OpenMM-CUDA-13 8.4.0b0__py3-none-win_amd64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (328) hide show
  1. OpenMM.libs/include/AmoebaOpenMMCWrapper.h +250 -0
  2. OpenMM.libs/include/AmoebaOpenMMFortranModule.f90 +1414 -0
  3. OpenMM.libs/include/DrudeOpenMMCWrapper.h +92 -0
  4. OpenMM.libs/include/DrudeOpenMMFortranModule.f90 +465 -0
  5. OpenMM.libs/include/OpenMM.h +90 -0
  6. OpenMM.libs/include/OpenMMAmoeba.h +40 -0
  7. OpenMM.libs/include/OpenMMCWrapper.h +1419 -0
  8. OpenMM.libs/include/OpenMMDrude.h +38 -0
  9. OpenMM.libs/include/OpenMMFortranModule.f90 +7688 -0
  10. OpenMM.libs/include/lepton/CompiledExpression.h +122 -0
  11. OpenMM.libs/include/lepton/CompiledVectorExpression.h +143 -0
  12. OpenMM.libs/include/lepton/CustomFunction.h +107 -0
  13. OpenMM.libs/include/lepton/Exception.h +57 -0
  14. OpenMM.libs/include/lepton/ExpressionProgram.h +101 -0
  15. OpenMM.libs/include/lepton/ExpressionTreeNode.h +109 -0
  16. OpenMM.libs/include/lepton/Operation.h +1191 -0
  17. OpenMM.libs/include/lepton/ParsedExpression.h +140 -0
  18. OpenMM.libs/include/lepton/Parser.h +75 -0
  19. OpenMM.libs/include/lepton/windowsIncludes.h +41 -0
  20. OpenMM.libs/include/openmm/ATMForce.h +621 -0
  21. OpenMM.libs/include/openmm/AmoebaGeneralizedKirkwoodForce.h +314 -0
  22. OpenMM.libs/include/openmm/AmoebaMultipoleForce.h +512 -0
  23. OpenMM.libs/include/openmm/AmoebaTorsionTorsionForce.h +221 -0
  24. OpenMM.libs/include/openmm/AmoebaVdwForce.h +542 -0
  25. OpenMM.libs/include/openmm/AmoebaWcaDispersionForce.h +163 -0
  26. OpenMM.libs/include/openmm/AndersenThermostat.h +141 -0
  27. OpenMM.libs/include/openmm/BrownianIntegrator.h +142 -0
  28. OpenMM.libs/include/openmm/CMAPTorsionForce.h +211 -0
  29. OpenMM.libs/include/openmm/CMMotionRemover.h +77 -0
  30. OpenMM.libs/include/openmm/CompoundIntegrator.h +262 -0
  31. OpenMM.libs/include/openmm/ConstantPotentialForce.h +514 -0
  32. OpenMM.libs/include/openmm/Context.h +299 -0
  33. OpenMM.libs/include/openmm/CustomAngleForce.h +308 -0
  34. OpenMM.libs/include/openmm/CustomBondForce.h +305 -0
  35. OpenMM.libs/include/openmm/CustomCVForce.h +323 -0
  36. OpenMM.libs/include/openmm/CustomCentroidBondForce.h +469 -0
  37. OpenMM.libs/include/openmm/CustomCompoundBondForce.h +432 -0
  38. OpenMM.libs/include/openmm/CustomExternalForce.h +290 -0
  39. OpenMM.libs/include/openmm/CustomGBForce.h +675 -0
  40. OpenMM.libs/include/openmm/CustomHbondForce.h +548 -0
  41. OpenMM.libs/include/openmm/CustomIntegrator.h +811 -0
  42. OpenMM.libs/include/openmm/CustomManyParticleForce.h +605 -0
  43. OpenMM.libs/include/openmm/CustomNonbondedForce.h +686 -0
  44. OpenMM.libs/include/openmm/CustomTorsionForce.h +323 -0
  45. OpenMM.libs/include/openmm/CustomVolumeForce.h +156 -0
  46. OpenMM.libs/include/openmm/DPDIntegrator.h +252 -0
  47. OpenMM.libs/include/openmm/DrudeForce.h +222 -0
  48. OpenMM.libs/include/openmm/DrudeIntegrator.h +139 -0
  49. OpenMM.libs/include/openmm/DrudeKernels.h +143 -0
  50. OpenMM.libs/include/openmm/DrudeLangevinIntegrator.h +160 -0
  51. OpenMM.libs/include/openmm/DrudeNoseHooverIntegrator.h +129 -0
  52. OpenMM.libs/include/openmm/DrudeSCFIntegrator.h +105 -0
  53. OpenMM.libs/include/openmm/Force.h +125 -0
  54. OpenMM.libs/include/openmm/GBSAOBCForce.h +218 -0
  55. OpenMM.libs/include/openmm/GayBerneForce.h +309 -0
  56. OpenMM.libs/include/openmm/HarmonicAngleForce.h +140 -0
  57. OpenMM.libs/include/openmm/HarmonicBondForce.h +138 -0
  58. OpenMM.libs/include/openmm/HippoNonbondedForce.h +441 -0
  59. OpenMM.libs/include/openmm/Integrator.h +200 -0
  60. OpenMM.libs/include/openmm/Kernel.h +106 -0
  61. OpenMM.libs/include/openmm/KernelFactory.h +58 -0
  62. OpenMM.libs/include/openmm/KernelImpl.h +75 -0
  63. OpenMM.libs/include/openmm/LangevinIntegrator.h +59 -0
  64. OpenMM.libs/include/openmm/LangevinMiddleIntegrator.h +158 -0
  65. OpenMM.libs/include/openmm/LocalEnergyMinimizer.h +141 -0
  66. OpenMM.libs/include/openmm/MonteCarloAnisotropicBarostat.h +214 -0
  67. OpenMM.libs/include/openmm/MonteCarloBarostat.h +168 -0
  68. OpenMM.libs/include/openmm/MonteCarloFlexibleBarostat.h +203 -0
  69. OpenMM.libs/include/openmm/MonteCarloMembraneBarostat.h +266 -0
  70. OpenMM.libs/include/openmm/NonbondedForce.h +715 -0
  71. OpenMM.libs/include/openmm/NoseHooverChain.h +264 -0
  72. OpenMM.libs/include/openmm/NoseHooverIntegrator.h +296 -0
  73. OpenMM.libs/include/openmm/OpenMMException.h +57 -0
  74. OpenMM.libs/include/openmm/OrientationRestraintForce.h +132 -0
  75. OpenMM.libs/include/openmm/PeriodicTorsionForce.h +148 -0
  76. OpenMM.libs/include/openmm/Platform.h +275 -0
  77. OpenMM.libs/include/openmm/PluginInitializer.h +57 -0
  78. OpenMM.libs/include/openmm/QTBIntegrator.h +281 -0
  79. OpenMM.libs/include/openmm/RBTorsionForce.h +161 -0
  80. OpenMM.libs/include/openmm/RGForce.h +87 -0
  81. OpenMM.libs/include/openmm/RMSDForce.h +116 -0
  82. OpenMM.libs/include/openmm/RPMDIntegrator.h +246 -0
  83. OpenMM.libs/include/openmm/RPMDMonteCarloBarostat.h +128 -0
  84. OpenMM.libs/include/openmm/RPMDUpdater.h +52 -0
  85. OpenMM.libs/include/openmm/RpmdKernels.h +89 -0
  86. OpenMM.libs/include/openmm/State.h +176 -0
  87. OpenMM.libs/include/openmm/System.h +267 -0
  88. OpenMM.libs/include/openmm/TabulatedFunction.h +408 -0
  89. OpenMM.libs/include/openmm/Units.h +95 -0
  90. OpenMM.libs/include/openmm/VariableLangevinIntegrator.h +183 -0
  91. OpenMM.libs/include/openmm/VariableVerletIntegrator.h +135 -0
  92. OpenMM.libs/include/openmm/Vec3.h +170 -0
  93. OpenMM.libs/include/openmm/VerletIntegrator.h +90 -0
  94. OpenMM.libs/include/openmm/VirtualSite.h +320 -0
  95. OpenMM.libs/include/openmm/amoebaKernels.h +313 -0
  96. OpenMM.libs/include/openmm/common/ArrayInterface.h +199 -0
  97. OpenMM.libs/include/openmm/common/BondedUtilities.h +150 -0
  98. OpenMM.libs/include/openmm/common/CommonCalcConstantPotentialForce.h +365 -0
  99. OpenMM.libs/include/openmm/common/CommonCalcCustomGBForceKernel.h +96 -0
  100. OpenMM.libs/include/openmm/common/CommonCalcCustomHbondForceKernel.h +92 -0
  101. OpenMM.libs/include/openmm/common/CommonCalcCustomManyParticleForceKernel.h +93 -0
  102. OpenMM.libs/include/openmm/common/CommonCalcCustomNonbondedForceKernel.h +103 -0
  103. OpenMM.libs/include/openmm/common/CommonCalcNonbondedForce.h +178 -0
  104. OpenMM.libs/include/openmm/common/CommonIntegrateCustomStepKernel.h +169 -0
  105. OpenMM.libs/include/openmm/common/CommonIntegrateNoseHooverStepKernel.h +152 -0
  106. OpenMM.libs/include/openmm/common/CommonIntegrateQTBStepKernel.h +111 -0
  107. OpenMM.libs/include/openmm/common/CommonKernelUtilities.h +97 -0
  108. OpenMM.libs/include/openmm/common/CommonKernels.h +1464 -0
