Changes:
- Add EnergyComponent class to separate the logic of each energy term for force fields.
- Improved performance to the double approximately.
- Separated Constraints interface into a new package and added a factory class for conformational constraints.
- Refactored many classes to separate and organize the code.
- Validated the MMFF94 implementation for MMFF94 and MMFF94s validation suites and JMolecular Energy can now be considered full implementation.
- Finetuned the gradient descent minimization algorithm.
- Improved abstraction of the library classes.
- Improved the JavaDocs.
- Enhanced logging output and replaced the debug method with java util logging system.
- Add cutoff and dielectric constant functionality to the force fields.
Full Changelog: jme-0.1.1...jme-1.0.0
To use this version add the following maven dependency in your pom.xml file:
<dependency>
<groupId>io.github.ramimanaf</groupId>
<artifactId>jme</artifactId>
<version>1.0.0</version>
</dependency>