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Gareth Aneurin TribelloGareth Aneurin Tribello
Gareth Aneurin Tribello
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Gareth Aneurin Tribello
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Made tests more robust to different plumed versions
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tdata/tests.json

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"tooltips": ["DISTANCE", "ATOMS", "RESTRAINT", "ARG", "KAPPA", "AT", "LABEL", "RESTRAINT", "ARG", "KAPPA", "AT", "LABEL", "SLOPE"],
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"badges": ["pass"]
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},
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{
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"input": "phi: TORSION ATOMS=1,2,3,4 \nrp: RESTRAINT ARG=phi AT=1 KAPPA=50.0 \n hh: WHAM_HISTOGRAM ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50",
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"index": 7,
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"actions": ["WHAM_HISTOGRAM", "TORSION", "COLLECT_FRAMES", "HISTOGRAM", "RESTRAINT", "REWEIGHT_WHAM"],
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"tooltips": ["TORSION", "ATOMS", "RESTRAINT", "ARG", "AT", "KAPPA", "RESTRAINT", "ARG", "AT", "KAPPA", "SLOPE", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "STRIDE", "REWEIGHT_WHAM", "ARG", "TEMP", "COLLECT_FRAMES", "LOGWEIGHTS", "STRIDE", "ARG", "HISTOGRAM", "ARG", "GRID_MIN", "GRID_MAX", "GRID_BIN", "KERNEL"],
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"badges": ["pass"]
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},
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{
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"input": "phi: TORSION ATOMS=1,2,3,4 \nrp: RESTRAINT ARG=phi AT=1 KAPPA=50.0 \n hh: WHAM_HISTOGRAM ... \n ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 \n ...",
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"index": 8,
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"actions": ["WHAM_HISTOGRAM", "TORSION", "COLLECT_FRAMES", "HISTOGRAM", "RESTRAINT", "REWEIGHT_WHAM"],
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"tooltips": ["TORSION", "ATOMS", "RESTRAINT", "ARG", "AT", "KAPPA", "RESTRAINT", "ARG", "AT", "KAPPA", "SLOPE", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "STRIDE", "REWEIGHT_WHAM", "ARG", "TEMP", "COLLECT_FRAMES", "LOGWEIGHTS", "STRIDE", "ARG", "HISTOGRAM", "ARG", "GRID_MIN", "GRID_MAX", "GRID_BIN", "KERNEL"],
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"badges": ["pass"]
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},
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{
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"input": "phi: TORSION __FILL__ \nd: DISTANCE ATOMS=1,2 __FILL__ \nPRINT ARG=__FILL__ FILE=colvar \n#SOLUTION \nphi: TORSION ATOMS=1,2,3,4 \nd: DISTANCE ATOMS=1,2 COMPONENTS \nPRINT ARG=phi,d.z FILE=colvar",
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"index": 9,

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