  109. OpenMM.libs/include/openmm/common/CommonParallelKernels.h +514 -0
  110. OpenMM.libs/include/openmm/common/ComputeArray.h +154 -0
  111. OpenMM.libs/include/openmm/common/ComputeContext.h +753 -0
  112. OpenMM.libs/include/openmm/common/ComputeEvent.h +69 -0
  113. OpenMM.libs/include/openmm/common/ComputeForceInfo.h +64 -0
  114. OpenMM.libs/include/openmm/common/ComputeKernel.h +152 -0
  115. OpenMM.libs/include/openmm/common/ComputeParameterInfo.h +133 -0
  116. OpenMM.libs/include/openmm/common/ComputeParameterSet.h +121 -0
  117. OpenMM.libs/include/openmm/common/ComputeProgram.h +61 -0
  118. OpenMM.libs/include/openmm/common/ComputeQueue.h +54 -0
  119. OpenMM.libs/include/openmm/common/ComputeSort.h +100 -0
  120. OpenMM.libs/include/openmm/common/ComputeVectorTypes.h +89 -0
  121. OpenMM.libs/include/openmm/common/ContextSelector.h +54 -0
  122. OpenMM.libs/include/openmm/common/ExpressionUtilities.h +139 -0
  123. OpenMM.libs/include/openmm/common/FFT3D.h +76 -0
  124. OpenMM.libs/include/openmm/common/IntegrationUtilities.h +183 -0
  125. OpenMM.libs/include/openmm/common/NonbondedUtilities.h +204 -0
  126. OpenMM.libs/include/openmm/common/windowsExportCommon.h +41 -0
  127. OpenMM.libs/include/openmm/cpu/AlignedArray.h +102 -0
  128. OpenMM.libs/include/openmm/cpu/CpuBondForce.h +74 -0
  129. OpenMM.libs/include/openmm/cpu/CpuConstantPotentialForce.h +421 -0
  130. OpenMM.libs/include/openmm/cpu/CpuConstantPotentialForceFvec.h +366 -0
  131. OpenMM.libs/include/openmm/cpu/CpuCustomGBForce.h +276 -0
  132. OpenMM.libs/include/openmm/cpu/CpuCustomManyParticleForce.h +177 -0
  133. OpenMM.libs/include/openmm/cpu/CpuCustomNonbondedForce.h +218 -0
  134. OpenMM.libs/include/openmm/cpu/CpuCustomNonbondedForceFvec.h +241 -0
  135. OpenMM.libs/include/openmm/cpu/CpuGBSAOBCForce.h +138 -0
  136. OpenMM.libs/include/openmm/cpu/CpuGayBerneForce.h +158 -0
  137. OpenMM.libs/include/openmm/cpu/CpuKernelFactory.h +48 -0
  138. OpenMM.libs/include/openmm/cpu/CpuKernels.h +660 -0
  139. OpenMM.libs/include/openmm/cpu/CpuLangevinMiddleDynamics.h +108 -0
  140. OpenMM.libs/include/openmm/cpu/CpuNeighborList.h +147 -0
  141. OpenMM.libs/include/openmm/cpu/CpuNonbondedForce.h +282 -0
  142. OpenMM.libs/include/openmm/cpu/CpuNonbondedForceFvec.h +357 -0
  143. OpenMM.libs/include/openmm/cpu/CpuPlatform.h +122 -0
  144. OpenMM.libs/include/openmm/cpu/CpuRandom.h +62 -0
  145. OpenMM.libs/include/openmm/cpu/CpuSETTLE.h +75 -0
  146. OpenMM.libs/include/openmm/cpu/windowsExportCpu.h +41 -0
  147. OpenMM.libs/include/openmm/cuda/CudaArray.h +191 -0
  148. OpenMM.libs/include/openmm/cuda/CudaBondedUtilities.h +46 -0
  149. OpenMM.libs/include/openmm/cuda/CudaContext.h +658 -0
  150. OpenMM.libs/include/openmm/cuda/CudaEvent.h +62 -0
  151. OpenMM.libs/include/openmm/cuda/CudaExpressionUtilities.h +46 -0
  152. OpenMM.libs/include/openmm/cuda/CudaFFT3D.h +87 -0
  153. OpenMM.libs/include/openmm/cuda/CudaForceInfo.h +44 -0
  154. OpenMM.libs/include/openmm/cuda/CudaIntegrationUtilities.h +74 -0
  155. OpenMM.libs/include/openmm/cuda/CudaKernel.h +112 -0
  156. OpenMM.libs/include/openmm/cuda/CudaKernelFactory.h +43 -0
  157. OpenMM.libs/include/openmm/cuda/CudaKernels.h +146 -0
  158. OpenMM.libs/include/openmm/cuda/CudaNonbondedUtilities.h +356 -0
  159. OpenMM.libs/include/openmm/cuda/CudaParallelKernels.h +161 -0
  160. OpenMM.libs/include/openmm/cuda/CudaPlatform.h +153 -0
  161. OpenMM.libs/include/openmm/cuda/CudaProgram.h +59 -0
  162. OpenMM.libs/include/openmm/cuda/CudaQueue.h +61 -0
  163. OpenMM.libs/include/openmm/cuda/CudaSort.h +104 -0
  164. OpenMM.libs/include/openmm/internal/ATMForceImpl.h +56 -0
  165. OpenMM.libs/include/openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h +118 -0
  166. OpenMM.libs/include/openmm/internal/AmoebaMultipoleForceImpl.h +105 -0
  167. OpenMM.libs/include/openmm/internal/AmoebaTorsionTorsionForceImpl.h +71 -0
  168. OpenMM.libs/include/openmm/internal/AmoebaVdwForceImpl.h +92 -0
  169. OpenMM.libs/include/openmm/internal/AmoebaWcaDispersionForceImpl.h +89 -0
  170. OpenMM.libs/include/openmm/internal/AndersenThermostatImpl.h +73 -0
  171. OpenMM.libs/include/openmm/internal/AssertionUtilities.h +63 -0
  172. OpenMM.libs/include/openmm/internal/CMAPTorsionForceImpl.h +73 -0
  173. OpenMM.libs/include/openmm/internal/CMMotionRemoverImpl.h +66 -0
  174. OpenMM.libs/include/openmm/internal/CompiledExpressionSet.h +73 -0
  175. OpenMM.libs/include/openmm/internal/ConstantPotentialForceImpl.h +79 -0
  176. OpenMM.libs/include/openmm/internal/ContextImpl.h +314 -0
  177. OpenMM.libs/include/openmm/internal/CustomAngleForceImpl.h +68 -0
  178. OpenMM.libs/include/openmm/internal/CustomBondForceImpl.h +69 -0
  179. OpenMM.libs/include/openmm/internal/CustomCPPForceImpl.h +118 -0
  180. OpenMM.libs/include/openmm/internal/CustomCVForceImpl.h +78 -0
  181. OpenMM.libs/include/openmm/internal/CustomCentroidBondForceImpl.h +95 -0
  182. OpenMM.libs/include/openmm/internal/CustomCompoundBondForceImpl.h +84 -0
  183. OpenMM.libs/include/openmm/internal/CustomExternalForceImpl.h +68 -0
  184. OpenMM.libs/include/openmm/internal/CustomGBForceImpl.h +68 -0
  185. OpenMM.libs/include/openmm/internal/CustomHbondForceImpl.h +93 -0
  186. OpenMM.libs/include/openmm/internal/CustomIntegratorUtilities.h +90 -0
  187. OpenMM.libs/include/openmm/internal/CustomManyParticleForceImpl.h +100 -0
  188. OpenMM.libs/include/openmm/internal/CustomNonbondedForceImpl.h +99 -0
  189. OpenMM.libs/include/openmm/internal/CustomTorsionForceImpl.h +68 -0
  190. OpenMM.libs/include/openmm/internal/CustomVolumeForceImpl.h +65 -0
  191. OpenMM.libs/include/openmm/internal/DPDIntegratorUtilities.h +61 -0
  192. OpenMM.libs/include/openmm/internal/DrudeForceImpl.h +73 -0
  193. OpenMM.libs/include/openmm/internal/DrudeHelpers.h +58 -0
  194. OpenMM.libs/include/openmm/internal/ForceImpl.h +130 -0
  195. OpenMM.libs/include/openmm/internal/GBSAOBCForceImpl.h +67 -0
  196. OpenMM.libs/include/openmm/internal/GayBerneForceImpl.h +72 -0
  197. OpenMM.libs/include/openmm/internal/HarmonicAngleForceImpl.h +70 -0
  198. OpenMM.libs/include/openmm/internal/HarmonicBondForceImpl.h +71 -0
  199. OpenMM.libs/include/openmm/internal/HippoNonbondedForceImpl.h +74 -0
  200. OpenMM.libs/include/openmm/internal/MSVC_erfc.h +89 -0
  201. OpenMM.libs/include/openmm/internal/Messages.h +49 -0
  202. OpenMM.libs/include/openmm/internal/MonteCarloAnisotropicBarostatImpl.h +68 -0
  203. OpenMM.libs/include/openmm/internal/MonteCarloBarostatImpl.h +68 -0
  204. OpenMM.libs/include/openmm/internal/MonteCarloFlexibleBarostatImpl.h +70 -0
  205. OpenMM.libs/include/openmm/internal/MonteCarloMembraneBarostatImpl.h +68 -0
  206. OpenMM.libs/include/openmm/internal/NonbondedForceImpl.h +93 -0
