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Commit b56f0197 authored by cmaffeo2's avatar cmaffeo2
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Fix conversion of 'np.interp' to 'interp'

parent f0df2113
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1.0a.dev67 1.0a.dev69
...@@ -13,7 +13,7 @@ _integral = _integrate( lambda t: np.cos(t[np.newaxis,:])*np.sin(t[np.newaxis,:] ...@@ -13,7 +13,7 @@ _integral = _integrate( lambda t: np.cos(t[np.newaxis,:])*np.sin(t[np.newaxis,:]
assert( (np.diff(_integral) <= 0).sum() == 0 ) assert( (np.diff(_integral) <= 0).sum() == 0 )
def k_angle(sep,Lp): def k_angle(sep,Lp):
val = np.exp(-sep/Lp) val = np.exp(-sep/Lp)
return interp(val,_integral,_k) * 0.00030461742 # convert to degree^2 return np.interp(val,_integral,_k) * 0.00030461742 # convert to degree^2
""" Twist! """ """ Twist! """
from scipy.special import erf from scipy.special import erf
...@@ -23,7 +23,7 @@ with np.errstate(divide='ignore',invalid='ignore'): ...@@ -23,7 +23,7 @@ with np.errstate(divide='ignore',invalid='ignore'):
def k_twist(sep,Lp,temperature=295): def k_twist(sep,Lp,temperature=295):
kT = temperature * 0.0019872065 # kcal/mol kT = temperature * 0.0019872065 # kcal/mol
val = np.exp(-sep/Lp) val = np.exp(-sep/Lp)
return interp(val,_integral_twist,_k_twist) * 2 * kT * 0.00030461742 # convert to degree^2 return np.interp(val,_integral_twist,_k_twist) * 2 * kT * 0.00030461742 # convert to degree^2
def _TEST_get_spring_constant(): def _TEST_get_spring_constant():
......
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