hillclimber 0.1.5a8__cp314-cp314-macosx_15_0_x86_64.whl

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Files changed (469) hide show
  1. hillclimber/__init__.py +39 -0
  2. hillclimber/actions.py +53 -0
  3. hillclimber/analysis.py +590 -0
  4. hillclimber/biases.py +293 -0
  5. hillclimber/calc.py +22 -0
  6. hillclimber/cvs.py +1065 -0
  7. hillclimber/interfaces.py +133 -0
  8. hillclimber/metadynamics.py +325 -0
  9. hillclimber/nodes.py +6 -0
  10. hillclimber/opes.py +359 -0
  11. hillclimber/selectors.py +230 -0
  12. hillclimber/virtual_atoms.py +341 -0
  13. hillclimber-0.1.5a8.dist-info/METADATA +209 -0
  14. hillclimber-0.1.5a8.dist-info/RECORD +469 -0
  15. hillclimber-0.1.5a8.dist-info/WHEEL +6 -0
  16. hillclimber-0.1.5a8.dist-info/entry_points.txt +8 -0
  17. hillclimber-0.1.5a8.dist-info/licenses/LICENSE +165 -0
  18. plumed/__init__.py +104 -0
  19. plumed/_lib/bin/plumed +0 -0
  20. plumed/_lib/bin/plumed-config +9 -0
  21. plumed/_lib/bin/plumed-patch +9 -0
  22. plumed/_lib/include/plumed/adjmat/AdjacencyMatrixBase.h +659 -0
  23. plumed/_lib/include/plumed/adjmat/ContactMatrix.h +59 -0
  24. plumed/_lib/include/plumed/asmjit/arch.h +228 -0
  25. plumed/_lib/include/plumed/asmjit/arm.h +43 -0
  26. plumed/_lib/include/plumed/asmjit/asmjit.h +69 -0
  27. plumed/_lib/include/plumed/asmjit/asmjit_apibegin.h +143 -0
  28. plumed/_lib/include/plumed/asmjit/asmjit_apiend.h +93 -0
  29. plumed/_lib/include/plumed/asmjit/asmjit_build.h +971 -0
  30. plumed/_lib/include/plumed/asmjit/assembler.h +183 -0
  31. plumed/_lib/include/plumed/asmjit/base.h +56 -0
  32. plumed/_lib/include/plumed/asmjit/codebuilder.h +944 -0
  33. plumed/_lib/include/plumed/asmjit/codecompiler.h +767 -0
  34. plumed/_lib/include/plumed/asmjit/codeemitter.h +528 -0
  35. plumed/_lib/include/plumed/asmjit/codeholder.h +777 -0
  36. plumed/_lib/include/plumed/asmjit/constpool.h +286 -0
  37. plumed/_lib/include/plumed/asmjit/cpuinfo.h +402 -0
  38. plumed/_lib/include/plumed/asmjit/func.h +1327 -0
  39. plumed/_lib/include/plumed/asmjit/globals.h +370 -0
  40. plumed/_lib/include/plumed/asmjit/inst.h +137 -0
  41. plumed/_lib/include/plumed/asmjit/logging.h +317 -0
  42. plumed/_lib/include/plumed/asmjit/misc_p.h +103 -0
  43. plumed/_lib/include/plumed/asmjit/moved_string.h +318 -0
  44. plumed/_lib/include/plumed/asmjit/operand.h +1599 -0
  45. plumed/_lib/include/plumed/asmjit/osutils.h +207 -0
  46. plumed/_lib/include/plumed/asmjit/regalloc_p.h +597 -0
  47. plumed/_lib/include/plumed/asmjit/runtime.h +227 -0
  48. plumed/_lib/include/plumed/asmjit/simdtypes.h +1104 -0
  49. plumed/_lib/include/plumed/asmjit/utils.h +1387 -0
  50. plumed/_lib/include/plumed/asmjit/vmem.h +183 -0
  51. plumed/_lib/include/plumed/asmjit/x86.h +45 -0
  52. plumed/_lib/include/plumed/asmjit/x86assembler.h +125 -0
  53. plumed/_lib/include/plumed/asmjit/x86builder.h +117 -0
  54. plumed/_lib/include/plumed/asmjit/x86compiler.h +322 -0
  55. plumed/_lib/include/plumed/asmjit/x86emitter.h +5149 -0
  56. plumed/_lib/include/plumed/asmjit/x86globals.h +535 -0
  57. plumed/_lib/include/plumed/asmjit/x86inst.h +2547 -0
  58. plumed/_lib/include/plumed/asmjit/x86instimpl_p.h +74 -0
  59. plumed/_lib/include/plumed/asmjit/x86internal_p.h +108 -0
  60. plumed/_lib/include/plumed/asmjit/x86logging_p.h +92 -0
  61. plumed/_lib/include/plumed/asmjit/x86misc.h +417 -0
  62. plumed/_lib/include/plumed/asmjit/x86operand.h +1133 -0
  63. plumed/_lib/include/plumed/asmjit/x86regalloc_p.h +734 -0
  64. plumed/_lib/include/plumed/asmjit/zone.h +1157 -0
  65. plumed/_lib/include/plumed/bias/Bias.h +82 -0
  66. plumed/_lib/include/plumed/bias/ReweightBase.h +58 -0
  67. plumed/_lib/include/plumed/blas/blas.h +253 -0
  68. plumed/_lib/include/plumed/blas/def_external.h +61 -0
  69. plumed/_lib/include/plumed/blas/def_internal.h +97 -0
  70. plumed/_lib/include/plumed/blas/real.h +49 -0
  71. plumed/_lib/include/plumed/cltools/CLTool.h +32 -0
  72. plumed/_lib/include/plumed/clusters/ClusteringBase.h +70 -0
  73. plumed/_lib/include/plumed/colvar/Colvar.h +32 -0
  74. plumed/_lib/include/plumed/colvar/ColvarInput.h +68 -0
  75. plumed/_lib/include/plumed/colvar/ColvarShortcut.h +81 -0
  76. plumed/_lib/include/plumed/colvar/CoordinationBase.h +52 -0
  77. plumed/_lib/include/plumed/colvar/MultiColvarTemplate.h +333 -0
  78. plumed/_lib/include/plumed/colvar/PathMSDBase.h +101 -0
  79. plumed/_lib/include/plumed/colvar/RMSDVector.h +78 -0
  80. plumed/_lib/include/plumed/config/Config.h +118 -0
  81. plumed/_lib/include/plumed/config/version.h +9 -0
  82. plumed/_lib/include/plumed/contour/ContourFindingObject.h +87 -0
  83. plumed/_lib/include/plumed/contour/DistanceFromContourBase.h +82 -0
  84. plumed/_lib/include/plumed/contour/FindContour.h +67 -0
  85. plumed/_lib/include/plumed/core/Action.h +540 -0
  86. plumed/_lib/include/plumed/core/ActionAnyorder.h +48 -0
  87. plumed/_lib/include/plumed/core/ActionAtomistic.h +343 -0
  88. plumed/_lib/include/plumed/core/ActionForInterface.h +99 -0
  89. plumed/_lib/include/plumed/core/ActionPilot.h +57 -0
  90. plumed/_lib/include/plumed/core/ActionRegister.h +124 -0
  91. plumed/_lib/include/plumed/core/ActionSet.h +163 -0
  92. plumed/_lib/include/plumed/core/ActionSetup.h +48 -0
  93. plumed/_lib/include/plumed/core/ActionShortcut.h +73 -0
  94. plumed/_lib/include/plumed/core/ActionToGetData.h +59 -0
  95. plumed/_lib/include/plumed/core/ActionToPutData.h +101 -0
  96. plumed/_lib/include/plumed/core/ActionWithArguments.h +140 -0
  97. plumed/_lib/include/plumed/core/ActionWithMatrix.h +87 -0
  98. plumed/_lib/include/plumed/core/ActionWithValue.h +258 -0
  99. plumed/_lib/include/plumed/core/ActionWithVector.h +94 -0
  100. plumed/_lib/include/plumed/core/ActionWithVirtualAtom.h +123 -0