  207. OpenMM.libs/include/openmm/internal/OSRngSeed.h +45 -0
  208. OpenMM.libs/include/openmm/internal/OrientationRestraintForceImpl.h +70 -0
  209. OpenMM.libs/include/openmm/internal/PeriodicTorsionForceImpl.h +70 -0
  210. OpenMM.libs/include/openmm/internal/QTBIntegratorUtilities.h +74 -0
  211. OpenMM.libs/include/openmm/internal/RBTorsionForceImpl.h +70 -0
  212. OpenMM.libs/include/openmm/internal/RGForceImpl.h +69 -0
  213. OpenMM.libs/include/openmm/internal/RMSDForceImpl.h +70 -0
  214. OpenMM.libs/include/openmm/internal/RPMDMonteCarloBarostatImpl.h +75 -0
  215. OpenMM.libs/include/openmm/internal/SplineFitter.h +222 -0
  216. OpenMM.libs/include/openmm/internal/ThreadPool.h +118 -0
  217. OpenMM.libs/include/openmm/internal/VectorExpression.h +97 -0
  218. OpenMM.libs/include/openmm/internal/hardware.h +186 -0
  219. OpenMM.libs/include/openmm/internal/timer.h +57 -0
  220. OpenMM.libs/include/openmm/internal/vectorize.h +43 -0
  221. OpenMM.libs/include/openmm/internal/vectorizeAvx.h +422 -0
  222. OpenMM.libs/include/openmm/internal/vectorizeAvx2.h +105 -0
  223. OpenMM.libs/include/openmm/internal/vectorize_neon.h +470 -0
  224. OpenMM.libs/include/openmm/internal/vectorize_portable.h +459 -0
  225. OpenMM.libs/include/openmm/internal/vectorize_ppc.h +459 -0
  226. OpenMM.libs/include/openmm/internal/vectorize_sse.h +427 -0
  227. OpenMM.libs/include/openmm/internal/windowsExport.h +41 -0
  228. OpenMM.libs/include/openmm/internal/windowsExportAmoeba.h +41 -0
  229. OpenMM.libs/include/openmm/internal/windowsExportDrude.h +41 -0
  230. OpenMM.libs/include/openmm/internal/windowsExportRpmd.h +41 -0
  231. OpenMM.libs/include/openmm/kernels.h +1946 -0
  232. OpenMM.libs/include/openmm/opencl/OpenCLArray.h +255 -0
  233. OpenMM.libs/include/openmm/opencl/OpenCLBondedUtilities.h +45 -0
  234. OpenMM.libs/include/openmm/opencl/OpenCLCompact.h +46 -0
  235. OpenMM.libs/include/openmm/opencl/OpenCLContext.h +723 -0
  236. OpenMM.libs/include/openmm/opencl/OpenCLEvent.h +61 -0
  237. OpenMM.libs/include/openmm/opencl/OpenCLExpressionUtilities.h +46 -0
  238. OpenMM.libs/include/openmm/opencl/OpenCLFFT3D.h +132 -0
  239. OpenMM.libs/include/openmm/opencl/OpenCLForceInfo.h +56 -0
  240. OpenMM.libs/include/openmm/opencl/OpenCLIntegrationUtilities.h +70 -0
  241. OpenMM.libs/include/openmm/opencl/OpenCLKernel.h +108 -0
  242. OpenMM.libs/include/openmm/opencl/OpenCLKernelFactory.h +43 -0
  243. OpenMM.libs/include/openmm/opencl/OpenCLKernels.h +150 -0
  244. OpenMM.libs/include/openmm/opencl/OpenCLNonbondedUtilities.h +352 -0
  245. OpenMM.libs/include/openmm/opencl/OpenCLParallelKernels.h +157 -0
  246. OpenMM.libs/include/openmm/opencl/OpenCLPlatform.h +127 -0
  247. OpenMM.libs/include/openmm/opencl/OpenCLProgram.h +59 -0
  248. OpenMM.libs/include/openmm/opencl/OpenCLQueue.h +56 -0
  249. OpenMM.libs/include/openmm/opencl/OpenCLSort.h +104 -0
  250. OpenMM.libs/include/openmm/opencl/opencl.hpp +10317 -0
  251. OpenMM.libs/include/openmm/reference/ObcParameters.h +359 -0
  252. OpenMM.libs/include/openmm/reference/RealVec.h +46 -0
  253. OpenMM.libs/include/openmm/reference/ReferenceAndersenThermostat.h +75 -0
  254. OpenMM.libs/include/openmm/reference/ReferenceAngleBondIxn.h +105 -0
  255. OpenMM.libs/include/openmm/reference/ReferenceBondForce.h +79 -0
  256. OpenMM.libs/include/openmm/reference/ReferenceBondIxn.h +131 -0
  257. OpenMM.libs/include/openmm/reference/ReferenceBrownianDynamics.h +94 -0
  258. OpenMM.libs/include/openmm/reference/ReferenceCCMAAlgorithm.h +134 -0
  259. OpenMM.libs/include/openmm/reference/ReferenceCMAPTorsionIxn.h +108 -0
  260. OpenMM.libs/include/openmm/reference/ReferenceConstantPotential.h +349 -0
  261. OpenMM.libs/include/openmm/reference/ReferenceConstantPotential14.h +66 -0
  262. OpenMM.libs/include/openmm/reference/ReferenceConstraintAlgorithm.h +68 -0
  263. OpenMM.libs/include/openmm/reference/ReferenceConstraints.h +73 -0
  264. OpenMM.libs/include/openmm/reference/ReferenceCustomAngleIxn.h +104 -0
  265. OpenMM.libs/include/openmm/reference/ReferenceCustomBondIxn.h +105 -0
  266. OpenMM.libs/include/openmm/reference/ReferenceCustomCVForce.h +82 -0
  267. OpenMM.libs/include/openmm/reference/ReferenceCustomCentroidBondIxn.h +145 -0
  268. OpenMM.libs/include/openmm/reference/ReferenceCustomCompoundBondIxn.h +142 -0
  269. OpenMM.libs/include/openmm/reference/ReferenceCustomDynamics.h +148 -0
  270. OpenMM.libs/include/openmm/reference/ReferenceCustomExternalIxn.h +99 -0
  271. OpenMM.libs/include/openmm/reference/ReferenceCustomGBIxn.h +266 -0
  272. OpenMM.libs/include/openmm/reference/ReferenceCustomHbondIxn.h +203 -0
  273. OpenMM.libs/include/openmm/reference/ReferenceCustomManyParticleIxn.h +149 -0
  274. OpenMM.libs/include/openmm/reference/ReferenceCustomNonbondedIxn.h +163 -0
  275. OpenMM.libs/include/openmm/reference/ReferenceCustomTorsionIxn.h +104 -0
  276. OpenMM.libs/include/openmm/reference/ReferenceDPDDynamics.h +104 -0
  277. OpenMM.libs/include/openmm/reference/ReferenceDynamics.h +197 -0
  278. OpenMM.libs/include/openmm/reference/ReferenceForce.h +163 -0
  279. OpenMM.libs/include/openmm/reference/ReferenceGayBerneForce.h +133 -0
  280. OpenMM.libs/include/openmm/reference/ReferenceHarmonicBondIxn.h +88 -0
  281. OpenMM.libs/include/openmm/reference/ReferenceKernelFactory.h +48 -0
  282. OpenMM.libs/include/openmm/reference/ReferenceKernels.h +1949 -0
  283. OpenMM.libs/include/openmm/reference/ReferenceLJCoulomb14.h +86 -0
  284. OpenMM.libs/include/openmm/reference/ReferenceLJCoulombIxn.h +214 -0
  285. OpenMM.libs/include/openmm/reference/ReferenceLangevinMiddleDynamics.h +135 -0
  286. OpenMM.libs/include/openmm/reference/ReferenceLincsAlgorithm.h +156 -0
  287. OpenMM.libs/include/openmm/reference/ReferenceMonteCarloBarostat.h +109 -0
  288. OpenMM.libs/include/openmm/reference/ReferenceNeighborList.h +49 -0
  289. OpenMM.libs/include/openmm/reference/ReferenceNoseHooverChain.h +79 -0
  290. OpenMM.libs/include/openmm/reference/ReferenceNoseHooverDynamics.h +109 -0
  291. OpenMM.libs/include/openmm/reference/ReferenceObc.h +165 -0
  292. OpenMM.libs/include/openmm/reference/ReferenceOrientationRestraintForce.h +61 -0
  293. OpenMM.libs/include/openmm/reference/ReferencePME.h +135 -0
  294. OpenMM.libs/include/openmm/reference/ReferencePairIxn.h +80 -0
  295. OpenMM.libs/include/openmm/reference/ReferencePlatform.h +81 -0
  296. OpenMM.libs/include/openmm/reference/ReferencePointFunctions.h +86 -0
  297. OpenMM.libs/include/openmm/reference/ReferenceProperDihedralBond.h +89 -0
  298. OpenMM.libs/include/openmm/reference/ReferenceQTBDynamics.h +131 -0
  299. OpenMM.libs/include/openmm/reference/ReferenceRGForce.h +54 -0
