FAQ | This is a LIVE service | Changelog

Skip to content
Snippets Groups Projects
Commit 9d34d42a authored by M.D. Driver's avatar M.D. Driver
Browse files

update to check for zero value association constant.

parent 49dd4db8
No related branches found
No related tags found
No related merge requests found
...@@ -31,6 +31,7 @@ First term in expression. Derivation: ...@@ -31,6 +31,7 @@ First term in expression. Derivation:
import logging import logging
import numpy as np import numpy as np
import sys
import solventmapcreator.polynomialanalysis.polynomialvaluecalculator as polyvalcalc import solventmapcreator.polynomialanalysis.polynomialvaluecalculator as polyvalcalc
logging.basicConfig() logging.basicConfig()
...@@ -77,6 +78,9 @@ def calculate_binding_energy(epsilon_i, epsilon_j, temperature, theta): ...@@ -77,6 +78,9 @@ def calculate_binding_energy(epsilon_i, epsilon_j, temperature, theta):
This is in kJ/mol. This is in kJ/mol.
""" """
association_constant = calculate_association_constant(epsilon_i, epsilon_j, temperature) association_constant = calculate_association_constant(epsilon_i, epsilon_j, temperature)
#when interactions are very repulsive, then association constant is close to 0.
if association_constant <= sys.float_info.epsilon:
association_constant = sys.float_info.epsilon
fraction_numerator = -1.0 + np.sqrt(1.0 + 8*association_constant*theta) fraction_numerator = -1.0 + np.sqrt(1.0 + 8*association_constant*theta)
fraction_denominator = 4 * association_constant * theta fraction_denominator = 4 * association_constant * theta
return 2 * (GAS_CONSTANT * CONVERSION_FROM_J_TO_KJ) * temperature * np.log(fraction_numerator/fraction_denominator) return 2 * (GAS_CONSTANT * CONVERSION_FROM_J_TO_KJ) * temperature * np.log(fraction_numerator/fraction_denominator)
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment