RNAlib-2.2.0-RC3
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Partition Function Cofolding. More...
Files | |
file | part_func_co.h |
Partition function for two RNA sequences. | |
Functions | |
cofoldF | vrna_co_pf_fold (vrna_fold_compound *vc, char *structure) |
Calculate partition function and base pair probabilities of nucleic acid/nucleic acid dimers. More... | |
void | vrna_co_pf_dimer_probs (double FAB, double FA, double FB, struct plist *prAB, const plist *prA, const plist *prB, int Alength, const vrna_exp_param_t *exp_params) |
Compute Boltzmann probabilities of dimerization without homodimers. More... | |
ConcEnt * | vrna_co_pf_get_concentrations (double FcAB, double FcAA, double FcBB, double FEA, double FEB, const double *startconc, const vrna_exp_param_t *exp_params) |
Given two start monomer concentrations a and b, compute the concentrations in thermodynamic equilibrium of all dimers and the monomers. More... | |
Variables | |
int | mirnatog |
Toggles no intrabp in 2nd mol. | |
double | F_monomer [2] |
Free energies of the two monomers. | |
Partition Function Cofolding.
To simplify the implementation the partition function computation is done internally in a null model that does not include the duplex initiation energy, i.e. the entropic penalty for producing a dimer from two monomers). The resulting free energies and pair probabilities are initially relative to that null model. In a second step the free energies can be corrected to include the dimerization penalty, and the pair probabilities can be divided into the conditional pair probabilities given that a re dimer is formed or not formed. See [1] for further details.
cofoldF vrna_co_pf_fold | ( | vrna_fold_compound * | vc, |
char * | structure | ||
) |
Calculate partition function and base pair probabilities of nucleic acid/nucleic acid dimers.
This is the cofold partition function folding.
vc | the fold compound data structure |
structure | Will hold the structure or constraints |
void vrna_co_pf_dimer_probs | ( | double | FAB, |
double | FA, | ||
double | FB, | ||
struct plist * | prAB, | ||
const plist * | prA, | ||
const plist * | prB, | ||
int | Alength, | ||
const vrna_exp_param_t * | exp_params | ||
) |
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.
FAB | free energy of dimer AB |
FEA | free energy of monomer A |
FEB | free energy of monomer B |
prAB | pair probabilities for dimer |
prA | pair probabilities monomer |
prB | pair probabilities monomer |
Alength | Length of molecule A |
exp_params | The precomputed Boltzmann factors |
ConcEnt* vrna_co_pf_get_concentrations | ( | double | FcAB, |
double | FcAA, | ||
double | FcBB, | ||
double | FEA, | ||
double | FEB, | ||
const double * | startconc, | ||
const vrna_exp_param_t * | exp_params | ||
) |
Given two start monomer concentrations a and b, compute the concentrations in thermodynamic equilibrium of all dimers and the monomers.
This function takes an array 'startconc' of input concentrations with alternating entries for the initial concentrations of molecules A and B (terminated by two zeroes), then computes the resulting equilibrium concentrations from the free energies for the dimers. Dimer free energies should be the dimer-only free energies, i.e. the FcAB entries from the cofoldF struct.
FEAB | Free energy of AB dimer (FcAB entry) |
FEAA | Free energy of AA dimer (FcAB entry) |
FEBB | Free energy of BB dimer (FcAB entry) |
FEA | Free energy of monomer A |
FEB | Free energy of monomer B |
startconc | List of start concentrations [a0],[b0],[a1],[b1],...,[an][bn],[0],[0] |
exp_params | The precomputed Boltzmann factors |