  101. plumed/_lib/include/plumed/core/CLTool.h +177 -0
  102. plumed/_lib/include/plumed/core/CLToolMain.h +102 -0
  103. plumed/_lib/include/plumed/core/CLToolRegister.h +108 -0
  104. plumed/_lib/include/plumed/core/Colvar.h +115 -0
  105. plumed/_lib/include/plumed/core/DataPassingObject.h +94 -0
  106. plumed/_lib/include/plumed/core/DataPassingTools.h +54 -0
  107. plumed/_lib/include/plumed/core/DomainDecomposition.h +120 -0
  108. plumed/_lib/include/plumed/core/ExchangePatterns.h +47 -0
  109. plumed/_lib/include/plumed/core/FlexibleBin.h +63 -0
  110. plumed/_lib/include/plumed/core/GREX.h +61 -0
  111. plumed/_lib/include/plumed/core/GenericMolInfo.h +89 -0
  112. plumed/_lib/include/plumed/core/Group.h +41 -0
  113. plumed/_lib/include/plumed/core/ModuleMap.h +30 -0
  114. plumed/_lib/include/plumed/core/ParallelTaskManager.h +1023 -0
  115. plumed/_lib/include/plumed/core/PbcAction.h +61 -0
  116. plumed/_lib/include/plumed/core/PlumedMain.h +632 -0
  117. plumed/_lib/include/plumed/core/PlumedMainInitializer.h +118 -0
  118. plumed/_lib/include/plumed/core/RegisterBase.h +340 -0
  119. plumed/_lib/include/plumed/core/TargetDist.h +48 -0
  120. plumed/_lib/include/plumed/core/Value.h +547 -0
  121. plumed/_lib/include/plumed/core/WithCmd.h +93 -0
  122. plumed/_lib/include/plumed/dimred/SMACOF.h +55 -0
  123. plumed/_lib/include/plumed/drr/DRR.h +383 -0
  124. plumed/_lib/include/plumed/drr/colvar_UIestimator.h +777 -0
  125. plumed/_lib/include/plumed/fisst/legendre_rule_fast.h +44 -0
  126. plumed/_lib/include/plumed/function/Custom.h +54 -0
  127. plumed/_lib/include/plumed/function/Function.h +85 -0
  128. plumed/_lib/include/plumed/function/FunctionOfMatrix.h +368 -0
  129. plumed/_lib/include/plumed/function/FunctionOfScalar.h +135 -0
  130. plumed/_lib/include/plumed/function/FunctionOfVector.h +296 -0
  131. plumed/_lib/include/plumed/function/FunctionSetup.h +180 -0
  132. plumed/_lib/include/plumed/function/FunctionShortcut.h +130 -0
  133. plumed/_lib/include/plumed/function/FunctionWithSingleArgument.h +165 -0
  134. plumed/_lib/include/plumed/gridtools/ActionWithGrid.h +43 -0
  135. plumed/_lib/include/plumed/gridtools/EvaluateGridFunction.h +99 -0
  136. plumed/_lib/include/plumed/gridtools/FunctionOfGrid.h +295 -0
  137. plumed/_lib/include/plumed/gridtools/GridCoordinatesObject.h +179 -0
  138. plumed/_lib/include/plumed/gridtools/GridSearch.h +135 -0
  139. plumed/_lib/include/plumed/gridtools/Interpolator.h +45 -0
  140. plumed/_lib/include/plumed/gridtools/KDE.h +455 -0
  141. plumed/_lib/include/plumed/gridtools/RDF.h +40 -0
  142. plumed/_lib/include/plumed/gridtools/SumOfKernels.h +219 -0
  143. plumed/_lib/include/plumed/isdb/MetainferenceBase.h +398 -0
  144. plumed/_lib/include/plumed/lapack/def_external.h +207 -0
  145. plumed/_lib/include/plumed/lapack/def_internal.h +388 -0
  146. plumed/_lib/include/plumed/lapack/lapack.h +899 -0
  147. plumed/_lib/include/plumed/lapack/lapack_limits.h +79 -0
  148. plumed/_lib/include/plumed/lapack/real.h +50 -0
  149. plumed/_lib/include/plumed/lepton/CompiledExpression.h +164 -0
  150. plumed/_lib/include/plumed/lepton/CustomFunction.h +143 -0
  151. plumed/_lib/include/plumed/lepton/Exception.h +93 -0
  152. plumed/_lib/include/plumed/lepton/ExpressionProgram.h +137 -0
  153. plumed/_lib/include/plumed/lepton/ExpressionTreeNode.h +145 -0
  154. plumed/_lib/include/plumed/lepton/Lepton.h +85 -0
  155. plumed/_lib/include/plumed/lepton/MSVC_erfc.h +123 -0
  156. plumed/_lib/include/plumed/lepton/Operation.h +1302 -0
  157. plumed/_lib/include/plumed/lepton/ParsedExpression.h +165 -0
  158. plumed/_lib/include/plumed/lepton/Parser.h +111 -0
  159. plumed/_lib/include/plumed/lepton/windowsIncludes.h +73 -0
  160. plumed/_lib/include/plumed/mapping/Path.h +44 -0
  161. plumed/_lib/include/plumed/mapping/PathProjectionCalculator.h +57 -0
  162. plumed/_lib/include/plumed/matrixtools/MatrixOperationBase.h +54 -0
  163. plumed/_lib/include/plumed/matrixtools/MatrixTimesMatrix.h +309 -0
  164. plumed/_lib/include/plumed/matrixtools/MatrixTimesVectorBase.h +365 -0
  165. plumed/_lib/include/plumed/matrixtools/OuterProduct.h +238 -0
  166. plumed/_lib/include/plumed/maze/Core.h +65 -0
  167. plumed/_lib/include/plumed/maze/Loss.h +86 -0
  168. plumed/_lib/include/plumed/maze/Member.h +66 -0
  169. plumed/_lib/include/plumed/maze/Memetic.h +799 -0
  170. plumed/_lib/include/plumed/maze/Optimizer.h +357 -0
  171. plumed/_lib/include/plumed/maze/Random_MT.h +156 -0
  172. plumed/_lib/include/plumed/maze/Tools.h +183 -0
  173. plumed/_lib/include/plumed/metatomic/vesin.h +188 -0
  174. plumed/_lib/include/plumed/molfile/Gromacs.h +2013 -0
  175. plumed/_lib/include/plumed/molfile/endianswap.h +217 -0
  176. plumed/_lib/include/plumed/molfile/fastio.h +683 -0
  177. plumed/_lib/include/plumed/molfile/largefiles.h +78 -0
  178. plumed/_lib/include/plumed/molfile/libmolfile_plugin.h +77 -0
  179. plumed/_lib/include/plumed/molfile/molfile_plugin.h +1034 -0
  180. plumed/_lib/include/plumed/molfile/periodic_table.h +248 -0
  181. plumed/_lib/include/plumed/molfile/readpdb.h +447 -0
  182. plumed/_lib/include/plumed/molfile/vmdplugin.h +236 -0
  183. plumed/_lib/include/plumed/multicolvar/MultiColvarShortcuts.h +45 -0
  184. plumed/_lib/include/plumed/opes/ExpansionCVs.h +79 -0
  185. plumed/_lib/include/plumed/sasa/Sasa.h +32 -0
  186. plumed/_lib/include/plumed/secondarystructure/SecondaryStructureBase.h +372 -0
  187. plumed/_lib/include/plumed/setup/ActionSetup.h +25 -0
  188. plumed/_lib/include/plumed/small_vector/small_vector.h +6114 -0
  189. plumed/_lib/include/plumed/symfunc/CoordinationNumbers.h +41 -0
  190. plumed/_lib/include/plumed/tools/Angle.h +52 -0