  300. OpenMM.libs/include/openmm/reference/ReferenceRMSDForce.h +60 -0
  301. OpenMM.libs/include/openmm/reference/ReferenceRbDihedralBond.h +87 -0
  302. OpenMM.libs/include/openmm/reference/ReferenceSETTLEAlgorithm.h +92 -0
  303. OpenMM.libs/include/openmm/reference/ReferenceTabulatedFunction.h +169 -0
  304. OpenMM.libs/include/openmm/reference/ReferenceVariableStochasticDynamics.h +138 -0
  305. OpenMM.libs/include/openmm/reference/ReferenceVariableVerletDynamics.h +101 -0
  306. OpenMM.libs/include/openmm/reference/ReferenceVerletDynamics.h +83 -0
  307. OpenMM.libs/include/openmm/reference/ReferenceVirtualSites.h +56 -0
  308. OpenMM.libs/include/openmm/reference/SimTKOpenMMRealType.h +94 -0
  309. OpenMM.libs/include/openmm/reference/SimTKOpenMMUtilities.h +227 -0
  310. OpenMM.libs/include/openmm/serialization/SerializationNode.h +271 -0
  311. OpenMM.libs/include/openmm/serialization/SerializationProxy.h +112 -0
  312. OpenMM.libs/include/openmm/serialization/XmlSerializer.h +96 -0
  313. OpenMM.libs/include/sfmt/SFMT.h +185 -0
  314. OpenMM.libs/include/swig/OpenMMSwigHeaders.i +3138 -0
  315. OpenMM.libs/include/swig/typemaps.i +627 -0
  316. OpenMM.libs/lib/plugins/OpenMMAmoebaCUDA.dll +0 -0
  317. OpenMM.libs/lib/plugins/OpenMMAmoebaCUDA.lib +0 -0
  318. OpenMM.libs/lib/plugins/OpenMMCUDA.dll +0 -0
  319. OpenMM.libs/lib/plugins/OpenMMCUDA.lib +0 -0
  320. OpenMM.libs/lib/plugins/OpenMMDrudeCUDA.dll +0 -0
  321. OpenMM.libs/lib/plugins/OpenMMDrudeCUDA.lib +0 -0
  322. OpenMM.libs/lib/plugins/OpenMMRPMDCUDA.dll +0 -0
  323. OpenMM.libs/lib/plugins/OpenMMRPMDCUDA.lib +0 -0
  324. openmm_cuda_13-8.4.0b0.dist-info/METADATA +15 -0
  325. openmm_cuda_13-8.4.0b0.dist-info/RECORD +328 -0
  326. openmm_cuda_13-8.4.0b0.dist-info/WHEEL +5 -0
  327. openmm_cuda_13-8.4.0b0.dist-info/dependency_links.txt +1 -0
  328. openmm_cuda_13-8.4.0b0.dist-info/top_level.txt +1 -0
OpenMM.libs/include/AmoebaOpenMMCWrapper.h ADDED
@@ -0,0 +1,250 @@
1
+
2
+ #ifndef AMOEBA_OPENMM_CWRAPPER_H_
3
+ #define AMOEBA_OPENMM_CWRAPPER_H_
4
+
5
+ #ifndef OPENMM_EXPORT_AMOEBA
6
+ #define OPENMM_EXPORT_AMOEBA
7
+ #endif
8
+ /* Global Constants */
9
+
10
+
11
+ /* Type Declarations */
12
+
13
+ typedef struct OpenMM_AmoebaGeneralizedKirkwoodForce_struct OpenMM_AmoebaGeneralizedKirkwoodForce;
14
+ typedef struct OpenMM_AmoebaMultipoleForce_struct OpenMM_AmoebaMultipoleForce;
15
+ typedef struct OpenMM_AmoebaTorsionTorsionForce_struct OpenMM_AmoebaTorsionTorsionForce;
16
+ typedef struct OpenMM_AmoebaVdwForce_struct OpenMM_AmoebaVdwForce;
17
+ typedef struct OpenMM_AmoebaWcaDispersionForce_struct OpenMM_AmoebaWcaDispersionForce;
18
+ typedef struct OpenMM_HippoNonbondedForce_struct OpenMM_HippoNonbondedForce;
19
+
20
+ typedef struct OpenMM_2D_IntArray_struct OpenMM_2D_IntArray;
21
+ typedef struct OpenMM_3D_DoubleArray_struct OpenMM_3D_DoubleArray;
22
+
23
+ #if defined(__cplusplus)
24
+ extern "C" {
25
+ #endif
26
+
27
+ /* OpenMM_3D_DoubleArray */
28
+ OPENMM_EXPORT_AMOEBA OpenMM_3D_DoubleArray* OpenMM_3D_DoubleArray_create(int size1, int size2, int size3);
29
+ OPENMM_EXPORT_AMOEBA void OpenMM_3D_DoubleArray_set(OpenMM_3D_DoubleArray* array, int index1, int index2, OpenMM_DoubleArray* values);
30
+ OPENMM_EXPORT_AMOEBA void OpenMM_3D_DoubleArray_destroy(OpenMM_3D_DoubleArray* array);
31
+
32
+ /* AmoebaGeneralizedKirkwoodForce */
33
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaGeneralizedKirkwoodForce* OpenMM_AmoebaGeneralizedKirkwoodForce_create();
34
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_destroy(OpenMM_AmoebaGeneralizedKirkwoodForce* target);
35
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaGeneralizedKirkwoodForce_getNumParticles(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
36
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaGeneralizedKirkwoodForce_addParticle(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double charge, double radius, double scalingFactor);
37
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaGeneralizedKirkwoodForce_addParticle_1(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double charge, double radius, double scalingFactor, double descreenRadius, double neckFactor);
38
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_getParticleParameters(const OpenMM_AmoebaGeneralizedKirkwoodForce* target, int index, double* charge, double* radius, double* scalingFactor, double* descreenRadius, double* neckFactor);
39
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setParticleParameters(OpenMM_AmoebaGeneralizedKirkwoodForce* target, int index, double charge, double radius, double scalingFactor, double descreenRadius, double neckFactor);
40
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getSolventDielectric(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
41
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setSolventDielectric(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double dielectric);
42
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getSoluteDielectric(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
43
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setSoluteDielectric(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double dielectric);
44
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaGeneralizedKirkwoodForce_getTanhRescaling(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
45
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhRescaling(OpenMM_AmoebaGeneralizedKirkwoodForce* target, OpenMM_Boolean tanhRescale);
46
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_getTanhParameters(const OpenMM_AmoebaGeneralizedKirkwoodForce* target, double* b0, double* b1, double* b2);
47
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhParameters(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double b0, double b1, double b2);
48
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getDescreenOffset(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
49
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setDescreenOffset(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double descreenOffet);
50
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaGeneralizedKirkwoodForce_getIncludeCavityTerm(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
51
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setIncludeCavityTerm(OpenMM_AmoebaGeneralizedKirkwoodForce* target, int includeCavityTerm);
52
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getProbeRadius(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
53
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setProbeRadius(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double probeRadius);
54
