diff --git a/Source/bonds.py b/Source/bonds.py index bd3e72f..882713c 100644 --- a/Source/bonds.py +++ b/Source/bonds.py @@ -1,3 +1,4 @@ +from __future__ import division import pickle,sys,os,math,Source.calculations @@ -350,9 +351,9 @@ class bondmaker: #print('z range: [%6.2f;%6.2f] %6.2f'%(zmin,zmax,zlen)) # how many boxes do we need in each dimension? - self.no_box_x = max(1, math.ceil(xlen/box_size)) - self.no_box_y = max(1, math.ceil(ylen/box_size)) - self.no_box_z = max(1, math.ceil(zlen/box_size)) + self.no_box_x = max(1, int(math.ceil(xlen/box_size))) + self.no_box_y = max(1, int(math.ceil(ylen/box_size))) + self.no_box_z = max(1, int(math.ceil(zlen/box_size))) #print('No. box x: %6.2f'%self.no_box_x) #print('No. box y: %6.2f'%self.no_box_y) diff --git a/Source/calculations.py b/Source/calculations.py index ed9f6aa..ae71054 100644 --- a/Source/calculations.py +++ b/Source/calculations.py @@ -1,5 +1,5 @@ - +from __future__ import division import math, Source.protonate, Source.bonds,copy, sys diff --git a/Source/conformation_container.py b/Source/conformation_container.py index c327390..f042192 100644 --- a/Source/conformation_container.py +++ b/Source/conformation_container.py @@ -2,6 +2,7 @@ # Container for molecular conformations # +from __future__ import division import Source.group, Source.determinants, Source.determinant, Source.ligand, Source.output, Source.coupled_groups, functools class Conformation_container: diff --git a/Source/coupled_groups.py b/Source/coupled_groups.py index 06d966f..5be0513 100644 --- a/Source/coupled_groups.py +++ b/Source/coupled_groups.py @@ -1,4 +1,5 @@ +from __future__ import division import math, Source.output, Source.group, Source.lib, itertools diff --git a/Source/group.py b/Source/group.py index 105b742..99fabaf 100644 --- a/Source/group.py +++ b/Source/group.py @@ -2,6 +2,7 @@ # Class for storing groups important for propka calculations # +from __future__ import division import Source.ligand, Source.determinant, Source.ligand_pka_values, math, Source.protonate my_protonator = Source.protonate.Protonate(verbose=False) diff --git a/Source/molecular_container.py b/Source/molecular_container.py index 83812f7..e95be4c 100755 --- a/Source/molecular_container.py +++ b/Source/molecular_container.py @@ -3,7 +3,7 @@ # Molecular container for storing all contents of pdb files # # - +from __future__ import division import os, Source.pdb, sys, Source.version, Source.output, Source.conformation_container, Source.group, Source.lib class Molecular_container: diff --git a/Source/protonate.py b/Source/protonate.py index 92ab0f9..fcc46e4 100755 --- a/Source/protonate.py +++ b/Source/protonate.py @@ -1,5 +1,6 @@ #!/usr/bin/python +from __future__ import division from Source.vector_algebra import * import Source.bonds, Source.pdb, Source.atom diff --git a/Tests/runtest.py b/Tests/runtest.py index 1ce29ab..7bcef10 100755 --- a/Tests/runtest.py +++ b/Tests/runtest.py @@ -4,6 +4,7 @@ from subprocess import call import os, re +import sys pdbs = ['1FTJ-Chain-A', '1HPX', @@ -14,7 +15,7 @@ for pdb in pdbs: print('RUNNING '+pdb) # Run pka calculation - call(['../propka.py','pdb/'+pdb+'.pdb'], stdout = open(pdb+'.out', 'w+')) + call([sys.executable, '../propka.py','pdb/'+pdb+'.pdb'], stdout = open(pdb+'.out', 'w+')) # Test pka predictiona result = open('results/'+pdb+'.dat','r')