Commit 8cfa45eb authored by Christoph Junghans's avatar Christoph Junghans remove pack and unpack

parent 33a9b558
......@@ -36,13 +36,10 @@ imc_groups=$(csg_get_interaction_property --all
imc_groups=$(remove_duplicate $imc_groups)
[[ -z ${imc_groups} ]] && die "${0##*/}: No imc groups defined"
for group in $imc_groups; do
# currently this is a hack! need to create combined array
reg="$(csg_get_property cg.inverse.imc.${group}.reg ${default_reg})" #filter me away
is_num "${reg}" || die "${0##*/}: value of cg.inverse.imc.${group}.reg should be a number"
msg "solving linear equations for imc group '$group' (regularization ${reg})"
critical csg_imcrepack --in ${group} --out ${group}.packed
critical csg_imc_solve --imcfile "${group}.packed.imc" --gmcfile "${group}.packed.gmc" --regularization "${reg}" --outputfile "${group}.packed.sol"
critical csg_imcrepack --in ${group}.packed --unpack ${group}.packed.sol
critical csg_imc_solve --imcfile "${group}.imc" --gmcfile "${group}.gmc" --idxfile "${group}.idx" --regularization "${reg}" --outputfile "${group}.sol"
for_all "non-bonded bonded" do_external imc purify
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