Commits · e700c90a9a75c908b76341eeb0c69d1bedf3cf42 · docking / ocladock

08 Jan, 2019 1 commit
- issue #22: slight modification of correction into an if-else statement · e700c90a
  Leonardo Solis authored Jan 08, 2019
  
  e700c90a
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 4 commits
- added git-hash print · 2bdc6584
  Leonardo Solis authored Nov 06, 2018
  
  2bdc6584
- minor cleans · bf98fbb6
  Leonardo Solis authored Nov 06, 2018
  
  bf98fbb6
- #40, fixing hardcoding in processligand.cpp · 0f5ff60c
  Leonardo Solis authored Nov 06, 2018
  
  0f5ff60c
- issue #40 and #37, improved hardcoding using #define MAX_NUM_OF_ROTBONDS, MAX_NUM_OF_ATOMS · 96a0f0f5
  Diogo Martins authored Nov 05, 2018
  
  96a0f0f5
02 Nov, 2018 1 commit
- issue37 removed incorrect assumption that the atom following a BRANCH keyword is never rotated · 42e3ca87
  Diogo Martins authored Nov 02, 2018
  
  42e3ca87
11 Oct, 2018 1 commit
- issue #35: merged E+G + updated fire & adadelta kernels · b2436392
  Leonardo Solis authored Oct 11, 2018
  
  b2436392
14 Sep, 2018 2 commits
- gradients scaled to angstrom/radians · 2ae385a1
  lvs authored Sep 14, 2018
  
  2ae385a1
- fire: corrected · e3dbf5e0
  lvs authored Sep 14, 2018
  
  e3dbf5e0
07 Sep, 2018 1 commit
- adadelta: added #defines + updated rho and epsilon · 16cbac37
  lvs authored Sep 07, 2018
  
  16cbac37
06 Sep, 2018 2 commits
- added message for using #defines in ad krnl · 47ab279c
  lvs authored Sep 06, 2018
  
  47ab279c
- corrected code when enabling DEBUG_ENERGY_KERNEL · e5c5b74d
  lvs authored Sep 06, 2018
  
  e5c5b74d
03 Sep, 2018 3 commits
- minor fix in SD kernel, #34 · 3df97cfe
  lvs authored Sep 03, 2018
  
  3df97cfe
- added adadelta grad minimizer · 416791ba
  lvs authored Sep 03, 2018
  
  416791ba
- renamed kernel_minimizer to kernel_sd · 169ca1f5
  lvs authored Sep 03, 2018
  
  169ca1f5
14 Aug, 2018 1 commit
- solved #30 · 97764d64
  lvs authored Aug 14, 2018
  
  97764d64
13 Aug, 2018 9 commits
- corrected lsrat now accepts 100 in debugfastergrad, #23 · 92f41f06
  lvs authored Aug 13, 2018
  
  92f41f06
- corrected usage of memmap related to krnl2, #29 · af268867
  lvs authored Aug 13, 2018
  
  af268867
- added sync after asynch copies in krnls 3 & 4 & grad & fire, #31 · bd633ddd
  lvs authored Aug 13, 2018
  
  bd633ddd
- corrected rd&wr conf memobj, #32 · e4374d85
  lvs authored Aug 13, 2018
  
  e4374d85
- corrected definition of MAX_INTRAE_CONTRIBUTORS, #33 · c685e23a
  lvs authored Aug 13, 2018
  
  c685e23a
- reduced to float coeffs in calcgrad, #28 · 51526b39
  lvs authored Aug 13, 2018
  
  51526b39
- commented out unused grad-based var, #27 · 85984c96
  lvs authored Aug 13, 2018
  
  85984c96
- corrected num elems copied with async copy in krnl1, #26 · eba872d4
  lvs authored Aug 13, 2018
  
  eba872d4
- removed large array in krnl2, fix #25 · 243b0ed7
  lvs authored Aug 13, 2018
  
  243b0ed7
31 Jul, 2018 1 commit
- removed dummy local variable · 3086bd52
  lvs authored Jul 31, 2018
  
  3086bd52