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(parent: bce7c0e) | patch
Precision fix for rescbt code.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Wed, 13 Feb 2019 19:13:58 +0000 (20:13 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Mon, 18 Feb 2019 08:08:42 +0000 (09:08 +0100)
commitdfa2114913705207ddf932ef753859cf46dfa851
treea686bc91aa745b0cc9707764b7e19d6ff47024b4tree | snapshot
parentbce7c0ecd3dc4d4a82a0b5a0563aa9d6dd7c59bccommit | diff
Precision fix for rescbt code.

The compute_restangles function was not sufficiently
precise. In fact it return completely different
results in single and double precision. By making part
of the function work in double the issue is fixed.

New tests added.

Part of #2795
Fixes #2862

Change-Id: Iad7f2bc45be996ba3e16358aab838c5427b157b8
22 files changed:
src/gromacs/listed_forces/bonded.cpp diff | blob | history
src/gromacs/listed_forces/restcbt.cpp diff | blob | history
src/gromacs/listed_forces/restcbt.h diff | blob | history
src/gromacs/listed_forces/tests/bonded.cpp diff | blob | history
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_36.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_37.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_38.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_39.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_40.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_41.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_42.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_43.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_44.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_45.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_46.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_47.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_48.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_49.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_50.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_51.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_52.xml [new file with mode: 0644] blob
src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_53.xml [new file with mode: 0644] blob
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