.

Note
The global array pr is deprecated and the user who wants the calculated base pair probabilities for further computations is advised to use the function export_bppm().
OpenMP: This function is not entirely threadsafe. While the recursions are working on their own copies of data the model details for the recursions are determined from the global settings just before entering the recursions. Consider using pf_fold_par() for a really threadsafe implementation.
Precondition
This function takes its model details from the global variables provided in RNAlib
Postcondition
After successful run the hidden folding matrices are filled with the appropriate Boltzmann factors. Depending on whether the global variable do_backtrack was set the base pair probabilities are already computed and may be accessed for further usage via the export_bppm() function. A call of free_pf_arrays() will free all memory allocated by this function. Successive calls will first free previously allocated memory before starting the computation.
See also
vrna_pf()
Deprecated:
Use vrna_pf() instead!
Parameters
[in]sequenceThe RNA sequence input
[in,out]structureA pointer to a char array where a base pair probability information can be stored in a pseudo-dot-bracket notation (may be NULL, too)
Returns
The ensemble free energy $G = -RT \cdot \log(Q) $ in kcal/mol
void free_pf_arrays ( void  )

#include <ViennaRNA/part_func.h>

Free arrays for the partition function recursions.

Call this function if you want to free all allocated memory associated with the partition function forward recursion.

Note
Successive calls of pf_fold(), pf_circ_fold() already check if they should free any memory from a previous run.
OpenMP notice:
This function should be called before leaving a thread in order to avoid leaking memory
Deprecated:
See vrna_fold_compound_t and its related functions for how to free memory occupied by the dynamic programming matrices
Postcondition
All memory allocated by pf_fold_par(), pf_fold() or pf_circ_fold() will be free'd
See also
pf_fold_par(), pf_fold(), pf_circ_fold()
void update_pf_params ( int  length)

#include <ViennaRNA/part_func.h>

Recalculate energy parameters.

Call this function to recalculate the pair matrix and energy parameters after a change in folding parameters like temperature

Deprecated:
Use vrna_exp_params_subst() instead
void update_pf_params_par ( int  length,
vrna_exp_param_t *  parameters 
)

#include <ViennaRNA/part_func.h>

Recalculate energy parameters.

Deprecated:
Use vrna_exp_params_subst() instead
FLT_OR_DBL* export_bppm ( void  )

#include <ViennaRNA/part_func.h>

Get a pointer to the base pair probability array.

Accessing the base pair probabilities for a pair (i,j) is achieved by

1 FLT_OR_DBL *pr = export_bppm();
2 pr_ij = pr[iindx[i]-j];
Precondition
Call pf_fold_par(), pf_fold() or pf_circ_fold() first to fill the base pair probability array
See also
pf_fold(), pf_circ_fold(), vrna_idx_row_wise()
Returns
A pointer to the base pair probability array
int get_pf_arrays ( short **  S_p,
short **  S1_p,
char **  ptype_p,
FLT_OR_DBL **  qb_p,
FLT_OR_DBL **  qm_p,
FLT_OR_DBL **  q1k_p,
FLT_OR_DBL **  qln_p 
)

#include <ViennaRNA/part_func.h>

Get the pointers to (almost) all relavant computation arrays used in partition function computation.

Precondition
In order to assign meaningful pointers, you have to call pf_fold_par() or pf_fold() first!
See also
pf_fold_par(), pf_fold(), pf_circ_fold()
Parameters
[out]S_pA pointer to the 'S' array (integer representation of nucleotides)
[out]S1_pA pointer to the 'S1' array (2nd integer representation of nucleotides)
[out]ptype_pA pointer to the pair type matrix
[out]qb_pA pointer to the QB matrix
[out]qm_pA pointer to the QM matrix
[out]q1k_pA pointer to the 5' slice of the Q matrix ( $q1k(k) = Q(1, k)$)
[out]qln_pA pointer to the 3' slice of the Q matrix ( $qln(l) = Q(l, n)$)
Returns
Non Zero if everything went fine, 0 otherwise
double mean_bp_distance ( int  length)

#include <ViennaRNA/part_func.h>

Get the mean base pair distance of the last partition function computation.

Deprecated:
Use vrna_mean_bp_distance() or vrna_mean_bp_distance_pr() instead!
See also
vrna_mean_bp_distance(), vrna_mean_bp_distance_pr()
Parameters
length
Returns
mean base pair distance in thermodynamic ensemble
double mean_bp_distance_pr ( int  length,
FLT_OR_DBL *  pr 
)

#include <ViennaRNA/part_func.h>

Get the mean base pair distance in the thermodynamic ensemble.

This is a threadsafe implementation of mean_bp_dist() !

$<d> = \sum_{a,b} p_a p_b d(S_a,S_b)$
this can be computed from the pair probs $p_ij$ as
$<d> = \sum_{ij} p_{ij}(1-p_{ij})$

Deprecated:
Use vrna_mean_bp_distance() or vrna_mean_bp_distance_pr() instead!
Parameters
lengthThe length of the sequence
prThe matrix containing the base pair probabilities
Returns
The mean pair distance of the structure ensemble
vrna_ep_t* stackProb ( double  cutoff)

#include <ViennaRNA/part_func.h>

Get the probability of stacks.

