diff options
Diffstat (limited to 'sci-chemistry/ambertools/files/ambertools-1.5-bugfix_28.patch')
| -rw-r--r-- | sci-chemistry/ambertools/files/ambertools-1.5-bugfix_28.patch | 23 |
1 files changed, 0 insertions, 23 deletions
diff --git a/sci-chemistry/ambertools/files/ambertools-1.5-bugfix_28.patch b/sci-chemistry/ambertools/files/ambertools-1.5-bugfix_28.patch deleted file mode 100644 index f186f3387..000000000 --- a/sci-chemistry/ambertools/files/ambertools-1.5-bugfix_28.patch +++ /dev/null @@ -1,23 +0,0 @@ -diff -urN amber11.orig/AmberTools/src/mmpbsa_py/MMPBSA_mods/amberoutputs.py amber11/AmberTools/src/mmpbsa_py/MMPBSA_mods/amberoutputs.py ---- amber11.orig/AmberTools/src/mmpbsa_py/MMPBSA_mods/amberoutputs.py 2012-08-28 13:38:00.864249769 +0300 -+++ amber11/AmberTools/src/mmpbsa_py/MMPBSA_mods/amberoutputs.py 2012-08-28 13:39:15.141238742 +0300 -@@ -2311,7 +2311,7 @@ - def _tot_stdevs(self): - """ Returns the standard deviations of the total based on whether or not we were able to - calculate all frames or not. Use a sample stdev if we were, sum-of-squares if we weren't """ -- if len(self.com_data) != len(self.rec_data) or len(self.com_data) != len(self.lig_data): -+ if len(self.com_data[0]) != len(self.rec_data[0]) or len(self.com_data[0]) != len(self.lig_data[0]): - return math.sqrt(abs(_stdev(self.com_data[0]) ** 2 + _stdev(self.rec_data[0]) ** 2 + _stdev(self.lig_data[0]) ** 2)) - - sum = sum2 = 0 -@@ -2319,8 +2319,8 @@ - sum += self.com_data[0][i] - self.rec_data[0][i] - self.lig_data[0][i] - sum2 += (self.com_data[0][i] - self.rec_data[0][i] - self.lig_data[0][i]) ** 2 - -- avg = sum / len(self.com_data) -- return math.sqrt(abs(sum2 / len(self.com_data) - avg * avg)) -+ avg = sum / len(self.com_data[0]) -+ return math.sqrt(abs(sum2 / len(self.com_data[0]) - avg * avg)) - - #============================== - |