Merge pull request #222 from Lnaden/fixComputeMultiple

Fixed a typo in computeMultipleExpectations
choderalab · Mar 30, 2016 · e2d0ef0 · e2d0ef0
2 parents 1f1aa86 + 298c85d
commit e2d0ef0
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diff --git a/devtools/travis-ci/install.sh b/devtools/travis-ci/install.sh
@@ -3,7 +3,7 @@ pushd .
 cd $HOME
 
 # Install Miniconda
-MINICONDA=Miniconda-latest-Linux-x86_64.sh
+MINICONDA=Miniconda2-latest-Linux-x86_64.sh
 MINICONDA_HOME=$HOME/miniconda
 MINICONDA_MD5=$(curl -s http://repo.continuum.io/miniconda/ | grep -A3 $MINICONDA | sed -n '4p' | sed -n 's/ *<td>\(.*\)<\/td> */\1/p')
 wget -q http://repo.continuum.io/miniconda/$MINICONDA

diff --git a/pymbar/mbar.py b/pymbar/mbar.py
@@ -1004,7 +1004,7 @@ def computeMultipleExpectations(self, A_in, u_n, compute_uncertainty=True, compu
 
         if compute_uncertainty or compute_covariance:
             Adiag = np.zeros([2*I,2*I],dtype=np.float64)
-            diag = np.ones(2*K,dtype=np.float64)
+            diag = np.ones(2*I,dtype=np.float64)
             diag[0:I] = diag[I:2*I] = inner_results['observables']-inner_results['Amin']
             np.fill_diagonal(Adiag,diag)
             Theta = Adiag*inner_results['Theta']*Adiag