Commit 8cfa45eb by Christoph Junghans

### update_imc.sh: remove pack and unpack

parent 33a9b558
 ... @@ -36,13 +36,10 @@ imc_groups=\$(csg_get_interaction_property --all inverse.imc.group) ... @@ -36,13 +36,10 @@ imc_groups=\$(csg_get_interaction_property --all inverse.imc.group) imc_groups=\$(remove_duplicate \$imc_groups) imc_groups=\$(remove_duplicate \$imc_groups) [[ -z \${imc_groups} ]] && die "\${0##*/}: No imc groups defined" [[ -z \${imc_groups} ]] && die "\${0##*/}: No imc groups defined" for group in \$imc_groups; do 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 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" 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})" msg "solving linear equations for imc group '\$group' (regularization \${reg})" critical csg_imcrepack --in \${group} --out \${group}.packed critical csg_imc_solve --imcfile "\${group}.imc" --gmcfile "\${group}.gmc" --idxfile "\${group}.idx" --regularization "\${reg}" --outputfile "\${group}.sol" 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 done done for_all "non-bonded bonded" do_external imc purify for_all "non-bonded bonded" do_external imc purify
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