  191. plumed/_lib/include/plumed/tools/AtomDistribution.h +138 -0
  192. plumed/_lib/include/plumed/tools/AtomNumber.h +152 -0
  193. plumed/_lib/include/plumed/tools/BiasRepresentation.h +106 -0
  194. plumed/_lib/include/plumed/tools/BitmaskEnum.h +167 -0
  195. plumed/_lib/include/plumed/tools/Brent1DRootSearch.h +159 -0
  196. plumed/_lib/include/plumed/tools/CheckInRange.h +44 -0
  197. plumed/_lib/include/plumed/tools/Citations.h +74 -0
  198. plumed/_lib/include/plumed/tools/ColvarOutput.h +118 -0
  199. plumed/_lib/include/plumed/tools/Communicator.h +316 -0
  200. plumed/_lib/include/plumed/tools/ConjugateGradient.h +80 -0
  201. plumed/_lib/include/plumed/tools/DLLoader.h +79 -0
  202. plumed/_lib/include/plumed/tools/ERMSD.h +73 -0
  203. plumed/_lib/include/plumed/tools/Exception.h +406 -0
  204. plumed/_lib/include/plumed/tools/File.h +28 -0
  205. plumed/_lib/include/plumed/tools/FileBase.h +153 -0
  206. plumed/_lib/include/plumed/tools/FileTools.h +37 -0
  207. plumed/_lib/include/plumed/tools/ForwardDecl.h +54 -0
  208. plumed/_lib/include/plumed/tools/Grid.h +638 -0
  209. plumed/_lib/include/plumed/tools/HistogramBead.h +136 -0
  210. plumed/_lib/include/plumed/tools/IFile.h +117 -0
  211. plumed/_lib/include/plumed/tools/KernelFunctions.h +113 -0
  212. plumed/_lib/include/plumed/tools/Keywords.h +380 -0
  213. plumed/_lib/include/plumed/tools/LatticeReduction.h +66 -0
  214. plumed/_lib/include/plumed/tools/LeptonCall.h +64 -0
  215. plumed/_lib/include/plumed/tools/LinkCells.h +126 -0
  216. plumed/_lib/include/plumed/tools/Log.h +41 -0
  217. plumed/_lib/include/plumed/tools/LoopUnroller.h +163 -0
  218. plumed/_lib/include/plumed/tools/Matrix.h +721 -0
  219. plumed/_lib/include/plumed/tools/MatrixSquareBracketsAccess.h +138 -0
  220. plumed/_lib/include/plumed/tools/MergeVectorTools.h +153 -0
  221. plumed/_lib/include/plumed/tools/Minimise1DBrent.h +244 -0
  222. plumed/_lib/include/plumed/tools/MinimiseBase.h +120 -0
  223. plumed/_lib/include/plumed/tools/MolDataClass.h +51 -0
  224. plumed/_lib/include/plumed/tools/NeighborList.h +112 -0
  225. plumed/_lib/include/plumed/tools/OFile.h +286 -0
  226. plumed/_lib/include/plumed/tools/OpenACC.h +180 -0
  227. plumed/_lib/include/plumed/tools/OpenMP.h +75 -0
  228. plumed/_lib/include/plumed/tools/PDB.h +154 -0
  229. plumed/_lib/include/plumed/tools/Pbc.h +139 -0
  230. plumed/_lib/include/plumed/tools/PlumedHandle.h +105 -0
  231. plumed/_lib/include/plumed/tools/RMSD.h +493 -0
  232. plumed/_lib/include/plumed/tools/Random.h +80 -0
  233. plumed/_lib/include/plumed/tools/RootFindingBase.h +79 -0
  234. plumed/_lib/include/plumed/tools/Stopwatch.h +475 -0
  235. plumed/_lib/include/plumed/tools/Subprocess.h +142 -0
  236. plumed/_lib/include/plumed/tools/SwitchingFunction.h +208 -0
  237. plumed/_lib/include/plumed/tools/Tensor.h +724 -0
  238. plumed/_lib/include/plumed/tools/TokenizedLine.h +123 -0
  239. plumed/_lib/include/plumed/tools/Tools.h +638 -0
  240. plumed/_lib/include/plumed/tools/Torsion.h +55 -0
  241. plumed/_lib/include/plumed/tools/TrajectoryParser.h +118 -0
  242. plumed/_lib/include/plumed/tools/Tree.h +61 -0
  243. plumed/_lib/include/plumed/tools/TypesafePtr.h +463 -0
  244. plumed/_lib/include/plumed/tools/Units.h +167 -0
  245. plumed/_lib/include/plumed/tools/Vector.h +433 -0
  246. plumed/_lib/include/plumed/tools/View.h +296 -0
  247. plumed/_lib/include/plumed/tools/View2D.h +100 -0
  248. plumed/_lib/include/plumed/tools/h36.h +39 -0
  249. plumed/_lib/include/plumed/vatom/ActionWithVirtualAtom.h +32 -0
  250. plumed/_lib/include/plumed/ves/BasisFunctions.h +380 -0
  251. plumed/_lib/include/plumed/ves/CoeffsBase.h +310 -0
  252. plumed/_lib/include/plumed/ves/CoeffsMatrix.h +220 -0
  253. plumed/_lib/include/plumed/ves/CoeffsVector.h +251 -0
  254. plumed/_lib/include/plumed/ves/FermiSwitchingFunction.h +74 -0
  255. plumed/_lib/include/plumed/ves/GridIntegrationWeights.h +50 -0
  256. plumed/_lib/include/plumed/ves/GridLinearInterpolation.h +81 -0
  257. plumed/_lib/include/plumed/ves/GridProjWeights.h +61 -0
  258. plumed/_lib/include/plumed/ves/LinearBasisSetExpansion.h +303 -0
  259. plumed/_lib/include/plumed/ves/Optimizer.h +444 -0
  260. plumed/_lib/include/plumed/ves/TargetDistModifer.h +53 -0
  261. plumed/_lib/include/plumed/ves/TargetDistribution.h +266 -0
  262. plumed/_lib/include/plumed/ves/VesBias.h +545 -0
  263. plumed/_lib/include/plumed/ves/VesTools.h +142 -0
  264. plumed/_lib/include/plumed/ves/WaveletGrid.h +75 -0
  265. plumed/_lib/include/plumed/volumes/ActionVolume.h +268 -0
  266. plumed/_lib/include/plumed/volumes/VolumeShortcut.h +147 -0
  267. plumed/_lib/include/plumed/wrapper/Plumed.h +5025 -0
  268. plumed/_lib/include/plumed/xdrfile/xdrfile.h +663 -0
  269. plumed/_lib/include/plumed/xdrfile/xdrfile_trr.h +89 -0
  270. plumed/_lib/include/plumed/xdrfile/xdrfile_xtc.h +90 -0
  271. plumed/_lib/lib/PythonCVInterface.dylib +0 -0
  272. plumed/_lib/lib/libplumed.dylib +0 -0
  273. plumed/_lib/lib/libplumedKernel.dylib +0 -0
  274. plumed/_lib/lib/libplumedWrapper.a +0 -0
  275. plumed/_lib/lib/pkgconfig/plumed.pc +13 -0
  276. plumed/_lib/lib/pkgconfig/plumedInternals.pc +13 -0
  277. plumed/_lib/lib/pkgconfig/plumedWrapper.pc +13 -0
  278. plumed/_lib/lib/plumed/fortran/plumed.f90 +879 -0
  279. plumed/_lib/lib/plumed/fortran/plumed_f08.f90 +2625 -0
  280. plumed/_lib/lib/plumed/modulefile +69 -0
  281. plumed/_lib/lib/plumed/patches/gromacs-2022.5.config +43 -0
  282. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/CMakeLists.txt +543 -0
  283. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/CMakeLists.txt.preplumed +540 -0
  284. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/expanded.cpp +1628 -0