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getDielectricOffset(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
55
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setDielectricOffset(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double dielectricOffset);
56
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaGeneralizedKirkwoodForce_getSurfaceAreaFactor(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
57
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_setSurfaceAreaFactor(OpenMM_AmoebaGeneralizedKirkwoodForce* target, double surfaceAreaFactor);
58
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaGeneralizedKirkwoodForce_updateParametersInContext(OpenMM_AmoebaGeneralizedKirkwoodForce* target, OpenMM_Context* context);
59
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaGeneralizedKirkwoodForce_usesPeriodicBoundaryConditions(const OpenMM_AmoebaGeneralizedKirkwoodForce* target);
60
+
61
+ /* AmoebaMultipoleForce */
62
+ typedef enum {
63
+ OpenMM_AmoebaMultipoleForce_NoCutoff = 0, OpenMM_AmoebaMultipoleForce_PME = 1
64
+ } OpenMM_AmoebaMultipoleForce_NonbondedMethod;
65
+ typedef enum {
66
+ OpenMM_AmoebaMultipoleForce_Mutual = 0, OpenMM_AmoebaMultipoleForce_Direct = 1, OpenMM_AmoebaMultipoleForce_Extrapolated = 2
67
+ } OpenMM_AmoebaMultipoleForce_PolarizationType;
68
+ typedef enum {
69
+ OpenMM_AmoebaMultipoleForce_ZThenX = 0, OpenMM_AmoebaMultipoleForce_Bisector = 1, OpenMM_AmoebaMultipoleForce_ZBisect = 2, OpenMM_AmoebaMultipoleForce_ThreeFold = 3, OpenMM_AmoebaMultipoleForce_ZOnly = 4, OpenMM_AmoebaMultipoleForce_NoAxisType = 5, OpenMM_AmoebaMultipoleForce_LastAxisTypeIndex = 6
70
+ } OpenMM_AmoebaMultipoleForce_MultipoleAxisTypes;
71
+ typedef enum {
72
+ OpenMM_AmoebaMultipoleForce_Covalent12 = 0, OpenMM_AmoebaMultipoleForce_Covalent13 = 1, OpenMM_AmoebaMultipoleForce_Covalent14 = 2, OpenMM_AmoebaMultipoleForce_Covalent15 = 3, OpenMM_AmoebaMultipoleForce_PolarizationCovalent11 = 4, OpenMM_AmoebaMultipoleForce_PolarizationCovalent12 = 5, OpenMM_AmoebaMultipoleForce_PolarizationCovalent13 = 6, OpenMM_AmoebaMultipoleForce_PolarizationCovalent14 = 7, OpenMM_AmoebaMultipoleForce_CovalentEnd = 8
73
+ } OpenMM_AmoebaMultipoleForce_CovalentType;
74
+
75
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaMultipoleForce* OpenMM_AmoebaMultipoleForce_create();
76
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_destroy(OpenMM_AmoebaMultipoleForce* target);
77
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaMultipoleForce_getNumMultipoles(const OpenMM_AmoebaMultipoleForce* target);
78
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaMultipoleForce_NonbondedMethod OpenMM_AmoebaMultipoleForce_getNonbondedMethod(const OpenMM_AmoebaMultipoleForce* target);
79
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setNonbondedMethod(OpenMM_AmoebaMultipoleForce* target, OpenMM_AmoebaMultipoleForce_NonbondedMethod method);
80
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaMultipoleForce_PolarizationType OpenMM_AmoebaMultipoleForce_getPolarizationType(const OpenMM_AmoebaMultipoleForce* target);
81
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setPolarizationType(OpenMM_AmoebaMultipoleForce* target, OpenMM_AmoebaMultipoleForce_PolarizationType type);
82
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaMultipoleForce_getCutoffDistance(const OpenMM_AmoebaMultipoleForce* target);
83
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setCutoffDistance(OpenMM_AmoebaMultipoleForce* target, double distance);
84
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getPMEParameters(const OpenMM_AmoebaMultipoleForce* target, double* alpha, int* nx, int* ny, int* nz);
85
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setPMEParameters(OpenMM_AmoebaMultipoleForce* target, double alpha, int nx, int ny, int nz);
86
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaMultipoleForce_getAEwald(const OpenMM_AmoebaMultipoleForce* target);
87
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setAEwald(OpenMM_AmoebaMultipoleForce* target, double aewald);
88
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaMultipoleForce_getPmeBSplineOrder(const OpenMM_AmoebaMultipoleForce* target);
89
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getPmeGridDimensions(const OpenMM_AmoebaMultipoleForce* target, OpenMM_IntArray* gridDimension);
90
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setPmeGridDimensions(OpenMM_AmoebaMultipoleForce* target, const OpenMM_IntArray* gridDimension);
91
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getPMEParametersInContext(const OpenMM_AmoebaMultipoleForce* target, const OpenMM_Context* context, double* alpha, int* nx, int* ny, int* nz);
92
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaMultipoleForce_addMultipole(OpenMM_AmoebaMultipoleForce* target, double charge, const OpenMM_DoubleArray* molecularDipole, const OpenMM_DoubleArray* molecularQuadrupole, int axisType, int multipoleAtomZ, int multipoleAtomX, int multipoleAtomY, double thole, double dampingFactor, double polarity);
93
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getMultipoleParameters(const OpenMM_AmoebaMultipoleForce* target, int index, double* charge, OpenMM_DoubleArray* molecularDipole, OpenMM_DoubleArray* molecularQuadrupole, int* axisType, int* multipoleAtomZ, int* multipoleAtomX, int* multipoleAtomY, double* thole, double* dampingFactor, double* polarity);
94
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setMultipoleParameters(OpenMM_AmoebaMultipoleForce* target, int index, double charge, const OpenMM_DoubleArray* molecularDipole, const OpenMM_DoubleArray* molecularQuadrupole, int axisType, int multipoleAtomZ, int multipoleAtomX, int multipoleAtomY, double thole, double dampingFactor, double polarity);
95
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setCovalentMap(OpenMM_AmoebaMultipoleForce* target, int index, OpenMM_AmoebaMultipoleForce_CovalentType typeId, const OpenMM_IntArray* covalentAtoms);
96
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getCovalentMap(const OpenMM_AmoebaMultipoleForce* target, int index, OpenMM_AmoebaMultipoleForce_CovalentType typeId, OpenMM_IntArray* covalentAtoms);
97
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getCovalentMaps(const OpenMM_AmoebaMultipoleForce* target, int index, OpenMM_2D_IntArray* covalentLists);
98
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaMultipoleForce_getMutualInducedMaxIterations(const OpenMM_AmoebaMultipoleForce* target);
99
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setMutualInducedMaxIterations(OpenMM_AmoebaMultipoleForce* target, int inputMutualInducedMaxIterations);
100
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaMultipoleForce_getMutualInducedTargetEpsilon(const OpenMM_AmoebaMultipoleForce* target);
