Commits · d4868db46832ec6a1f3712985af5146e54a7e38b · docking / ocladock

18 Apr, 2018 2 commits
- passed grad test for 3tmn, only one torsion · d4868db4
  Leonardo Solis authored Apr 18, 2018
  
  d4868db4
- corrected grid forces for ligand with rotbond · 1354f05c
  Leonardo Solis authored Apr 17, 2018
  
  1354f05c
16 Apr, 2018 1 commit
- corrected grad for transla+rot-shoemake · 1948124e
  Leonardo Solis authored Apr 16, 2018
  
  1948124e
14 Apr, 2018 1 commit
- temp config for testing grads using spec genomes · 40c6fd63
  Leonardo Solis authored Apr 13, 2018
  
  40c6fd63
12 Apr, 2018 2 commits
- cleaned calc_gpu_gradient · 478124ff
  Leonardo Solis authored Apr 11, 2018
  
  478124ff
- added mult constants · c14cba0d
  Leonardo Solis authored Apr 11, 2018
  
  c14cba0d
11 Apr, 2018 2 commits
- added intramolecular gradients · d83d530e
  Leonardo Solis authored Apr 11, 2018
  
  d83d530e
- corrections + code-restructure in grad · f79a7104
  Leonardo Solis authored Apr 10, 2018
  
  f79a7104
10 Apr, 2018 1 commit
- cleaned up and minor corrections · d266192b
  Leonardo Solis authored Apr 09, 2018
  
  d266192b
07 Apr, 2018 1 commit
- added kernel_gradients in the ocl string · a9ca2fd8
  Leonardo Solis authored Apr 06, 2018
  
  a9ca2fd8
06 Apr, 2018 4 commits
- added gradient of torsion genes · 94f118a7
  Leonardo Solis authored Apr 06, 2018
  
  94f118a7
- redefined Shoemake genes limits all [0,1] · 21ab85f0
  Leonardo Solis authored Apr 06, 2018
  
  21ab85f0
- cleaned energy calculation function · 7f3818e0
  Leonardo Solis authored Apr 06, 2018
  
  7f3818e0
- added minimizer partly + grid gradients · 916cf313
  Leonardo Solis authored Apr 05, 2018
  
  916cf313
05 Apr, 2018 2 commits
- added penalty to gradient if atom out of gridbox · d229f136
  Leonardo Solis authored Apr 05, 2018
  
  d229f136
- added grad-calc for grids (inter) and args · 753aa573
  Leonardo Solis authored Apr 04, 2018
  
  753aa573
04 Apr, 2018 3 commits
- mutation and LS modify u1 gene as 0.2f · cfc9bc52
  Leonardo Solis authored Apr 04, 2018
  
  cfc9bc52
- solved segfault by limiting value of u1 into 0.1-0.9 · f9234691
  Leonardo Solis authored Apr 04, 2018
  
  f9234691
- first version in Shoemake-space for rotation genes, works nrun=5, popsize=10 · 6d8cf12e
  Leonardo Solis authored Apr 03, 2018
  
  6d8cf12e
18 Jan, 2018 1 commit
- solved #10 · 13cf53f5
  lvs authored Jan 18, 2018
  
  13cf53f5
10 Oct, 2017 1 commit
- fixed #2, added license preamble to sources · 80fdbf01
  Leonardo Solis authored Oct 10, 2017
  
  80fdbf01
27 Jun, 2017 1 commit
- move local vars to kernels · 8d518667
  Leonardo Solis authored Jun 27, 2017
  
  8d518667
14 Jun, 2017 1 commit
- first successful test on intel cpu · 5669c632
  Leonardo Solis authored Jun 14, 2017
  
  5669c632
13 Jun, 2017 1 commit
- Initial commit · 8ecca915
  Leonardo Solis authored Jun 13, 2017
  
  8ecca915