Deprecated:
Use vrna_stack_prob() instead!
void init_pf_fold ( int  length)

#include <ViennaRNA/part_func.h>

Allocate space for pf_fold()

Deprecated:
This function is obsolete and will be removed soon!
vrna_dimer_pf_t co_pf_fold ( char *  sequence,
char *  structure 
)

#include <ViennaRNA/part_func_co.h>

Calculate partition function and base pair probabilities.

This is the cofold partition function folding. The second molecule starts at the cut_point nucleotide.

Note
OpenMP: Since this function relies on the global parameters do_backtrack, dangles, temperature and pf_scale it is not threadsafe according to concurrent changes in these variables! Use co_pf_fold_par() instead to circumvent this issue.
Deprecated:
{Use vrna_pf_dimer() instead!}
Parameters
sequenceConcatenated RNA sequences
structureWill hold the structure or constraints
Returns
vrna_dimer_pf_t structure containing a set of energies needed for concentration computations.
vrna_dimer_pf_t co_pf_fold_par ( char *  sequence,
char *  structure,
vrna_exp_param_t *  parameters,
int  calculate_bppm,
int  is_constrained 
)

#include <ViennaRNA/part_func_co.h>

Calculate partition function and base pair probabilities.

This is the cofold partition function folding. The second molecule starts at the cut_point nucleotide.

Deprecated:
Use vrna_pf_dimer() instead!
See also
get_boltzmann_factors(), co_pf_fold()
Parameters
sequenceConcatenated RNA sequences
structurePointer to the structure constraint
parametersData structure containing the precalculated Boltzmann factors
calculate_bppmSwitch to turn Base pair probability calculations on/off (0==off)
is_constrainedSwitch to indicate that a structure contraint is passed via the structure argument (0==off)
Returns
vrna_dimer_pf_t structure containing a set of energies needed for concentration computations.
void compute_probabilities ( double  FAB,
double  FEA,
double  FEB,
vrna_ep_t *  prAB,
vrna_ep_t *  prA,
vrna_ep_t *  prB,
int  Alength 
)

#include <ViennaRNA/part_func_co.h>

Compute Boltzmann probabilities of dimerization without homodimers.

Given the pair probabilities and free energies (in the null model) for a dimer AB and the two constituent monomers A and B, compute the conditional pair probabilities given that a dimer AB actually forms. Null model pair probabilities are given as a list as produced by assign_plist_from_pr(), the dimer probabilities 'prAB' are modified in place.

Deprecated:
{ Use vrna_pf_dimer_probs() instead!}
Parameters
FABfree energy of dimer AB
FEAfree energy of monomer A
FEBfree energy of monomer B
prABpair probabilities for dimer
prApair probabilities monomer
prBpair probabilities monomer
AlengthLength of molecule A
void init_co_pf_fold ( int  length)

#include <ViennaRNA/part_func_co.h>

DO NOT USE THIS FUNCTION ANYMORE

Deprecated:
{ This function is deprecated and will be removed soon!}
FLT_OR_DBL* export_co_bppm ( void  )

#include <ViennaRNA/part_func_co.h>

Get a pointer to the base pair probability array.

Accessing the base pair probabilities for a pair (i,j) is achieved by 

FLT_OR_DBL *pr = export_bppm(); pr_ij = pr[iindx[i]-j];
Deprecated:
This function is deprecated and will be removed soon! The base pair probability array is available through the vrna_fold_compound_t data structure, and its associated vrna_mx_pf_t member.
See also
vrna_idx_row_wise()
Returns
A pointer to the base pair probability array
void free_co_pf_arrays ( void  )

#include <ViennaRNA/part_func_co.h>

Free the memory occupied by co_pf_fold()

Deprecated:
This function will be removed for the new API soon! See vrna_pf_dimer(), vrna_fold_compound(), and vrna_fold_compound_free() for an alternative
void update_co_pf_params ( int  length)

#include <ViennaRNA/part_func_co.h>

Recalculate energy parameters.

This function recalculates all energy parameters given the current model settings.

Deprecated:
Use vrna_exp_params_subst() instead!
Parameters
lengthLength of the current RNA sequence
void update_co_pf_params_par ( int  length,
vrna_exp_param_t *  parameters 
)

#include <ViennaRNA/part_func_co.h>

Recalculate energy parameters.

This function recalculates all energy parameters given the current model settings. It's second argument can either be NULL or a data structure containing the precomputed Boltzmann factors. In the first scenario, the necessary data structure will be created automatically according to the current global model settings, i.e. this mode might not be threadsafe. However, if the provided data structure is not NULL, threadsafety for the model parameters dangles, pf_scale and temperature is regained, since their values are taken from this data structure during subsequent calculations.

