This update includes one new feature (neural-network based collective variables), several small enhancements (including an automatic definition of grid boundaries for angle-based CVs, and a normalization option for eigenvector-based CVs), bugfixes and documentation improvements. Usage information for specific features included in the Colvars library (i.e. not just the library as a whole) is now also reported to the screen or LAMMPS logfile (as is done already in other LAMMPS classes). Notable to LAMMPS code development are the removals of duplicated code and of ambiguously-named preprocessor defines in the Colvars headers. Since the last PR, the existing regression tests have also been running automatically via GitHub Actions. The following pull requests in the Colvars repository are relevant to LAMMPS: - 475 Remove fatal error condition https://github.com/Colvars/colvars/pull/475 (@jhenin, @giacomofiorin) - 474 Allow normalizing eigenvector vector components to deal with unit change https://github.com/Colvars/colvars/pull/474 (@giacomofiorin, @jhenin) - 470 Better error handling in the initialization of NeuralNetwork CV https://github.com/Colvars/colvars/pull/470 (@HanatoK) - 468 Add examples of histogram configuration, with and without explicit grid parameters https://github.com/Colvars/colvars/pull/468 (@giacomofiorin) - 464 Fix #463 using more fine-grained features https://github.com/Colvars/colvars/pull/464 (@jhenin, @giacomofiorin) - 447 [RFC] New option "scaledBiasingForce" for colvarbias https://github.com/Colvars/colvars/pull/447 (@HanatoK, @jhenin) - 444 [RFC] Implementation of dense neural network as CV https://github.com/Colvars/colvars/pull/444 (@HanatoK, @giacomofiorin, @jhenin) - 443 Fix explicit gradient dependency of sub-CVs https://github.com/Colvars/colvars/pull/443 (@HanatoK, @jhenin) - 442 Persistent bias count https://github.com/Colvars/colvars/pull/442 (@jhenin, @giacomofiorin) - 437 Return type of bias from scripting interface https://github.com/Colvars/colvars/pull/437 (@giacomofiorin) - 434 More flexible use of boundaries from colvars by grids https://github.com/Colvars/colvars/pull/434 (@jhenin) - 433 Prevent double-free in linearCombination https://github.com/Colvars/colvars/pull/433 (@HanatoK) - 428 More complete documentation for index file format (NDX) https://github.com/Colvars/colvars/pull/428 (@giacomofiorin) - 426 Integrate functional version of backup_file() into base proxy class https://github.com/Colvars/colvars/pull/426 (@giacomofiorin) - 424 Track CVC inheritance when documenting feature usage https://github.com/Colvars/colvars/pull/424 (@giacomofiorin) - 419 Generate citation report while running computations https://github.com/Colvars/colvars/pull/419 (@giacomofiorin, @jhenin) - 415 Rebin metadynamics bias from explicit hills when available https://github.com/Colvars/colvars/pull/415 (@giacomofiorin) - 312 Ignore a keyword if it has content to the left of it (regardless of braces) https://github.com/Colvars/colvars/pull/312 (@giacomofiorin) Authors: @giacomofiorin, @HanatoK, @jhenin
556 lines
26 KiB
C++
556 lines
26 KiB
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|
||
feature_paper_map_[std::string("GROMACS engine")] = "Abraham2015";
|
||
|
||
feature_count_[std::string("reweightaMD colvar bias implementation (NAMD)")] = 0;
|
||
feature_paper_map_[std::string("reweightaMD colvar bias implementation (NAMD)")] = "Chen2021";
|
||
|
||
feature_count_[std::string("neuralNetwork colvar component")] = 0;
|
||
feature_paper_map_[std::string("neuralNetwork colvar component")] = "Chen2022";
|
||
|
||
feature_count_[std::string("Multiple-walker ABF implementation")] = 0;
|
||
feature_paper_map_[std::string("Multiple-walker ABF implementation")] = "Comer2014c";
|
||
|
||
feature_count_[std::string("Colvars module")] = 0;
|
||
feature_paper_map_[std::string("Colvars module")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-NAMD interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-NAMD interface")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-LAMMPS interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-LAMMPS interface")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-VMD interface (command line)")] = 0;
|
||
feature_paper_map_[std::string("Colvars-VMD interface (command line)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distance colvar component")] = 0;
|
||
feature_paper_map_[std::string("distance colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceXY colvar component (derived from distanceZ)")] = 0;
|
||
feature_paper_map_[std::string("distanceXY colvar component (derived from distanceZ)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceZ colvar component")] = 0;
|
||
feature_paper_map_[std::string("distanceZ colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceVec colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("distanceVec colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceDir colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("distanceDir colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceInv colvar component")] = 0;
