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jheninHanatoK
jhenin
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HanatoK
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test: Functional test for atomPermutation
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‎tests/build_tests.sh‎

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@@ -242,6 +242,7 @@ for colvar in \
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"inertia" \
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"inertiaz" \
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"rmsd" \
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"rmsd_sym" \
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"eigenvector" \
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"eigenvector-difference" \
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"eigenvector-normalized" \

‎tests/input_files/da.xyz‎

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‎tests/input_files/da_flipped.xyz‎

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‎tests/input_files/da_flipped2.xyz‎

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‎tests/input_files/rmsd_sym_harmonic-fixed/test.in‎

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colvarsTrajFrequency 1
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colvarsRestartFrequency 10
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indexFile index.ndx
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colvar {
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name one
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outputAppliedForce on
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width 0.5
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rmsd {
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debugGradients on
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atoms {
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centerToReference yes
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rotateToReference yes
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fittingGroup {
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atomNumbers 50 51 52 53 54 55 56 57 58
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}
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refPositionsFile da.xyz
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atomNumbers 6 7 8 9
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}
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refPositionsFile da_flipped.xyz
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atomPermutation 6 8 9 7
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atomPermutation 6 9 7 8
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}
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}
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harmonic {
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colvars one
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centers 0.1
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forceConstant 0.001
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}

‎tests/rmsd_sym.in‎

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colvar {
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name one
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outputAppliedForce on
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width 0.5
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rmsd {
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debugGradients on
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atoms {
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centerToReference yes
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rotateToReference yes
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fittingGroup {
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atomNumbers 50 51 52 53 54 55 56 57 58
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}
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refPositionsFile da.xyz
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atomNumbers 6 7 8 9
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}
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refPositionsFile da_flipped.xyz
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atomPermutation 6 8 9 7
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atomPermutation 6 9 7 8
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}
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}

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