Activity for Phaistos
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Jesper Foldager committed [r544]
Fix three issues for n-term proline. I) Add both H2 and H3 to proline. II) Fix crash related to H2 dihedral being defined by side-chain atom CD, which is not initially added in the initialisation of the chain. III) Handle that initialisation from pdb file, without --init-from-pdb, set the n-term phi angle to NAN. Both II) and III) resulted phaistos crashing.
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Fixed sirious bug in simulated annealing. This mc was approximately doing greedy optimization due to inheritance from Optimization instead of Simulation, providing the wrong acceptance_criterion method.
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Ensure the method hbpotential is const
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Fix problem with binary characters in pdb outpu...
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Lubo Antonov committed [r540]
minor improvements
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fix term rmsd-constraint copy constructor and i...
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Add option to calculate rmsd on heavy atoms (sk...
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Add atom iterator that skips hydrogen
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Fix rmsd calculation when ca-only=false for rms...
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Fix rmsd calculation when ca-only=false. Use a...
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changed split() to pass params by reference
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cleaned up warnings about unused typedefs
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cleaned up file_exists function
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fixed ATOM entry output format (was broken for ...
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Make global ss region variables const and initi...
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Fix bug introduced in r527.
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Wouter Boomsma committed [r528]
uint -> unsigned int in rotamer_library.h and t...
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uint -> unsigned int in chaintree.h
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prep for VS build
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prep for VS build
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prep for VS build
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prep for VS build
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prep for VS build
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handle some VS-specific defines in CMakeLists.t...
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prep for VS build
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prep for VS build changes:
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prep for VS build
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enable C++11 for Phaistos
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cleanup to prepare for C++11 transition
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cleanup to prepare for C++11 transition
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Lars Andersen Bratholm committed [r513]
Fixed inconsistencies between camshift source a...
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Fixed inconsistencies between camshift source a...
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Fixed camshift sampling bug
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Added Camshift energy types
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Minor bugfix in plot_hist.py
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Maher Kassem committed [r508]
Added changes connected to Fei's and Yong's GO-...
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fixed some unsigned - signed int comparison war...
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Added position specific observing of the five h...
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Added observe hooks in profasi for external obs...
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Added Engh-Huber-only biased semilocal move
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Fixed error returning incorrectly weighted subset
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fixed missing initialisation of dihidral angle ...
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Made *current_atom and *atom_end protected, so ...
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solsson committed [r500]
fixed bug, thanks to LB for pointing this out
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added some features
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Fixed error in trajectory_subset.cpp introduced...
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Jes Frellsen committed [r497]
2014-10-21 Jes Frellsen <frellsen>
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Minor modifications to avoid warnings in newer ...
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Minor modifications to avoid warnings in newer ...
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Minor modifications to avoid warnings in newer ...
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Minor modifications to avoid warnings in newer ...
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Removed dependencies on Fortran compiler
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Deleting not used Fortran libraries blas and la...
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Added documentation for the new Muninn multithr...
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Added compilation of the Muninn binary tools in...
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Added support for different multithreading mode...
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Changed svn:ignore, build -> build*
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Bugfixes in evaluate_observable: 1) Problems wi...
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Anders Steen Christensen committed [r485]
Added the CHARMM36/EEF1-SB force field module.
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Fix manual entry for camshift module.
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Added names for QA and N-term hydrogen ambiguou...
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Updated manual entry for camshift
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Added option to ignore isoleucine c-beta chemic...
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Added additional ambiguous restraint keywords i...
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Added Inference module
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changes to replica exchagne implementation - lo...
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Added additional check for atom type in term_di...
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Fixes printing of thread id and weights in sing...
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Added distance-restraints module
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Fixes template error with gcc44 in TermCamshift...
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Fixes compile error with older versions of gcc.
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Added CamShift module
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Changed the default Muninn to trunk (changed by...
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Changed the default Muninn to trunk (changed by...
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2014-06-16 frellsen <frellsen@cam>
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The plot_hist.py script now supports an optiona...
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Corrections to ChangeLog
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2014-06-04 frellsen <frellsen@cam>
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Added DBN-only variant of semi local move (no E...
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2014-05-30 frellsen <frellsen@cam>
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Added observable specialization for backbone-db...
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Bugfix in plot_columns.py
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Bugfix in log-mode calculation of DBN models. M...
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Optimized hbpotential() in the profasi hydrogen...
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Added rt to link to fix build problems.
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Added rt for linking to fix build error.
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Added proper support for settings for observables.
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added settings
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easy observables with the Observe class.
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