101
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setMutualInducedTargetEpsilon(OpenMM_AmoebaMultipoleForce* target, double inputMutualInducedTargetEpsilon);
102
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setExtrapolationCoefficients(OpenMM_AmoebaMultipoleForce* target, const OpenMM_DoubleArray* coefficients);
103
+ extern OPENMM_EXPORT_AMOEBA const OpenMM_DoubleArray* OpenMM_AmoebaMultipoleForce_getExtrapolationCoefficients(const OpenMM_AmoebaMultipoleForce* target);
104
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaMultipoleForce_getEwaldErrorTolerance(const OpenMM_AmoebaMultipoleForce* target);
105
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_setEwaldErrorTolerance(OpenMM_AmoebaMultipoleForce* target, double tol);
106
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getLabFramePermanentDipoles(OpenMM_AmoebaMultipoleForce* target, OpenMM_Context* context, OpenMM_Vec3Array* dipoles);
107
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getInducedDipoles(OpenMM_AmoebaMultipoleForce* target, OpenMM_Context* context, OpenMM_Vec3Array* dipoles);
108
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getTotalDipoles(OpenMM_AmoebaMultipoleForce* target, OpenMM_Context* context, OpenMM_Vec3Array* dipoles);
109
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getElectrostaticPotential(OpenMM_AmoebaMultipoleForce* target, const OpenMM_Vec3Array* inputGrid, OpenMM_Context* context, OpenMM_DoubleArray* outputElectrostaticPotential);
110
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_getSystemMultipoleMoments(OpenMM_AmoebaMultipoleForce* target, OpenMM_Context* context, OpenMM_DoubleArray* outputMultipoleMoments);
111
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaMultipoleForce_updateParametersInContext(OpenMM_AmoebaMultipoleForce* target, OpenMM_Context* context);
112
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaMultipoleForce_usesPeriodicBoundaryConditions(const OpenMM_AmoebaMultipoleForce* target);
113
+
114
+ /* AmoebaTorsionTorsionForce */
115
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaTorsionTorsionForce* OpenMM_AmoebaTorsionTorsionForce_create();
116
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaTorsionTorsionForce_destroy(OpenMM_AmoebaTorsionTorsionForce* target);
117
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaTorsionTorsionForce_getNumTorsionTorsions(const OpenMM_AmoebaTorsionTorsionForce* target);
118
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaTorsionTorsionForce_getNumTorsionTorsionGrids(const OpenMM_AmoebaTorsionTorsionForce* target);
119
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaTorsionTorsionForce_addTorsionTorsion(OpenMM_AmoebaTorsionTorsionForce* target, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex);
120
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaTorsionTorsionForce_getTorsionTorsionParameters(const OpenMM_AmoebaTorsionTorsionForce* target, int index, int* particle1, int* particle2, int* particle3, int* particle4, int* particle5, int* chiralCheckAtomIndex, int* gridIndex);
121
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaTorsionTorsionForce_setTorsionTorsionParameters(OpenMM_AmoebaTorsionTorsionForce* target, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex);
122
+ extern OPENMM_EXPORT_AMOEBA const OpenMM_3D_DoubleArray* OpenMM_AmoebaTorsionTorsionForce_getTorsionTorsionGrid(const OpenMM_AmoebaTorsionTorsionForce* target, int index);
123
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaTorsionTorsionForce_setTorsionTorsionGrid(OpenMM_AmoebaTorsionTorsionForce* target, int index, const OpenMM_3D_DoubleArray* grid);
124
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaTorsionTorsionForce_setUsesPeriodicBoundaryConditions(OpenMM_AmoebaTorsionTorsionForce* target, OpenMM_Boolean periodic);
125
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaTorsionTorsionForce_usesPeriodicBoundaryConditions(const OpenMM_AmoebaTorsionTorsionForce* target);
126
+
127
+ /* AmoebaVdwForce */
128
+ typedef enum {
129
+ OpenMM_AmoebaVdwForce_NoCutoff = 0, OpenMM_AmoebaVdwForce_CutoffPeriodic = 1
130
+ } OpenMM_AmoebaVdwForce_NonbondedMethod;
131
+ typedef enum {
132
+ OpenMM_AmoebaVdwForce_Buffered147 = 0, OpenMM_AmoebaVdwForce_LennardJones = 1
133
+ } OpenMM_AmoebaVdwForce_PotentialFunction;
134
+ typedef enum {
135
+ OpenMM_AmoebaVdwForce_None = 0, OpenMM_AmoebaVdwForce_Decouple = 1, OpenMM_AmoebaVdwForce_Annihilate = 2
136
+ } OpenMM_AmoebaVdwForce_AlchemicalMethod;
137
+
138
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaVdwForce* OpenMM_AmoebaVdwForce_create();
139
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_destroy(OpenMM_AmoebaVdwForce* target);
140
+ extern OPENMM_EXPORT_AMOEBA const char* OpenMM_AmoebaVdwForce_Lambda();
141
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_getNumParticles(const OpenMM_AmoebaVdwForce* target);
142
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_getNumParticleTypes(const OpenMM_AmoebaVdwForce* target);
143
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_getNumTypePairs(const OpenMM_AmoebaVdwForce* target);
144
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setParticleParameters(OpenMM_AmoebaVdwForce* target, int particleIndex, int parentIndex, double sigma, double epsilon, double reductionFactor, OpenMM_Boolean isAlchemical, int typeIndex, double scaleFactor);
145
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_getParticleParameters(const OpenMM_AmoebaVdwForce* target, int particleIndex, int* parentIndex, double* sigma, double* epsilon, double* reductionFactor, OpenMM_Boolean* isAlchemical, int* typeIndex, double* scaleFactor);
146
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_addParticle(OpenMM_AmoebaVdwForce* target, int parentIndex, double sigma, double epsilon, double reductionFactor, OpenMM_Boolean isAlchemical, double scaleFactor);
147
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_addParticle_1(OpenMM_AmoebaVdwForce* target, int parentIndex, int typeIndex, double reductionFactor, OpenMM_Boolean isAlchemical, double scaleFactor);
148
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_addParticleType(OpenMM_AmoebaVdwForce* target, double sigma, double epsilon);
149
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_getParticleTypeParameters(const OpenMM_AmoebaVdwForce* target, int typeIndex, double* sigma, double* epsilon);
150
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setParticleTypeParameters(OpenMM_AmoebaVdwForce* target, int typeIndex, double sigma, double epsilon);
151
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_addTypePair(OpenMM_AmoebaVdwForce* target, int type1, int type2, double sigma, double epsilon);
152
