Merge pull request #4 from votca/electrostatics

Author: junghans

CMakeLists.txt

@@ -0,0 +1,6 @@
+cmake_minimum_required(VERSION 3.1)
+
+project(xtp-tutorials)
+
+set(PROJECT_VERSION "1.6-dev")
+

Methane/.gitignore GROMACS/KMC_Methane/.gitignoreMethane/.gitignore renamed to GROMACS/KMC_Methane/.gitignore

@@ -1,4 +1,5 @@
 state.sql
+state.hdf5
 OPTIONFILES/*
 *.pdb
 *.jobs

GROMACS/KMC_Methane/change_energy.py

@@ -0,0 +1,20 @@
+#!/usr/bin/python
+
+import lxml.etree as lxml
+import argparse as ap
+parser=ap.ArgumentParser(description="")
+parser.add_argument("-j","--jobfile",required=True, help="jobfile to parse data from")
+args=parser.parse_args()
+
+
+xmlparser=lxml.XMLParser(remove_comments=True)
+tree = lxml.parse(args.jobfile,xmlparser)
+root = tree.getroot()
+for entry in root.iter('job'): 
+    output=entry.find("output")
+    regions=output.find("regions")
+    region=regions.find("region")
+    estat=region.find("E_static").text
+    output.find("E_tot").text=estat
+
+print(lxml.tostring(root, pretty_print=True))