#!/usr/bin/env python
"""EnergyParams class and instances of entropy and enthalpy params.

The enthalpy and entropy params for the 10 Watson-Crick nearest-neighbor 
interactions, initiation corrections, and symmetry corrections
are taken from SantaLucia, PNAS vol 95 1460-1465

GC_INIT is the initiation parameter for duplexes that contain AT LEAST ONE 
GC base pair, while AT_INIT is the initiation parameter for duplexes that 
contain ONLY AT base pairs. (quoted from SantaLucia, Allawi, and Seneviratne, 
Biochemistry, 1996, 3555-3562.)

The SYM term is added into the entropy or enthalpy calculation IFF the 
sequence is self-complementary (seq = revComp of seq)
"""

__author__ = "Amanda Birmingham"
__copyright__ = "Copyright 2007-2012, The Cogent Project"
__credits__ = ["Amanda Birmingham", "Rob Knight"]
__license__ = "GPL"
__version__ = "1.5.3"
__maintainer__ = "Amanda Birmingham"
__email__ = "amanda.birmingham@thermofisher.com"
__status__ = "Production"

class EnergyParams(object):
    """A data structure to hold parameters used in energy calculations"""
    
    def __init__(self, nearest_neighbor_vals, gc_init, at_init, sym_correct):
        """Store the input params for later reference
        
        nearest_neighbor_vals: a dictionary or dictionary-castable object 
            keyed by each nearest-neighbor pair and holding a value for each.
        gc_init: a floating-point castable value holding the initiation 
            parameter for duplexes that contain AT LEAST ONE GC base pair
        at_init: a floating-point castable value holding the initiation 
            parameter for duplexes that contain ONLY AT base pairs
        sym_correct: a floating-point castable value that is added into the
            calculation if a sequence is self-complementary
        """
        
        self.nearestNeighbors = dict(nearest_neighbor_vals)
        self.gcInit = float(gc_init)
        self.atInit = float(at_init)
        self.symCorrection = float(sym_correct)
    #end __init__
#end EnergyParams

#--------------------------
#Enthalpies are in kcal/mol, assumed to be salt concentration independent
_NN_ENTHALPIES = {  "AA":-7.9, "TT":-7.9, "AT":-7.2, "TA":-7.2, \
        "CA":-8.5, "TG":-8.5, "GT":-8.4, "AC":-8.4, \
        "CT":-7.8, "AG":-7.8, "GA":-8.2, "TC":-8.2, \
        "CG":-10.6, "GC":-9.8, "GG":-8.0, "CC":-8.0}
        
_ENTHALPY_GC_INIT = 0.1
_ENTHALPY_AT_INIT = 2.3
_ENTHALPY_SYM = 0
#--------------------------

#--------------------------
#Entropies are in cal/Kelvin*mol, at 1 M NaCl
_NN_ENTROPIES = {   "AA":-22.2, "TT":-22.2, "AT":-20.4, "TA":-21.3, \
        "CA":-22.7, "TG":-22.7, "GT":-22.4, "AC":-22.4, \
        "CT":-21.0, "AG":-21.0, "GA":-22.2, "TC":-22.2, \
        "CG":-27.2, "GC":-24.4, "GG":-19.9, "CC":-19.9}
_ENTROPY_GC_INIT = -2.8
_ENTROPY_AT_INIT = 4.1
_ENTROPY_SYM = -1.4
#--------------------------

#--------------------------
#Module level public EnergyParams instances (one for entropy, one for energy)
ENTHALPY_PARAMS = EnergyParams(_NN_ENTHALPIES,_ENTHALPY_GC_INIT, \
                                _ENTHALPY_AT_INIT, _ENTHALPY_SYM)
ENTROPY_PARAMS = EnergyParams(_NN_ENTROPIES, _ENTROPY_GC_INIT, \
                                _ENTROPY_AT_INIT, _ENTROPY_SYM)
#--------------------------
