Merge pull request #430 from votca/imc_drop_crop

imc: drop crop potential

share/scripts/inverse/csg_table

@@ -101,7 +101,6 @@ convergence_check default convergence_check_default.sh
 
 # table preparation
 resample target resample_target.sh
-dpot crop dpot_crop.pl
 
 # ibi specific stuff
 update ibi update_ibi.sh
@@ -110,7 +109,7 @@ update ibi_pot update_ibi_pot.pl
 
 # imc specific stuff
 update imc update_imc.sh
-imc purify imc_purify.sh
+update imc_single update_imc_single.sh
 
 # optimzer(generic) stuff
 optimizer prepare_state optimizer_prepare_state.sh

share/scripts/inverse/update_imc.sh

@@ -42,4 +42,4 @@ for group in $imc_groups; do
   critical csg_imc_solve --imcfile "${group}.imc" --gmcfile "${group}.gmc" --idxfile "${group}.idx" --regularization "${reg}"
 done
 
-for_all "non-bonded bonded" do_external imc purify
+for_all "non-bonded bonded" do_external update imc_single

share/scripts/inverse/imc_purify.sh → share/scripts/inverse/update_imc_single.sh

@@ -1,6 +1,6 @@
 #!/bin/bash
 #
-# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
+# Copyright 2009-2019 The VOTCA Development Team (http://www.votca.org)
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -18,37 +18,32 @@
 if [ "$1" = "--help" ]; then
 cat <<EOF
 ${0##*/}, version %version%
-This scripts cleans up the dpot tables for each interaction when using IMC
+This scripts multiplies the dpot tables for each interaction when using IMC by kBT
+and handles potential update schemes
 
 Usage: ${0##*/}
 EOF
    exit 0
 fi
 
-name=$(csg_get_interaction_property name)
-min=$(csg_get_interaction_property min)
-max=$(csg_get_interaction_property max)
-step=$(csg_get_interaction_property step)
-kBT=$(csg_get_property cg.inverse.kBT)
-bondtype="$(csg_get_interaction_property bondtype)"
-
-echo "purifying dpot for $name"
-
-comment="$(get_table_comment)"
-critical csg_resample --in ${name}.dpot.imc --out ${name}.dpot.impure --grid ${min}:${step}:${max} --comment "$comment"
 step_nr=$(get_current_step_nr)
 scheme=( $(csg_get_interaction_property inverse.do_potential) )
 scheme_nr=$(( ( $step_nr - 1 ) % ${#scheme[@]} ))
+name=$(csg_get_interaction_property name)
 
 if [ "${scheme[$scheme_nr]}" = 1 ]; then
   echo "Update potential ${name} : yes"
-  do_external table linearop --withflag o ${name}.dpot.impure ${name}.dpot.impure 0 0
-  do_external table linearop --withflag i ${name}.dpot.impure ${name}.dpot.impure $kBT 0
+  kBT=$(csg_get_property cg.inverse.kBT)
+  is_num "${kBT}" || die "${0##*/}: cg.inverse.kBT should be a number, but found '$kBT'"
+  do_external table linearop "${name}.dpot.imc" "${name}.dpot.imc.kBT" "$kBT" 0
 
-  do_external dpot crop ${name}.dpot.impure  ${name}.dpot.after_crop
-  do_external potential shift --type "${bondtype}" ${name}.dpot.after_crop ${name}.dpot.new
+  bondtype="$(csg_get_interaction_property bondtype)"
+  do_external potential shift --type "${bondtype}" "${name}.dpot.imc.kBT" "${name}.dpot.new"
 else
   echo "Update potential ${name} : no"
-  do_external table linearop ${name}.dpot.impure ${name}.dpot.new 0 0
+  min=$(csg_get_interaction_property min)
+  max=$(csg_get_interaction_property max)
+  step=$(csg_get_interaction_property step)
+  do_external table dummy "${min}:${step}:${max}" "${name}.dpot.new"
 fi