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(parent: 0b5bbc4) | patch
Extract COM handling from trjconv
authorPaul Bauer <paul.bauer.q@gmail.com>
Tue, 9 Jun 2020 12:00:05 +0000 (12:00 +0000)
committerChristian Blau <cblau.mail@gmail.com>
Tue, 9 Jun 2020 12:00:05 +0000 (12:00 +0000)
commit437c3651d05e0b8f4869002403d711b042a245f2
treee827b99125590f8ba519cfd522a7f6e0f5efd735tree | snapshot
parent0b5bbc4124f632c80c047ab33a48d24a9a2e96dfcommit | diff
Extract COM handling from trjconv

This extract refactored functions for the molecule and residue COM based
shift of atoms from trjconv to classes that perform those operations.

TODO tests

Change-Id: I2198c08a35c27a4aae26413bfe1c3eab31c16763
32 files changed:
src/gromacs/pbcutil/com.cpp [new file with mode: 0644] blob
src/gromacs/pbcutil/com.h [new file with mode: 0644] blob
src/gromacs/pbcutil/pbcenums.h diff | blob | history
src/gromacs/pbcutil/tests/CMakeLists.txt diff | blob | history
src/gromacs/pbcutil/tests/com.cpp [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_0.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_1.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_10.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_11.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_12.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_13.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_14.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_15.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_16.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_17.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_18.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_19.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_2.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_20.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_21.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_22.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_23.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_24.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_25.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_26.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_3.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_4.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_5.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_6.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_7.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_8.xml [new file with mode: 0644] blob
src/gromacs/pbcutil/tests/refdata/CorrectCoordinates_COMInPlaceTest_MatrixDefault_9.xml [new file with mode: 0644] blob
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