Commits · master · docking / ocladock

22 Oct, 2019 1 commit
- Update README.md · 736e8a08
  Leonardo Solis authored Oct 22, 2019
  
  736e8a08
13 Mar, 2019 2 commits
- minor fix in Makefile · 368b20b7
  Leonardo Solis authored Mar 13, 2019
  
  368b20b7
- merging fastergrad onto master · fbf5743a
  Leonardo Solis authored Mar 13, 2019
  
  fbf5743a
14 Feb, 2019 2 commits
- #53, correction on adadelta genotype update: using fire as example · 2ce54688
  Leonardo Solis authored Feb 14, 2019
  
  2ce54688
- issue #53, added minor improvement on stdout messages · 9cecefcd
  Leonardo Solis authored Feb 14, 2019
  
  9cecefcd
13 Feb, 2019 2 commits
- #53, initialize best_genos in adadelta · 3279cc66
  Leonardo Solis authored Feb 13, 2019
  
  3279cc66
- corrected data types: this removes undeterministic segfaults on cpus · 2c03e800
  Leonardo Solis authored Feb 13, 2019
  
  2c03e800
12 Feb, 2019 14 commits
- commented out binary-related code in wrapcl · 6cbe3302
  Leonardo Solis authored Feb 12, 2019
```
because binaries are not used  in this program
```
  6cbe3302
- #58, increased max-grid-numpoints to 256 · 25313846
  Leonardo Solis authored Feb 12, 2019
  
  25313846
- #58, defined constant for max-grid-points (still 128 as originally) · 7daffc3a
  Leonardo Solis authored Feb 12, 2019
  
  7daffc3a
- #57, improved debug flags for GPUs · bf42077e
  Leonardo Solis authored Feb 12, 2019
```
passed test on AMD Vega-56 GPU

CPU flags worked with POCL
```
  bf42077e
- #59, corrected messages given by wrapcl calls when full debug mode · ca6298da
  Leonardo Solis authored Feb 12, 2019
  
  ca6298da
- #56, corrected stdout wrapcl · 810801f0
  Leonardo Solis authored Feb 12, 2019
  
  810801f0
- #55, update READMEs · bfe56e21
  Leonardo Solis authored Feb 12, 2019
  
  bfe56e21
- #55, removed commented out code · 1b4deb0b
  Leonardo Solis authored Feb 12, 2019
```
the already commented directives can be enabled from Makefile environment (via debug modes)
```
  1b4deb0b
- #55: create two debug modes for CONFIG (FDEBUG and LDEBUG) + removed... · 4901bc34
  Leonardo Solis authored Feb 12, 2019
```
#55: create two debug modes for CONFIG (FDEBUG and LDEBUG) + removed DOCK_DEBUG as a Makefile variable
```
  4901bc34
- #52, improved stdout messages of kernels executed · 4abaea1a
  Leonardo Solis authored Feb 12, 2019
  
  4abaea1a
- #52, more typos · 4722bb58
  Leonardo Solis authored Feb 12, 2019
  
  4722bb58
- #52, typo · 222e0a85
  Leonardo Solis authored Feb 12, 2019
  
  222e0a85
- #52, changed names of debug preprocessor directives KGDB · 1d3713e1
  Leonardo Solis authored Feb 12, 2019
  
  1d3713e1
- #54, removed already commented-out map-code · 25726251
  Leonardo Solis authored Feb 12, 2019
```
this was not needed and can be eventually misleading
```
  25726251
08 Jan, 2019 3 commits
- Merge branch 'issue22_ngen1' of... · b22faf6c
  Leonardo Solis authored Jan 08, 2019
```
Merge branch 'issue22_ngen1' of ssh://git.esa.informatik.tu-darmstadt.de:2222/docking/ocladock into issue22_ngen1
```
  b22faf6c
- issue #22: slight modification of correction into an if-else statement · e700c90a
  Leonardo Solis authored Jan 08, 2019
  
  e700c90a
- slight modification into an if-else statement · 0b81f27c
  Leonardo Solis authored Jan 08, 2019
  
  0b81f27c
07 Jan, 2019 1 commit
- issue #22 copy _next_ pointer if odd iter, _current_ if even · ed8f5ec4
  Diogo Martins authored Jan 07, 2019
  
  ed8f5ec4
18 Dec, 2018 5 commits
- #22, generation_cnt starts with 0 instead of 1 · 8924a38a
  Leonardo Solis authored Dec 18, 2018
```
the update of conformation and energy values after every generation was updated too
```
  8924a38a
- #38, removed more unused annotations · 22da623d
  Leonardo Solis authored Dec 18, 2018
  
  22da623d
- #38, removed unused annotations · 1a080445
  Leonardo Solis authored Dec 18, 2018
  
  1a080445
- merged #40 (better hardcoding) into fastergrad · e67c351f
  Leonardo Solis authored Dec 18, 2018
  
  e67c351f
- corrected minor hardcoded code · 01a20022
  Leonardo Solis authored Dec 18, 2018
  
  01a20022
15 Dec, 2018 2 commits
- restored git hash print that was by mistake removed in merge of commit 62625b1d · 29471253
  Leonardo Solis authored Dec 15, 2018
  
  29471253
- Merge branch 'issue36_orientbias' into fastergrad · 4be7517a
  Leonardo Solis authored Dec 15, 2018
```
fixes #36 by properly initializing orientational genes
```
  4be7517a
14 Dec, 2018 1 commit
- #20, merge rmsd solution into fastergrad · 62625b1d
  Leonardo Solis authored Dec 14, 2018
  
  62625b1d
13 Dec, 2018 1 commit
- issue 20 handle symmetry by default (-hsym 1) · 6ec6f3b0
  Diogo Martins authored Dec 12, 2018
  
  6ec6f3b0
12 Dec, 2018 1 commit
- issue #39, full git hash, write hash + runtime to dlg · 84d2e94e
  Diogo Martins authored Dec 12, 2018
  
  84d2e94e
10 Dec, 2018 1 commit
- issue #36 uniform 3D rotation sampling of ref_ori_angles · e10762fd
  Diogo Martins authored Dec 10, 2018
  
  e10762fd
09 Dec, 2018 1 commit
- issue #36 intermediate commit · 0c18c0a7
  Diogo Martins authored Dec 08, 2018
  
  0c18c0a7
07 Nov, 2018 1 commit
- #20, preliminary implementation of rmsd using xray ligand · fc4d3f23
  Leonardo Solis authored Nov 07, 2018
  
  fc4d3f23
06 Nov, 2018 2 commits
- added git-hash print · 2bdc6584
  Leonardo Solis authored Nov 06, 2018
  
  2bdc6584
- minor cleans · bf98fbb6
  Leonardo Solis authored Nov 06, 2018
  
  bf98fbb6