  285. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/expanded.cpp.preplumed +1590 -0
  286. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/expanded.h +103 -0
  287. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/expanded.h.preplumed +99 -0
  288. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/sim_util.cpp +2527 -0
  289. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdlib/sim_util.cpp.preplumed +2513 -0
  290. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdrun/legacymdrunoptions.cpp +208 -0
  291. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed +175 -0
  292. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdrun/legacymdrunoptions.h +408 -0
  293. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed +394 -0
  294. plumed/_lib/lib/plumed/patches/gromacs-2022.5.diff/src/gromacs/mdrun/md.cpp +2348 -0
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@@ -0,0 +1,535 @@
1
+ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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+ Copyright (c) 2008-2017, Petr Kobalicek
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+
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+ This software is provided 'as-is', without any express or implied
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+ warranty. In no event will the authors be held liable for any damages
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+ arising from the use of this software.
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+
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+ Permission is granted to anyone to use this software for any purpose,
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+ including commercial applications, and to alter it and redistribute it
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+ freely, subject to the following restrictions:
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+
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+ 1. The origin of this software must not be misrepresented; you must not
13
+ claim that you wrote the original software. If you use this software
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+ in a product, an acknowledgment in the product documentation would be
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+ appreciated but is not required.
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+ 2. Altered source versions must be plainly marked as such, and must not be
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+ misrepresented as being the original software.
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+ 3. This notice may not be removed or altered from any source distribution.
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+ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
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+ #ifndef __PLUMED_asmjit_x86globals_h
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+ #define __PLUMED_asmjit_x86globals_h
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+ #ifdef __PLUMED_HAS_ASMJIT
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+ #pragma GCC diagnostic push
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+ #pragma GCC diagnostic ignored "-Wpedantic"
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+ // [AsmJit]
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+ // Complete x86/x64 JIT and Remote Assembler for C++.
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+ //
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+ // [License]
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+ // Zlib - See LICENSE.md file in the package.
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+
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+ // [Guard]
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+ #ifndef _ASMJIT_X86_X86GLOBALS_H
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+ #define _ASMJIT_X86_X86GLOBALS_H
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+
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+ // [Dependencies]
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+ #include "./globals.h"
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+
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+ // [Api-Begin]
39
+ #include "./asmjit_apibegin.h"
40
+
41
+ namespace PLMD {
42
+ namespace asmjit {
43
+
44
+ //! \addtogroup asmjit_x86
45
+ //! \{
46
+
47
+ // ============================================================================
48
+ // [asmjit::x86regs::]
49
+ // ============================================================================
50
+
51
+ //! X86 registers.
52
+ namespace x86regs {}
53
+
54
+ // ============================================================================
55
+ // [asmjit::x86defs::]
56
+ // ============================================================================
57
+
58
+ //! X86 definitions.
59
+ namespace x86defs {
60
+
61
+ // ============================================================================
62
+ // [asmjit::x86defs::SpecialRegs]
63
+ // ============================================================================
64
+
65
+ //! Flags describing special registers and/or their parts.
66
+ ASMJIT_ENUM(SpecialRegs) {
67
+ kSpecialReg_FLAGS_CF = 0x00000001U, //!< [R|E]FLAGS - Carry flag.
68
+ kSpecialReg_FLAGS_PF = 0x00000002U, //!< [R|E]FLAGS - Parity flag.
69
+ kSpecialReg_FLAGS_AF = 0x00000004U, //!< [R|E]FLAGS - Adjust flag.
70
+ kSpecialReg_FLAGS_ZF = 0x00000008U, //!< [R|E]FLAGS - Zero flag.
71
+ kSpecialReg_FLAGS_SF = 0x00000010U, //!< [R|E]FLAGS - Sign flag.
72
+ kSpecialReg_FLAGS_TF = 0x00000020U, //!< [R|E]FLAGS - Trap flag.
73
+ kSpecialReg_FLAGS_IF = 0x00000040U, //!< [R|E]FLAGS - Interrupt enable flag.
