Version 0.4.3

Changelog

• Allows the box (region) to be translated/displaced some amount. This differs from using align, as we can compose align with displacement to move the region of interest wherever we need. Note that rotation of the displaced box can only be done in the align feature still.
• Cannot build static linked Linux version.

Version 0.4.2

Change-log

• Added proper support for loading in .pqr files when files end with .pqr. That is, pqr files are white-spaced delimited whereas .pdb files are character-column spaced.

Version 0.4.1

Changelog

• Fixed bug with specifying directly the y-value bins in topology block section

Version 0.4.0

Change Log

• Added block section for detailed topology analysis specification
• Added histogram creation
• Added distance matrix computation
• Added topology checkpoint to redo the distance matrix creation as necessary

Version 0.3.1

Version 0.3.1

Change Log

• Deprecated -O option to specify output prefix name
• Topology block (via %topology) enabled with various options
• General code cleanup with clang-tidy and restructuring for later updates

Version 0.3.0

Version 0.3.0

Change Log

• added field plotting abilities along MD trajectories for x, y, z, and magnitude components
  • access through the new %field block section
• internal code cleanup for increased readability, speed, and memory efficiency
• internal code restructuring for better scalability

Version 0.2.1

Updated code readability. No new features.

Change Log

• Use of namespace to help identify cpet utility functions
• Use of stl algorithms for readability/good practice
• Static linking for executables so they are portable (if necessary)

Version 0.2.0

Added ability to plot the 3D vector field within the protein natively.

Changelog

• Reformatted options parsing to accept both simple and block options
• Added plot3d to plot the 3D vector field in some region specified (added dependency to gnuplot and matplotplusplus)
• Added CI with clang-format and building with Debug mode for Linux and MacOS for PR and push (only affects development)

Version 0.1.0

Version 0.1.0.

Topology analysis has been tested and is working.

Changelog

• Robust vector specification in options file
• Fixed Topology integrator and curvature calc
• Config.h added
• Path length in box fixed
• CPM for external repos
• clang-format
• clang-tidy and code cleanup
• gtest integration and unit tests added
• fixed bugs related to unit tests so everything is passing

Version 0.0.0

Version 0.0.0. First release. Note that topology analysis is untested, and should be considered as experimental. Calculation at electric field is stable, though inclusion of tests is necessary to validate.