Deprecated:
Use vrna_exp_params_subst() instead!
Parameters
lengthLength of the current RNA sequence
parametersdata structure containing the precomputed Boltzmann factors
void assign_plist_from_db ( vrna_ep_t **  pl,
const char *  struc,
float  pr 
)

#include <ViennaRNA/utils/structures.h>

Create a vrna_ep_t from a dot-bracket string.

The dot-bracket string is parsed and for each base pair an entry in the plist is created. The probability of each pair in the list is set by a function parameter.

The end of the plist is marked by sequence positions i as well as j equal to 0. This condition should be used to stop looping over its entries

Deprecated:
Use vrna_plist() instead
Parameters
plA pointer to the vrna_ep_t that is to be created
strucThe secondary structure in dot-bracket notation
prThe probability for each base pair
void assign_plist_from_pr ( vrna_ep_t **  pl,
FLT_OR_DBL *  probs,
int  length,
double  cutoff 
)

#include <ViennaRNA/utils/structures.h>

Create a vrna_ep_t from a probability matrix.

The probability matrix given is parsed and all pair probabilities above the given threshold are used to create an entry in the plist

The end of the plist is marked by sequence positions i as well as j equal to 0. This condition should be used to stop looping over its entries

Note
This function is threadsafe
Deprecated:
Use vrna_plist_from_probs() instead!
Parameters
[out]plA pointer to the vrna_ep_t that is to be created
[in]probsThe probability matrix used for creating the plist
[in]lengthThe length of the RNA sequence
[in]cutoffThe cutoff value
float alipf_fold ( const char **  sequences,
char *  structure,
vrna_ep_t **  pl 
)

#include <ViennaRNA/alifold.h>

The partition function version of alifold() works in analogy to pf_fold(). Pair probabilities and information about sequence covariations are returned via the 'pi' variable as a list of vrna_pinfo_t structs. The list is terminated by the first entry with pi.i = 0.

Deprecated:
Use vrna_pf() instead
Parameters
sequences
structure
pl
Returns
float alipf_circ_fold ( const char **  sequences,
char *  structure,
vrna_ep_t **  pl 
)

#include <ViennaRNA/alifold.h>

Deprecated:
Use vrna_pf() instead
Parameters
sequences
structure
pl
Returns
FLT_OR_DBL* export_ali_bppm ( void  )

#include <ViennaRNA/alifold.h>

Get a pointer to the base pair probability array.

Accessing the base pair probabilities for a pair (i,j) is achieved by 

FLT_OR_DBL *pr = export_bppm(); pr_ij = pr[iindx[i]-j];
Deprecated:
Usage of this function is discouraged! The new vrna_fold_compound_t allows direct access to the folding matrices, including the pair probabilities! The pair probability array returned here reflects the one of the latest call to vrna_pf(), or any of the old API calls for consensus structure partition function folding.
See also
vrna_fold_compound_t, vrna_fold_compound_comparative(), and vrna_pf()
Returns
A pointer to the base pair probability array
void free_alipf_arrays ( void  )

#include <ViennaRNA/alifold.h>

Free the memory occupied by folding matrices allocated by alipf_fold, alipf_circ_fold, etc.

Deprecated:
Usage of this function is discouraged! This function only free's memory allocated by old API function calls. Memory allocated by any of the new API calls (starting with vrna_) will be not affected!
See also
vrna_fold_compound_t, vrna_vrna_fold_compound_free()
char* alipbacktrack ( double *  prob)

#include <ViennaRNA/alifold.h>

Sample a consensus secondary structure from the Boltzmann ensemble according its probability.

Deprecated:
Use vrna_pbacktrack() instead!
Parameters
probto be described (berni)
Returns
A sampled consensus secondary structure in dot-bracket notation
int get_alipf_arrays ( short ***  S_p,
short ***  S5_p,
short ***  S3_p,
unsigned short ***  a2s_p,
char ***  Ss_p,
FLT_OR_DBL **  qb_p,
FLT_OR_DBL **  qm_p,
FLT_OR_DBL **  q1k_p,
FLT_OR_DBL **  qln_p,
short **  pscore 
)

#include <ViennaRNA/alifold.h>

Get pointers to (almost) all relavant arrays used in alifold's partition function computation.

Note
To obtain meaningful pointers, call alipf_fold first!
See also
pf_alifold(), alipf_circ_fold()
Deprecated:
It is discouraged to use this function! The new vrna_fold_compound_t allows direct access to all necessary consensus structure prediction related variables!
See also
vrna_fold_compound_t, vrna_fold_compound_comparative(), vrna_pf()
Parameters
S_pA pointer to the 'S' array (integer representation of nucleotides)
S5_pA pointer to the 'S5' array
S3_pA pointer to the 'S3' array
a2s_pA pointer to the alignment-column to sequence position mapping array
Ss_pA pointer to the 'Ss' array
qb_pA pointer to the QB matrix
qm_pA pointer to the QM matrix
q1k_pA pointer to the 5' slice of the Q matrix ( $q1k(k) = Q(1, k)$)
qln_pA pointer to the 3' slice of the Q matrix ( $qln(l) = Q(l, n)$)
pscoreA pointer to the start of a pscore list
Returns
Non Zero if everything went fine, 0 otherwise