blob: f186f3387cee9a315288eccf95e7fb91bf083639 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
|
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))
#==============================
|
GitWeb
