Fix segmentation faults when reading in trajectories without forces/velocities after reading in trajectories with forces/velocities#1188
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…o) differs from the coordinate info output trajectories were set up with. If set up for velocities/forces and no velocity/force info in the current frame, set all zeroes in the current frame.
… velocity/force info is zeroed out.
…alue mapping is the same between different trajectories.
…emble force sorting by value
… with changing vel/frc info. Also added 3 math funcitons.
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According to |
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Sometimes I am a complete dingdong... Need to use NcTest() to compare NetCDF files, not DoTest() 🤦♂️ . The version bump was causing the files to look different. |
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The Jenkins failure is a non-specific one for the CUDA build. Potentially the CUDA runner is having issues. Local CUDA compiles and tests fine so I am going to merge. |
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Version 7.10.0. Should address #1187.
In the case where loading in a trajectory with velocity/force information before a trajectory without velocity/force information, the output trajectory would be set up with that information expected. When encountering a trajectory without that information a segfault would occur. This PR fixes the behavior so that zeroes for forces/velocities are written instead of segfaulting when this occurs. This is fixed for both
trajinandensemblein serial and in parallel.Adds a check that replica indices map to the same values when loading in multiple ensembles; otherwise sorting may not work properly.
Adds 3 new math functions: hyperbolic sin, cos, and tan.
Adds a new keyword for
ensemble,bytempto force sorting by replica temperature (instead of replica indices).Adds more tests and updates the documentation.