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_getTypePairParameters(const OpenMM_AmoebaVdwForce* target, int pairIndex, int* type1, int* type2, double* sigma, double* epsilon);
153
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setTypePairParameters(OpenMM_AmoebaVdwForce* target, int pairIndex, int type1, int type2, double sigma, double epsilon);
154
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setSigmaCombiningRule(OpenMM_AmoebaVdwForce* target, const char* sigmaCombiningRule);
155
+ extern OPENMM_EXPORT_AMOEBA const char* OpenMM_AmoebaVdwForce_getSigmaCombiningRule(const OpenMM_AmoebaVdwForce* target);
156
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setEpsilonCombiningRule(OpenMM_AmoebaVdwForce* target, const char* epsilonCombiningRule);
157
+ extern OPENMM_EXPORT_AMOEBA const char* OpenMM_AmoebaVdwForce_getEpsilonCombiningRule(const OpenMM_AmoebaVdwForce* target);
158
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaVdwForce_getUseDispersionCorrection(const OpenMM_AmoebaVdwForce* target);
159
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setUseDispersionCorrection(OpenMM_AmoebaVdwForce* target, OpenMM_Boolean useCorrection);
160
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaVdwForce_getUseParticleTypes(const OpenMM_AmoebaVdwForce* target);
161
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setParticleExclusions(OpenMM_AmoebaVdwForce* target, int particleIndex, const OpenMM_IntArray* exclusions);
162
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_getParticleExclusions(const OpenMM_AmoebaVdwForce* target, int particleIndex, OpenMM_IntArray* exclusions);
163
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaVdwForce_getCutoffDistance(const OpenMM_AmoebaVdwForce* target);
164
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setCutoffDistance(OpenMM_AmoebaVdwForce* target, double distance);
165
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setCutoff(OpenMM_AmoebaVdwForce* target, double cutoff);
166
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaVdwForce_getCutoff(const OpenMM_AmoebaVdwForce* target);
167
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaVdwForce_NonbondedMethod OpenMM_AmoebaVdwForce_getNonbondedMethod(const OpenMM_AmoebaVdwForce* target);
168
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setNonbondedMethod(OpenMM_AmoebaVdwForce* target, OpenMM_AmoebaVdwForce_NonbondedMethod method);
169
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaVdwForce_PotentialFunction OpenMM_AmoebaVdwForce_getPotentialFunction(const OpenMM_AmoebaVdwForce* target);
170
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setPotentialFunction(OpenMM_AmoebaVdwForce* target, OpenMM_AmoebaVdwForce_PotentialFunction potential);
171
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setSoftcorePower(OpenMM_AmoebaVdwForce* target, int n);
172
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaVdwForce_getSoftcorePower(const OpenMM_AmoebaVdwForce* target);
173
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setSoftcoreAlpha(OpenMM_AmoebaVdwForce* target, double alpha);
174
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaVdwForce_getSoftcoreAlpha(const OpenMM_AmoebaVdwForce* target);
175
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaVdwForce_AlchemicalMethod OpenMM_AmoebaVdwForce_getAlchemicalMethod(const OpenMM_AmoebaVdwForce* target);
176
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_setAlchemicalMethod(OpenMM_AmoebaVdwForce* target, OpenMM_AmoebaVdwForce_AlchemicalMethod method);
177
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaVdwForce_updateParametersInContext(OpenMM_AmoebaVdwForce* target, OpenMM_Context* context);
178
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaVdwForce_usesPeriodicBoundaryConditions(const OpenMM_AmoebaVdwForce* target);
179
+
180
+ /* AmoebaWcaDispersionForce */
181
+ extern OPENMM_EXPORT_AMOEBA OpenMM_AmoebaWcaDispersionForce* OpenMM_AmoebaWcaDispersionForce_create();
182
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_destroy(OpenMM_AmoebaWcaDispersionForce* target);
183
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaWcaDispersionForce_getNumParticles(const OpenMM_AmoebaWcaDispersionForce* target);
184
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setParticleParameters(OpenMM_AmoebaWcaDispersionForce* target, int particleIndex, double radius, double epsilon);
185
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_getParticleParameters(const OpenMM_AmoebaWcaDispersionForce* target, int particleIndex, double* radius, double* epsilon);
186
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_AmoebaWcaDispersionForce_addParticle(OpenMM_AmoebaWcaDispersionForce* target, double radius, double epsilon);
187
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_updateParametersInContext(OpenMM_AmoebaWcaDispersionForce* target, OpenMM_Context* context);
188
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getEpso(const OpenMM_AmoebaWcaDispersionForce* target);
189
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getEpsh(const OpenMM_AmoebaWcaDispersionForce* target);
190
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getRmino(const OpenMM_AmoebaWcaDispersionForce* target);
191
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getRminh(const OpenMM_AmoebaWcaDispersionForce* target);
192
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getAwater(const OpenMM_AmoebaWcaDispersionForce* target);
193
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getShctd(const OpenMM_AmoebaWcaDispersionForce* target);
194
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getDispoff(const OpenMM_AmoebaWcaDispersionForce* target);
195
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_AmoebaWcaDispersionForce_getSlevy(const OpenMM_AmoebaWcaDispersionForce* target);
196
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setEpso(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
197
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setEpsh(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
198
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setRmino(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
199
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setRminh(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
200
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setAwater(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
201
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setShctd(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
202
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setDispoff(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
203
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_AmoebaWcaDispersionForce_setSlevy(OpenMM_AmoebaWcaDispersionForce* target, double inputValue);