74
+ kSpecialReg_FLAGS_DF = 0x00000080U, //!< [R|E]FLAGS - Direction flag.
75
+ kSpecialReg_FLAGS_OF = 0x00000100U, //!< [R|E]FLAGS - Overflow flag.
76
+ kSpecialReg_FLAGS_AC = 0x00000200U, //!< [R|E]FLAGS - Alignment check.
77
+ kSpecialReg_FLAGS_SYS = 0x00000400U, //!< [R|E]FLAGS - System flags.
78
+
79
+ kSpecialReg_X87CW_EXC = 0x00000800U, //!< X87 Control Word - Exception control.
80
+ kSpecialReg_X87CW_PC = 0x00001000U, //!< X87 Control Word - Precision control.
81
+ kSpecialReg_X87CW_RC = 0x00002000U, //!< X87 Control Word - Rounding control.
82
+
83
+ kSpecialReg_X87SW_EXC = 0x00004000U, //!< X87 Status Word - Exception flags.
84
+ kSpecialReg_X87SW_C0 = 0x00008000U, //!< X87 Status Word - C0 flag.
85
+ kSpecialReg_X87SW_C1 = 0x00010000U, //!< X87 Status Word - C1 flag.
86
+ kSpecialReg_X87SW_C2 = 0x00020000U, //!< X87 Status Word - C2 flag.
87
+ kSpecialReg_X87SW_TOP = 0x00040000U, //!< X87 Status Word - Top of the FPU stack.
88
+ kSpecialReg_X87SW_C3 = 0x00080000U, //!< X87 Status Word - C3 flag.
89
+
90
+ kSpecialReg_MSR = 0x00100000U, //!< MSR register.
91
+ kSpecialReg_XCR = 0x00200000U //!< XCR register.
92
+ };
93
+
94
+ // ============================================================================
95
+ // [asmjit::x86defs::X87SW]
96
+ // ============================================================================
97
+
98
+ //! FPU status word.
99
+ ASMJIT_ENUM(X87SW) {
100
+ kX87SW_Invalid = 0x0001U,
101
+ kX87SW_Denormalized = 0x0002U,
102
+ kX87SW_DivByZero = 0x0004U,
103
+ kX87SW_Overflow = 0x0008U,
104
+ kX87SW_Underflow = 0x0010U,
105
+ kX87SW_Precision = 0x0020U,
106
+ kX87SW_StackFault = 0x0040U,
107
+ kX87SW_Interrupt = 0x0080U,
108
+ kX87SW_C0 = 0x0100U,
109
+ kX87SW_C1 = 0x0200U,
110
+ kX87SW_C2 = 0x0400U,
111
+ kX87SW_Top = 0x3800U,
112
+ kX87SW_C3 = 0x4000U,
113
+ kX87SW_Busy = 0x8000U
114
+ };
115
+
116
+ // ============================================================================
117
+ // [asmjit::x86defs::X87CW]
118
+ // ============================================================================
119
+
120
+ //! FPU control word.
121
+ ASMJIT_ENUM(X87CW) {
122
+ // Bits 0-5.
123
+ kX87CW_EM_Mask = 0x003FU,
124
+ kX87CW_EM_Invalid = 0x0001U,
125
+ kX87CW_EM_Denormal = 0x0002U,
126
+ kX87CW_EM_DivByZero = 0x0004U,
127
+ kX87CW_EM_Overflow = 0x0008U,
128
+ kX87CW_EM_Underflow = 0x0010U,
129
+ kX87CW_EM_Inexact = 0x0020U,
130
+
131
+ // Bits 8-9.
132
+ kX87CW_PC_Mask = 0x0300U,
133
+ kX87CW_PC_Float = 0x0000U,
134
+ kX87CW_PC_Reserved = 0x0100U,
135
+ kX87CW_PC_Double = 0x0200U,
136
+ kX87CW_PC_Extended = 0x0300U,
137
+
138
+ // Bits 10-11.
139
+ kX87CW_RC_Mask = 0x0C00U,
140
+ kX87CW_RC_Nearest = 0x0000U,
141
+ kX87CW_RC_Down = 0x0400U,
142
+ kX87CW_RC_Up = 0x0800U,
143
+ kX87CW_RC_Truncate = 0x0C00U,
144
+
145
+ // Bit 12.
146
+ kX87CW_IC_Mask = 0x1000U,
147
+ kX87CW_IC_Projective = 0x0000U,
148
+ kX87CW_IC_Affine = 0x1000U
149
+ };
150
+
151
+ // ============================================================================
152
+ // [asmjit::x86defs::Cond]
153
+ // ============================================================================
154
+
155
+ //! Condition codes.
156
+ ASMJIT_ENUM(Cond) {
157
+ kCondO = 0x00U, //!< OF==1
158
+ kCondNO = 0x01U, //!< OF==0
159
+ kCondB = 0x02U, //!< CF==1 (unsigned < )
160
+ kCondC = 0x02U, //!< CF==1
161
+ kCondNAE = 0x02U, //!< CF==1 (unsigned < )
162
+ kCondAE = 0x03U, //!< CF==0 (unsigned >=)
163
+ kCondNB = 0x03U, //!< CF==0 (unsigned >=)
164
+ kCondNC = 0x03U, //!< CF==0
165
+ kCondE = 0x04U, //!< ZF==1 (any_sign ==)
166
+ kCondZ = 0x04U, //!< ZF==1 (any_sign ==)
167
+ kCondNE = 0x05U, //!< ZF==0 (any_sign !=)
168
+ kCondNZ = 0x05U, //!< ZF==0 (any_sign !=)
169
+ kCondBE = 0x06U, //!< CF==1 | ZF==1 (unsigned <=)
170
+ kCondNA = 0x06U, //!< CF==1 | ZF==1 (unsigned <=)
171
+ kCondA = 0x07U, //!< CF==0 & ZF==0 (unsigned > )
172
+ kCondNBE = 0x07U, //!< CF==0 & ZF==0 (unsigned > )
173
+ kCondS = 0x08U, //!< SF==1 (is negative)
174
+ kCondNS = 0x09U, //!< SF==0 (is positive or zero)
175
+ kCondP = 0x0AU, //!< PF==1
176
+ kCondPE = 0x0AU, //!< PF==1
177
+ kCondPO = 0x0BU, //!< PF==0
178
+ kCondNP = 0x0BU, //!< PF==0
179
+ kCondL = 0x0CU, //!< SF!=OF (signed < )
180
+ kCondNGE = 0x0CU, //!< SF!=OF (signed < )
181
+ kCondGE = 0x0DU, //!< SF==OF (signed >=)
182
+ kCondNL = 0x0DU, //!< SF==OF (signed >=)
183
+ kCondLE = 0x0EU, //!< ZF==1 | SF!=OF (signed <=)
184
+ kCondNG = 0x0EU, //!< ZF==1 | SF!=OF (signed <=)
185
+ kCondG = 0x0FU, //!< ZF==0 & SF==OF (signed > )
186
+ kCondNLE = 0x0FU, //!< ZF==0 & SF==OF (signed > )
187
+ kCondCount = 0x10U,
188
+
189
+ // Simplified condition codes.
