#!/bin/bash
#convienience function to change xml option
changeoption(){
sed -i "s&<${1}.*>.*</${1}>&<${1}>${2}</${1}>&" $3
}
#convienience function to delete xml option
deleteoption(){
sed -i "s&<${1}.*>.*</${1}>&&" $2
}
echo $VOTCASHARE
#make OPTIONFILE folder, you can put all options into a single options.xml file but experience has shown, that this is better.
mkdir OPTIONFILES
#copy kmcmultiple from votca share folder to here
cp $VOTCASHARE/xtp/xml/kmcmultiple.xml OPTIONFILES/
changeoption runtime 1000 OPTIONFILES/kmcmultiple.xml
changeoption outputtime 10 OPTIONFILES/kmcmultiple.xml
changeoption field "0 0 0" OPTIONFILES/kmcmultiple.xml
changeoption carriertype "singlet" OPTIONFILES/kmcmultiple.xml
changeoption rates "calculate" OPTIONFILES/kmcmultiple.xml
#run kmcmultiple calculator
xtp_run -e kmcmultiple -o OPTIONFILES/kmcmultiple.xml -f state.hdf5
#copy kmclifetime from votca share folder to here
cp $VOTCASHARE/xtp/xml/kmclifetime.xml OPTIONFILES/
changeoption numberofinsertions 5 OPTIONFILES/kmclifetime.xml
#run kmclifetime calculator
# the lifetimes.xml file has to be created from hand.
xtp_run -e kmclifetime -o OPTIONFILES/kmclifetime.xml -f state.hdf5