204
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_AmoebaWcaDispersionForce_usesPeriodicBoundaryConditions(const OpenMM_AmoebaWcaDispersionForce* target);
205
+
206
+ /* HippoNonbondedForce */
207
+ typedef enum {
208
+ OpenMM_HippoNonbondedForce_NoCutoff = 0, OpenMM_HippoNonbondedForce_PME = 1
209
+ } OpenMM_HippoNonbondedForce_NonbondedMethod;
210
+ typedef enum {
211
+ OpenMM_HippoNonbondedForce_ZThenX = 0, OpenMM_HippoNonbondedForce_Bisector = 1, OpenMM_HippoNonbondedForce_ZBisect = 2, OpenMM_HippoNonbondedForce_ThreeFold = 3, OpenMM_HippoNonbondedForce_ZOnly = 4, OpenMM_HippoNonbondedForce_NoAxisType = 5
212
+ } OpenMM_HippoNonbondedForce_ParticleAxisTypes;
213
+
214
+ extern OPENMM_EXPORT_AMOEBA OpenMM_HippoNonbondedForce* OpenMM_HippoNonbondedForce_create();
215
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_destroy(OpenMM_HippoNonbondedForce* target);
216
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_HippoNonbondedForce_getNumParticles(const OpenMM_HippoNonbondedForce* target);
217
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_HippoNonbondedForce_getNumExceptions(const OpenMM_HippoNonbondedForce* target);
218
+ extern OPENMM_EXPORT_AMOEBA OpenMM_HippoNonbondedForce_NonbondedMethod OpenMM_HippoNonbondedForce_getNonbondedMethod(const OpenMM_HippoNonbondedForce* target);
219
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setNonbondedMethod(OpenMM_HippoNonbondedForce* target, OpenMM_HippoNonbondedForce_NonbondedMethod method);
220
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_HippoNonbondedForce_getCutoffDistance(const OpenMM_HippoNonbondedForce* target);
221
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setCutoffDistance(OpenMM_HippoNonbondedForce* target, double distance);
222
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_HippoNonbondedForce_getSwitchingDistance(const OpenMM_HippoNonbondedForce* target);
223
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setSwitchingDistance(OpenMM_HippoNonbondedForce* target, double distance);
224
+ extern OPENMM_EXPORT_AMOEBA const OpenMM_DoubleArray* OpenMM_HippoNonbondedForce_getExtrapolationCoefficients(const OpenMM_HippoNonbondedForce* target);
225
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setExtrapolationCoefficients(OpenMM_HippoNonbondedForce* target, const OpenMM_DoubleArray* coefficients);
226
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getPMEParameters(const OpenMM_HippoNonbondedForce* target, double* alpha, int* nx, int* ny, int* nz);
227
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getDPMEParameters(const OpenMM_HippoNonbondedForce* target, double* alpha, int* nx, int* ny, int* nz);
228
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setPMEParameters(OpenMM_HippoNonbondedForce* target, double alpha, int nx, int ny, int nz);
229
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setDPMEParameters(OpenMM_HippoNonbondedForce* target, double alpha, int nx, int ny, int nz);
230
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getPMEParametersInContext(const OpenMM_HippoNonbondedForce* target, const OpenMM_Context* context, double* alpha, int* nx, int* ny, int* nz);
231
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getDPMEParametersInContext(const OpenMM_HippoNonbondedForce* target, const OpenMM_Context* context, double* alpha, int* nx, int* ny, int* nz);
232
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_HippoNonbondedForce_addParticle(OpenMM_HippoNonbondedForce* target, double charge, const OpenMM_DoubleArray* dipole, const OpenMM_DoubleArray* quadrupole, double coreCharge, double alpha, double epsilon, double damping, double c6, double pauliK, double pauliQ, double pauliAlpha, double polarizability, int axisType, int multipoleAtomZ, int multipoleAtomX, int multipoleAtomY);
233
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getParticleParameters(const OpenMM_HippoNonbondedForce* target, int index, double* charge, OpenMM_DoubleArray* dipole, OpenMM_DoubleArray* quadrupole, double* coreCharge, double* alpha, double* epsilon, double* damping, double* c6, double* pauliK, double* pauliQ, double* pauliAlpha, double* polarizability, int* axisType, int* multipoleAtomZ, int* multipoleAtomX, int* multipoleAtomY);
234
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setParticleParameters(OpenMM_HippoNonbondedForce* target, int index, double charge, const OpenMM_DoubleArray* dipole, const OpenMM_DoubleArray* quadrupole, double coreCharge, double alpha, double epsilon, double damping, double c6, double pauliK, double pauliQ, double pauliAlpha, double polarizability, int axisType, int multipoleAtomZ, int multipoleAtomX, int multipoleAtomY);
235
+ extern OPENMM_EXPORT_AMOEBA int OpenMM_HippoNonbondedForce_addException(OpenMM_HippoNonbondedForce* target, int particle1, int particle2, double multipoleMultipoleScale, double dipoleMultipoleScale, double dipoleDipoleScale, double dispersionScale, double repulsionScale, double chargeTransferScale, OpenMM_Boolean replace);
236
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getExceptionParameters(const OpenMM_HippoNonbondedForce* target, int index, int* particle1, int* particle2, double* multipoleMultipoleScale, double* dipoleMultipoleScale, double* dipoleDipoleScale, double* dispersionScale, double* repulsionScale, double* chargeTransferScale);
237
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setExceptionParameters(OpenMM_HippoNonbondedForce* target, int index, int particle1, int particle2, double multipoleMultipoleScale, double dipoleMultipoleScale, double dipoleDipoleScale, double dispersionScale, double repulsionScale, double chargeTransferScale);
238
+ extern OPENMM_EXPORT_AMOEBA double OpenMM_HippoNonbondedForce_getEwaldErrorTolerance(const OpenMM_HippoNonbondedForce* target);
239
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_setEwaldErrorTolerance(OpenMM_HippoNonbondedForce* target, double tol);
240
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getLabFramePermanentDipoles(OpenMM_HippoNonbondedForce* target, OpenMM_Context* context, OpenMM_Vec3Array* dipoles);
241
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_getInducedDipoles(OpenMM_HippoNonbondedForce* target, OpenMM_Context* context, OpenMM_Vec3Array* dipoles);
242
+ extern OPENMM_EXPORT_AMOEBA void OpenMM_HippoNonbondedForce_updateParametersInContext(OpenMM_HippoNonbondedForce* target, OpenMM_Context* context);
243
+ extern OPENMM_EXPORT_AMOEBA OpenMM_Boolean OpenMM_HippoNonbondedForce_usesPeriodicBoundaryConditions(const OpenMM_HippoNonbondedForce* target);
244
+
245
+
246
+ #if defined(__cplusplus)
247
+ }
248
+ #endif
249
+
250
+ #endif /*AMOEBA_OPENMM_CWRAPPER_H_*/