190
+ kCondSign = kCondS, //!< Sign.
191
+ kCondNotSign = kCondNS, //!< Not Sign.
192
+
193
+ kCondOverflow = kCondO, //!< Signed overflow.
194
+ kCondNotOverflow = kCondNO, //!< Not signed overflow.
195
+
196
+ kCondEqual = kCondE, //!< Equal `a == b`.
197
+ kCondNotEqual = kCondNE, //!< Not Equal `a != b`.
198
+
199
+ kCondSignedLT = kCondL, //!< Signed `a < b`.
200
+ kCondSignedLE = kCondLE, //!< Signed `a <= b`.
201
+ kCondSignedGT = kCondG, //!< Signed `a > b`.
202
+ kCondSignedGE = kCondGE, //!< Signed `a >= b`.
203
+
204
+ kCondUnsignedLT = kCondB, //!< Unsigned `a < b`.
205
+ kCondUnsignedLE = kCondBE, //!< Unsigned `a <= b`.
206
+ kCondUnsignedGT = kCondA, //!< Unsigned `a > b`.
207
+ kCondUnsignedGE = kCondAE, //!< Unsigned `a >= b`.
208
+
209
+ kCondZero = kCondZ,
210
+ kCondNotZero = kCondNZ,
211
+
212
+ kCondNegative = kCondS,
213
+ kCondPositive = kCondNS,
214
+
215
+ kCondParityEven = kCondP,
216
+ kCondParityOdd = kCondPO
217
+ };
218
+
219
+ // ============================================================================
220
+ // [asmjit::x86defs::CmpPredicate]
221
+ // ============================================================================
222
+
223
+ //! A predicate used by CMP[PD|PS|SD|SS] instructions.
224
+ ASMJIT_ENUM(CmpPredicate) {
225
+ kCmpEQ = 0x00U, //!< Equal (Quiet).
226
+ kCmpLT = 0x01U, //!< Less (Signaling).
227
+ kCmpLE = 0x02U, //!< Less/Equal (Signaling).
228
+ kCmpUNORD = 0x03U, //!< Unordered (Quiet).
229
+ kCmpNEQ = 0x04U, //!< Not Equal (Quiet).
230
+ kCmpNLT = 0x05U, //!< Not Less (Signaling).
231
+ kCmpNLE = 0x06U, //!< Not Less/Equal (Signaling).
232
+ kCmpORD = 0x07U //!< Ordered (Quiet).
233
+ };
234
+
235
+ // ============================================================================
236
+ // [asmjit::x86defs::VCmpPredicate]
237
+ // ============================================================================
238
+
239
+ //! A predicate used by VCMP[PD|PS|SD|SS] instructions.
240
+ //!
241
+ //! The first 8 values are compatible with \ref CmpPredicate.
242
+ ASMJIT_ENUM(VCmpPredicate) {
243
+ kVCmpEQ_OQ = 0x00U, //!< Equal (Quiet , Ordered).
244
+ kVCmpLT_OS = 0x01U, //!< Less (Signaling, Ordered).
245
+ kVCmpLE_OS = 0x02U, //!< Less/Equal (Signaling, Ordered).
246
+ kVCmpUNORD_Q = 0x03U, //!< Unordered (Quiet).
247
+ kVCmpNEQ_UQ = 0x04U, //!< Not Equal (Quiet , Unordered).
248
+ kVCmpNLT_US = 0x05U, //!< Not Less (Signaling, Unordered).
249
+ kVCmpNLE_US = 0x06U, //!< Not Less/Equal (Signaling, Unordered).
250
+ kVCmpORD_Q = 0x07U, //!< Ordered (Quiet).
251
+ kVCmpEQ_UQ = 0x08U, //!< Equal (Quiet , Unordered).
252
+ kVCmpNGE_US = 0x09U, //!< Not Greater/Equal (Signaling, Unordered).
253
+ kVCmpNGT_US = 0x0AU, //!< Not Greater (Signaling, Unordered).
254
+ kVCmpFALSE_OQ = 0x0BU, //!< False (Quiet , Ordered).
255
+ kVCmpNEQ_OQ = 0x0CU, //!< Not Equal (Quiet , Ordered).
256
+ kVCmpGE_OS = 0x0DU, //!< Greater/Equal (Signaling, Ordered).
257
+ kVCmpGT_OS = 0x0EU, //!< Greater (Signaling, Ordered).
258
+ kVCmpTRUE_UQ = 0x0FU, //!< True (Quiet , Unordered).
259
+ kVCmpEQ_OS = 0x10U, //!< Equal (Signaling, Ordered).
260
+ kVCmpLT_OQ = 0x11U, //!< Less (Quiet , Ordered).
261
+ kVCmpLE_OQ = 0x12U, //!< Less/Equal (Quiet , Ordered).
262
+ kVCmpUNORD_S = 0x13U, //!< Unordered (Signaling).
263
+ kVCmpNEQ_US = 0x14U, //!< Not Equal (Signaling, Unordered).
264
+ kVCmpNLT_UQ = 0x15U, //!< Not Less (Quiet , Unordered).
265
+ kVCmpNLE_UQ = 0x16U, //!< Not Less/Equal (Quiet , Unordered).
266
+ kVCmpORD_S = 0x17U, //!< Ordered (Signaling).
267
+ kVCmpEQ_US = 0x18U, //!< Equal (Signaling, Unordered).
268
+ kVCmpNGE_UQ = 0x19U, //!< Not Greater/Equal (Quiet , Unordered).
269
+ kVCmpNGT_UQ = 0x1AU, //!< Not Greater (Quiet , Unordered).
270
+ kVCmpFALSE_OS = 0x1BU, //!< False (Signaling, Ordered).
271
+ kVCmpNEQ_OS = 0x1CU, //!< Not Equal (Signaling, Ordered).
272
+ kVCmpGE_OQ = 0x1DU, //!< Greater/Equal (Quiet , Ordered).
273
+ kVCmpGT_OQ = 0x1EU, //!< Greater (Quiet , Ordered).
274
+ kVCmpTRUE_US = 0x1FU //!< True (Signaling, Unordered).
275
+ };
276
+
277
+ // ============================================================================
278
+ // [asmjit::x86defs::PCmpStrPredicate]
279
+ // ============================================================================
280
+
281
+ //! A predicate used by [V]PCMP[I|E]STR[I|M] instructions.
282
+ ASMJIT_ENUM(PCmpStrPredicate) {
283
+ // Source data format:
284
+ kPCmpStrUB = 0x00U << 0, //!< The source data format is unsigned bytes.
285
+ kPCmpStrUW = 0x01U << 0, //!< The source data format is unsigned words.
286
+ kPCmpStrSB = 0x02U << 0, //!< The source data format is signed bytes.