|
||
feature_paper_map_[std::string("distanceInv colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("angle colvar component")] = 0;
|
||
feature_paper_map_[std::string("angle colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("dihedral colvar component")] = 0;
|
||
feature_paper_map_[std::string("dihedral colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("coordNum colvar component")] = 0;
|
||
feature_paper_map_[std::string("coordNum colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("selfCoordNum colvar component")] = 0;
|
||
feature_paper_map_[std::string("selfCoordNum colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("groupCoord colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("groupCoord colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("hBond colvar component")] = 0;
|
||
feature_paper_map_[std::string("hBond colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("rmsd colvar component")] = 0;
|
||
feature_paper_map_[std::string("rmsd colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("eigenvector colvar component")] = 0;
|
||
feature_paper_map_[std::string("eigenvector colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("gyration colvar component")] = 0;
|
||
feature_paper_map_[std::string("gyration colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("inertia colvar component (derived from gyration)")] = 0;
|
||
feature_paper_map_[std::string("inertia colvar component (derived from gyration)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("inertiaZ colvar component (derived from inertia)")] = 0;
|
||
feature_paper_map_[std::string("inertiaZ colvar component (derived from inertia)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientation colvar component")] = 0;
|
||
feature_paper_map_[std::string("orientation colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Moving frame of reference")] = 0;
|
||
feature_paper_map_[std::string("Moving frame of reference")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Optimal rotation via flexible fitting")] = 0;
|
||
feature_paper_map_[std::string("Optimal rotation via flexible fitting")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientationAngle colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("orientationAngle colvar component (derived from orientation)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientationProj colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("orientationProj colvar component (derived from orientation)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("spinAngle colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("spinAngle colvar component (derived from orientation)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("tilt colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("tilt colvar component (derived from orientation)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("alpha colvar component")] = 0;
|
||
feature_paper_map_[std::string("alpha colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("dihedralPC colvar component")] = 0;
|
||
feature_paper_map_[std::string("dihedralPC colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("cartesian colvar component")] = 0;
|
||
feature_paper_map_[std::string("cartesian colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Linear and polynomial combination of colvar components")] = 0;
|
||
feature_paper_map_[std::string("Linear and polynomial combination of colvar components")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Metadynamics colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Metadynamics colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Multiple-walker metadynamics colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Multiple-walker metadynamics colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Harmonic colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Harmonic colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("harmonicWalls colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("harmonicWalls colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Linear colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Linear colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Histogram colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Histogram colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("mapTotal colvar component")] = 0;
|
||
feature_paper_map_[std::string("mapTotal colvar component")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Volumetric map-based collective variables")] = 0;
|
||
feature_paper_map_[std::string("Volumetric map-based collective variables")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Multi-Map collective variables")] = 0;
