1. 02 Sep, 2025 1 commit
  2. 12 Aug, 2025 1 commit
    • Emilio Gallicchio's avatar
      Variable distance-based displacements for ATMForce (#4776) · 3645e1ee
      Emilio Gallicchio authored
      
      
      * Variable displacements based on particle positions
      
      * set variable displacements when adding particles
      
      * update documentation
      
      * address compilation error in OpenMMFortranWrapper
      
      * update python API tests
      
      * fix stray 'and'
      
      * addParticle() without arguments add a particle that is not displaced
      
      * pack displacement particles into int4
      
      * put back default displacement removed in error
      
      * ATMForce interface with coordinate transformation objects
      
      * revise variable displacement API
      
      * documentation, formatting, serialization
      
      * Fixed C and Fortran wrappers
      
      * Fixed Python wrappers
      
      * Fixed factory
      
      * Sort files to ensure classes are listed in the correct order
      
      * Converted APIUnits test to new ATMForce API
      
      * write class name
      
      * skip the documentation for forward declarations
      
      * undo 9e91d0b since it does not fix the doc build
      
      * remove temporary doc files for nested classes
      
      * Clean away tabs
      
      ---------
      Co-authored-by: default avatarPeter Eastman <peastman@stanford.edu>
      3645e1ee
  3. 06 Apr, 2024 1 commit
  4. 02 Aug, 2023 1 commit
    • Emilio Gallicchio's avatar
      Draft integration of the Alchemical Transfer Method (ATM) plugin (#4110) · d8c67699
      Emilio Gallicchio authored
      * Draft integration of the Alchemical Transfer Method (ATM) plugin
      
      * Attempt to store and retrieve forces--does not compile
      
      * Implement addForce()/getForce() methods
      
      * Throw exception when specifying properties without a Platform (#4130)
      
      * Fixed DOF calculation for NoseHooverIntegrator (#4128)
      
      * Fix variance in documentation of VerletIntegrator (#4138)
      
      * Python API for ATMForce
      
      * Fixed compilation error
      
      * Minor cleanup of formatting and documentation
      
      * Files for ATMForce test cases
      
      * More cleanup
      
      * Removed variable groups
      
      * Test ATMForce with two particles
      
      * More tests for ATMForce plus fixes
      
      * Added missing header
      
      * Rework interface to pass displacements as vector of parameters
      
      * Revert "Rework interface to pass displacements as vector of parameters"
      
      This reverts commit 5e092031f31ded1137b677588f007add1c2d6f82.
      
      * Test with nonbonded force
      
      * Allow energy expression to be custom...
      d8c67699