287
+ kPCmpStrSW = 0x03U << 0, //!< The source data format is signed words.
288
+
289
+ // Aggregation operation:
290
+ kPCmpStrEqualAny = 0x00U << 2, //!< The arithmetic comparison is "equal".
291
+ kPCmpStrRanges = 0x01U << 2, //!< The arithmetic comparison is “greater than or equal”
292
+ //!< between even indexed elements and “less than or equal”
293
+ //!< between odd indexed elements.
294
+ kPCmpStrEqualEach = 0x02U << 2, //!< The arithmetic comparison is "equal".
295
+ kPCmpStrEqualOrdered = 0x03U << 2, //!< The arithmetic comparison is "equal".
296
+
297
+ // Polarity:
298
+ kPCmpStrPosPolarity = 0x00U << 4, //!< IntRes2 = IntRes1.
299
+ kPCmpStrNegPolarity = 0x01U << 4, //!< IntRes2 = -1 XOR IntRes1.
300
+ kPCmpStrPosMasked = 0x02U << 4, //!< IntRes2 = IntRes1.
301
+ kPCmpStrNegMasked = 0x03U << 4, //!< IntRes2[i] = second[i] == invalid ? IntRes1[i] : ~IntRes1[i].
302
+
303
+ // Output selection (pcmpstri):
304
+ kPCmpStrOutputLSI = 0x00U << 6, //!< The index returned to ECX is of the least significant set bit in IntRes2.
305
+ kPCmpStrOutputMSI = 0x01U << 6, //!< The index returned to ECX is of the most significant set bit in IntRes2.
306
+
307
+ // Output selection (pcmpstrm):
308
+ kPCmpStrBitMask = 0x00U << 6, //!< IntRes2 is returned as the mask to the least significant bits of XMM0.
309
+ kPCmpStrIndexMask = 0x01U << 6 //!< IntRes2 is expanded into a byte/word mask and placed in XMM0.
310
+ };
311
+
312
+ // ============================================================================
313
+ // [asmjit::x86defs::VPCmpPredicate]
314
+ // ============================================================================
315
+
316
+ //! A predicate used by VPCMP[U][B|W|D|Q] instructions (AVX-512).
317
+ ASMJIT_ENUM(VPCmpPredicate) {
318
+ kVPCmpEQ = 0x00U, //!< Equal.
319
+ kVPCmpLT = 0x01U, //!< Less.
320
+ kVPCmpLE = 0x02U, //!< Less/Equal.
321
+ kVPCmpFALSE = 0x03U, //!< False.
322
+ kVPCmpNE = 0x04U, //!< Not Equal.
323
+ kVPCmpGE = 0x05U, //!< Greater/Equal.
324
+ kVPCmpGT = 0x06U, //!< Greater.
325
+ kVPCmpTRUE = 0x07U //!< True.
326
+ };
327
+
328
+ // ============================================================================
329
+ // [asmjit::x86defs::VPComPredicate]
330
+ // ============================================================================
331
+
332
+ //! A predicate used by VPCOM[U][B|W|D|Q] instructions (XOP).
333
+ ASMJIT_ENUM(VPComPredicate) {
334
+ kVPComLT = 0x00U, //!< Less.
335
+ kVPComLE = 0x01U, //!< Less/Equal
336
+ kVPComGT = 0x02U, //!< Greater.
337
+ kVPComGE = 0x03U, //!< Greater/Equal.
338
+ kVPComEQ = 0x04U, //!< Equal.
339
+ kVPComNE = 0x05U, //!< Not Equal.
340
+ kVPComFALSE = 0x06U, //!< False.
341
+ kVPComTRUE = 0x07U //!< True.
342
+ };
343
+
344
+ // ============================================================================
345
+ // [asmjit::x86defs::VFPClassPredicate]
346
+ // ============================================================================
347
+
348
+ //! A predicate used by VFPCLASS[PD|PS|SD|SS] instructions (AVX-512).
349
+ ASMJIT_ENUM(VFPClassPredicate) {
350
+ kVFPClassQNaN = 0x00U,
351
+ kVFPClassPZero = 0x01U,
352
+ kVFPClassNZero = 0x02U,
353
+ kVFPClassPInf = 0x03U,
354
+ kVFPClassNInf = 0x04U,
355
+ kVFPClassDenormal = 0x05U,
356
+ kVFPClassNegative = 0x06U,
357
+ kVFPClassSNaN = 0x07U
358
+ };
359
+
360
+ // ============================================================================
361
+ // [asmjit::x86defs::VFixupImmPredicate]
362
+ // ============================================================================
363
+
364
+ //! A predicate used by VFIXUPIMM[PD|PS|SD|SS] instructions (AVX-512).
365
+ ASMJIT_ENUM(VFixupImmPredicate) {
366
+ kVFixupImmZEOnZero = 0x01U,
367
+ kVFixupImmIEOnZero = 0x02U,
368
+ kVFixupImmZEOnOne = 0x04U,
369
+ kVFixupImmIEOnOne = 0x08U,
370
+ kVFixupImmIEOnSNaN = 0x10U,
371
+ kVFixupImmIEOnNInf = 0x20U,
372
+ kVFixupImmIEOnNegative= 0x40U,
373
+ kVFixupImmIEOnPInf = 0x80U
374
+ };
375
+
376
+ // ============================================================================
377
+ // [asmjit::x86defs::VGetMantPredicate]
378
+ // ============================================================================
379
+
380
+ //! A predicate used by VGETMANT[PD|PS|SD|SS] instructions (AVX-512).
381
+ ASMJIT_ENUM(VGetMantPredicate) {
382
+ kVGetMant1To2 = 0x00U,
383
+ kVGetMant1Div2To2 = 0x01U,
384
+ kVGetMant1Div2To1 = 0x02U,
385
+ kVGetMant3Div4To3Div2 = 0x03U,
386
+ kVGetMantNoSign = 0x04U,
387
+ kVGetMantQNaNIfSign = 0x08U
388
+ };
389
+
390
+ // ============================================================================
391
+ // [asmjit::x86defs::VRangePredicate]
392
+ // ============================================================================
393
+
394
+ //! A predicate used by VRANGE[PD|PS|SD|SS] instructions (AVX-512).
395
+ ASMJIT_ENUM(VRangePredicate) {
396
+ kVRangeSelectMin = 0x00U, //!< Select minimum value.
397
+ kVRangeSelectMax = 0x01U, //!< Select maximum value.
398
+ kVRangeSelectAbsMin = 0x02U, //!< Select minimum absolute value.
399
+ kVRangeSelectAbsMax = 0x03U, //!< Select maximum absolute value.
400
+ kVRangeSignSrc1 = 0x00U, //!< Select sign of SRC1.
401
+ kVRangeSignSrc2 = 0x04U, //!< Select sign of SRC2.
402
+ kVRangeSign0 = 0x08U, //!< Set sign to 0.
403
+ kVRangeSign1 = 0x0CU //!< Set sign to 1.
