Cvpack

Latest version: v0.12.2

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0.3.1

What's Changed
* Included conda build & upload workflow by craabreu in https://github.com/RedesignScience/cvpack/pull/17


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.3.0...v0.3.1

0.3.0

What's Changed
* Changed package name from `cvlib` to `cvpack` by craabreu in https://github.com/RedesignScience/cvpack/pull/15


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.2.0...v0.3.0

0.2.0

What's Changed
* Implemented NumberOfContacts CV by craabreu in https://github.com/RedesignScience/cvlib/pull/5
* Changed PBC handling in Distance and NumberOfContacts by craabreu in https://github.com/RedesignScience/cvlib/pull/6
* Implemented RootMeanSquareDeviation CV by craabreu in https://github.com/RedesignScience/cvlib/pull/7
* Implemented alpha-helix content CV for residue sequences by craabreu in https://github.com/RedesignScience/cvlib/pull/8
* Added option to round evaluated quantities by craabreu in https://github.com/RedesignScience/cvlib/pull/9
* Implemented Torsion Similarity CV by craabreu in https://github.com/RedesignScience/cvlib/pull/10
* Implemented angle and hydrogen-bond helix content CVs by craabreu in https://github.com/RedesignScience/cvlib/pull/11
* Implemented generic atomic and centroid CVs by craabreu in https://github.com/RedesignScience/cvlib/pull/12
* Implemented helix RMSD content CV by craabreu in https://github.com/RedesignScience/cvlib/pull/13


**Full Changelog**: https://github.com/RedesignScience/cvlib/compare/v0.1.1...v0.2.0

0.1.1

This Collective Variable Library is now hosted by [Redesign Science](https://github.com/RedesignScience).

0.1.0

First official release.

Content
-----------

Simple collective variable classes for molecular dynamics simulations using OpenMM:

1. **Distance**: the distance between two atoms
2. **Angle**: the angle formed by three atoms
3. **Torsion**: the torsion angle formed by four atoms
4. **RadiusOfGyration**: the radius of gyration of a group of _n_ atoms

Besides the methods and attributes inherited from its underlying OpenMM Force class, each collective variable class includes the following methods:

1. **getArguments**: inspects the arguments needed for constructing an instance of this collective
variable
2. **setUnit**: sets the unit of measurement of this collective variable
3. **getUnit**: gets the unit of measurement of this collective variable
4. **evaluateInContext**: evaluates this collective variable at a given OpenMM Context
5. **effectiveMassInContext**: computes the effective mass of this collective variable at a given OpenMM Context

Serialization/Deserialization:

A module `serializer` is included, containing the following functions:

1. **serialize**: serializes a collective variable object in YAML format
2. **deserialize**: deserialize a collective variable object from an IO string stream

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