1#!/usr/local/bin/bash 2# 3# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org) 4# 5# Licensed under the Apache License, Version 2.0 (the "License"); 6# you may not use this file except in compliance with the License. 7# You may obtain a copy of the License at 8# 9# http://www.apache.org/licenses/LICENSE-2.0 10# 11# Unless required by applicable law or agreed to in writing, software 12# distributed under the License is distributed on an "AS IS" BASIS, 13# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 14# See the License for the specific language governing permissions and 15# limitations under the License. 16# 17 18if [ "$1" = "--help" ]; then 19cat <<EOF 20${0##*/}, version %version% 21This script implements the initialization for every step in a generic way 22 23Usage: ${0##*/} 24EOF 25 exit 0 26fi 27 28sim_prog="$(csg_get_property cg.inverse.program)" 29otype="$(csg_get_property cg.inverse.optimizer.type)" 30 31#get new pot from last step and make it current potential 32for_all "non-bonded bonded" 'cp_from_last_step --rename $(csg_get_interaction_property name).pot.new $(csg_get_interaction_property name).pot.cur' 33 34cp_from_last_step --rename "${otype}.state.new" "${otype}.state.cur" 35if [[ $otype = cma ]]; then 36 cp_from_last_step --rename "${otype}.internal_state.new" "${otype}.internal_state.cur" 37fi 38 39#initialize sim_prog 40do_external initstep $sim_prog 41