404
+ };
405
+
406
+ // ============================================================================
407
+ // [asmjit::x86defs::VReducePredicate]
408
+ // ============================================================================
409
+
410
+ //! A predicate used by VREDUCE[PD|PS|SD|SS] instructions (AVX-512).
411
+ ASMJIT_ENUM(VReducePredicate) {
412
+ kVReduceRoundCurrent = 0x00U, //!< Round to the current mode set.
413
+ kVReduceRoundEven = 0x04U, //!< Round to nearest even.
414
+ kVReduceRoundDown = 0x05U, //!< Round down.
415
+ kVReduceRoundUp = 0x06U, //!< Round up.
416
+ kVReduceRoundTrunc = 0x07U, //!< Truncate.
417
+ kVReduceSuppress = 0x08U //!< Suppress exceptions.
418
+ };
419
+
420
+ // ============================================================================
421
+ // [asmjit::x86defs::TLogPredicate]
422
+ // ============================================================================
423
+
424
+ //! A predicate that can be used to create an immediate for VTERNLOG[D|Q].
425
+ ASMJIT_ENUM(TLogPredicate) {
426
+ kTLog0 = 0x00U,
427
+ kTLog1 = 0xFFU,
428
+ kTLogA = 0xF0U,
429
+ kTLogB = 0xCCU,
430
+ kTLogC = 0xAAU,
431
+ kTLogNotA = kTLogA ^ 0xFFU,
432
+ kTLogNotB = kTLogB ^ 0xFFU,
433
+ kTLogNotC = kTLogC ^ 0xFFU,
434
+
435
+ kTLogAB = kTLogA & kTLogB,
436
+ kTLogAC = kTLogA & kTLogC,
437
+ kTLogBC = kTLogB & kTLogC,
438
+ kTLogNotAB = kTLogAB ^ 0xFFU,
439
+ kTLogNotAC = kTLogAC ^ 0xFFU,
440
+ kTLogNotBC = kTLogBC ^ 0xFFU,
441
+
442
+ kTLogABC = kTLogA & kTLogB & kTLogC,
443
+ kTLogNotABC = kTLogABC ^ 0xFFU
444
+ };
445
+
446
+ // ============================================================================
447
+ // [asmjit::x86defs::RoundPredicate]
448
+ // ============================================================================
449
+
450
+ //! A predicate used by ROUND[PD|PS|SD|SS] instructions.
451
+ ASMJIT_ENUM(RoundPredicate) {
452
+ kRoundNearest = 0x00U, //!< Round to nearest (even).
453
+ kRoundDown = 0x01U, //!< Round to down toward -INF (floor),
454
+ kRoundUp = 0x02U, //!< Round to up toward +INF (ceil).
455
+ kRoundTrunc = 0x03U, //!< Round toward zero (truncate).
456
+ kRoundCurrent = 0x04U, //!< Round to the current rounding mode set (ignores other RC bits).
457
+ kRoundInexact = 0x08U //!< Avoids inexact exception, if set.
458
+ };
459
+
460
+ } // x86defs namespace
461
+
462
+ // ============================================================================
463
+ // [asmjit::x86::]
464
+ // ============================================================================
465
+
466
+ //! X86 constants, registers, and utilities.
467
+ namespace x86 {
468
+
469
+ // Include all x86 specific namespaces here.
470
+ using namespace x86defs;
471
+ using namespace x86regs;
472
+
473
+ //! Pack a shuffle constant to be used by SSE/AVX/AVX-512 instructions (2 values).
474
+ //!
475
+ //! \param a Position of the first component [0, 1].
476
+ //! \param b Position of the second component [0, 1].
477
+ //!
478
+ //! Shuffle constants can be used to encode an immediate for these instructions:
479
+ //! - `shufpd`
480
+ static ASMJIT_INLINE int shufImm(uint32_t a, uint32_t b) noexcept {
481
+ ASMJIT_ASSERT(a <= 1 && b <= 1);
482
+ return static_cast<int>((a << 1) | b);
483
+ }
484
+
485
+ //! Pack a shuffle constant to be used by SSE/AVX/AVX-512 instructions (4 values).
486
+ //!
487
+ //! \param a Position of the first component [0, 3].
488
+ //! \param b Position of the second component [0, 3].
489
+ //! \param c Position of the third component [0, 3].
490
+ //! \param d Position of the fourth component [0, 3].
491
+ //!
492
+ //! Shuffle constants can be used to encode an immediate for these instructions:
493
+ //! - `pshufw()`
494
+ //! - `pshufd()`
495
+ //! - `pshuflw()`
496
+ //! - `pshufhw()`
497
+ //! - `shufps()`
498
+ static ASMJIT_INLINE int shufImm(uint32_t a, uint32_t b, uint32_t c, uint32_t d) noexcept {
499
+ ASMJIT_ASSERT(a <= 3 && b <= 3 && c <= 3 && d <= 3);
500
+ return static_cast<int>((a << 6) | (b << 4) | (c << 2) | d);
501
+ }
502
+
503
+ //! Create an immediate that can be used by VTERNLOG[D|Q] instructions.
504
+ static ASMJIT_INLINE int tlogImm(
505
+ uint32_t b000, uint32_t b001, uint32_t b010, uint32_t b011,
506
+ uint32_t b100, uint32_t b101, uint32_t b110, uint32_t b111) noexcept {
507
+
508
+ ASMJIT_ASSERT(b000 <= 1 && b001 <= 1 && b010 <= 1 && b011 <= 1 &&
509
+ b100 <= 1 && b101 <= 1 && b110 <= 1 && b111 <= 1);
510
+ return static_cast<int>((b000 << 0) | (b001 << 1) | (b010 << 2) | (b011 << 3) |
511
+ (b100 << 4) | (b101 << 5) | (b110 << 6) | (b111 << 7));
512
+ }
513
+
514
+ //! Create an immediate that can be used by VTERNLOG[D|Q] instructions.
515
+ static ASMJIT_INLINE int tlogVal(int x) noexcept { return x & 0xFF; }
516
+ //! Negate an immediate that can be used by VTERNLOG[D|Q] instructions.
517
+ static ASMJIT_INLINE int tlogNot(int x) noexcept { return x ^ 0xFF; }
518
+ //! Create an if/else logic that can be used by VTERNLOG[D|Q] instructions.
519
+ static ASMJIT_INLINE int tlogIf(int cond, int a, int b) noexcept { return (cond & a) | (tlogNot(cond) & b); }
520
+
521
+ } // x86 namespace
522
+
523
+ //! \}
524
+
525
+ } // asmjit namespace
526
+ } // namespace PLMD
527
+
528
+ // [Api-End]
529
+ #include "./asmjit_apiend.h"
530
+
531
+ // [Guard]
532
+ #endif // _ASMJIT_X86_X86GLOBALS_H
533
+ #pragma GCC diagnostic pop
534
+ #endif // __PLUMED_HAS_ASMJIT
535
+ #endif