|
||
feature_paper_map_[std::string("Multi-Map collective variables")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Umbrella-integration eABF estimator")] = 0;
|
||
feature_paper_map_[std::string("Umbrella-integration eABF estimator")] = "Fu2016";
|
||
|
||
feature_count_[std::string("polarTheta colvar component")] = 0;
|
||
feature_paper_map_[std::string("polarTheta colvar component")] = "Fu2017";
|
||
|
||
feature_count_[std::string("polarPhi colvar component")] = 0;
|
||
feature_paper_map_[std::string("polarPhi colvar component")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerPhi colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerTheta colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerPsi colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("dipoleAngle colvar component")] = 0;
|
||
feature_paper_map_[std::string("dipoleAngle colvar component")] = "Garate2019";
|
||
|
||
feature_count_[std::string("dipoleMagnitude colvar component")] = 0;
|
||
feature_paper_map_[std::string("dipoleMagnitude colvar component")] = "Garate2019";
|
||
|
||
feature_count_[std::string("ABF colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("ABF colvar bias implementation")] = "Henin2010";
|
||
|
||
feature_count_[std::string("Internal-forces free energy estimator")] = 0;
|
||
feature_paper_map_[std::string("Internal-forces free energy estimator")] = "Henin2010";
|
||
|
||
feature_count_[std::string("VMD engine")] = 0;
|
||
feature_paper_map_[std::string("VMD engine")] = "Humphrey1996";
|
||
|
||
feature_count_[std::string("eABF implementation")] = 0;
|
||
feature_paper_map_[std::string("eABF implementation")] = "Lesage2017";
|
||
|
||
feature_count_[std::string("CZAR eABF estimator")] = 0;
|
||
feature_paper_map_[std::string("CZAR eABF estimator")] = "Lesage2017";
|
||
|
||
feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0;
|
||
feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021";
|
||
|
||
feature_count_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = 0;
|
||
feature_paper_map_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = "Marinelli2015";
|
||
|
||
feature_count_[std::string("NAMD engine")] = 0;
|
||
feature_paper_map_[std::string("NAMD engine")] = "Phillips2020";
|
||
|
||
feature_count_[std::string("Scalable center-of-mass computation (NAMD)")] = 0;
|
||
feature_paper_map_[std::string("Scalable center-of-mass computation (NAMD)")] = "Phillips2020";
|
||
|
||
feature_count_[std::string("LAMMPS engine")] = 0;
|
||
feature_paper_map_[std::string("LAMMPS engine")] = "Plimpton1995";
|
||
|
||
feature_count_[std::string("distancePairs colvar component")] = 0;
|
||
feature_paper_map_[std::string("distancePairs colvar component")] = "Shen2015";
|
||
|
||
feature_count_[std::string("histogramRestraint colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("histogramRestraint colvar bias implementation")] = "Shen2015";
|
||
|
||
feature_count_[std::string("GridForces volumetric map implementation for NAMD")] = 0;
|
||
feature_paper_map_[std::string("GridForces volumetric map implementation for NAMD")] = "Wells2007";
|
||
|
||
feature_count_[std::string("ALB colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("ALB colvar bias implementation")] = "White2014";
|
||
|
||
feature_count_[std::string("Colvars-GROMACS interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-GROMACS interface")] = "n/a";
|
||
|
||
feature_count_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = 0;
|
||
feature_paper_map_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = "n/a";
|
||
|
||
feature_count_[std::string("gspath colvar component")] = 0;
|
||
feature_paper_map_[std::string("gspath colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("gzpath colvar component")] = 0;
|
||
feature_paper_map_[std::string("gzpath colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("linearCombination colvar component")] = 0;
|
||
feature_paper_map_[std::string("linearCombination colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("gspathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("gspathCV colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("gzpathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("gzpathCV colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("aspathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("aspathCV colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("azpathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("azpathCV colvar component")] = "n/a";
|
||
|
||
feature_count_[std::string("coordNum pairlist")] = 0;
|
||
feature_paper_map_[std::string("coordNum pairlist")] = "n/a";
|
||
|
||
feature_count_[std::string("Custom functions (Lepton)")] = 0;
|
||
feature_paper_map_[std::string("Custom functions (Lepton)")] = "n/a";
|
||
|
||
feature_count_[std::string("Scripted functions (Tcl)")] = 0;
|
||
feature_paper_map_[std::string("Scripted functions (Tcl)")] = "n/a";
|