/* -------------------------------------------------------------------------- * * OpenMMAmoeba * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2008-2016 Stanford University and the Authors. * * Authors: Mark Friedrichs * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ /** * This tests the CUDA implementation of CudaAmoebaTorsionTorsionForce. */ #include "openmm/internal/AssertionUtilities.h" #include "openmm/Context.h" #include "OpenMMAmoeba.h" #include "openmm/System.h" #include "openmm/AmoebaTorsionTorsionForce.h" #include "openmm/LangevinIntegrator.h" #include #include using namespace OpenMM; extern "C" void registerAmoebaCudaKernelFactories(); const double TOL = 1e-4; TorsionTorsionGrid& getTorsionGrid(int gridIndex) { static double grid[4][625][6] = { { { -180.0000, -180.0000, 0.000000000E+00, 0.552257112E-05, 0.000000000E+00, -0.126199335E-02 }, { -165.0000, -180.0000, -0.159180000E+00, -0.166906548E-01, -0.179394657E-01, -0.106268484E-02 }, { -150.0000, -180.0000, -0.469240000E+00, -0.270909033E-01, -0.293045871E-01, -0.348184728E-03 }, { -135.0000, -180.0000, -0.948870000E+00, -0.328837318E-01, -0.287196052E-01, 0.299395850E-03 }, { -120.0000, -180.0000, -0.141919000E+01, -0.313641693E-01, -0.228156086E-01, 0.448397027E-03 }, { -105.0000, -180.0000, -0.189608000E+01, -0.311015908E-01, -0.174245535E-01, 0.166026389E-03 }, { -90.0000, -180.0000, -0.235024000E+01, -0.304394676E-01, -0.173433944E-01, -0.180597422E-04 }, { -75.0000, -180.0000, -0.281648000E+01, -0.312205390E-01, -0.172186852E-01, -0.526137649E-04 }, { -60.0000, -180.0000, -0.317758000E+01, -0.101463764E-01, -0.161063106E-01, 0.475931576E-03 }, { -45.0000, -180.0000, -0.291092000E+01, 0.529180444E-01, -0.460494424E-02, 0.671635664E-03 }, { -30.0000, -180.0000, -0.184916000E+01, 0.641581986E-01, 0.604688652E-02, 0.126816519E-02 }, { -15.0000, -180.0000, -0.618680000E+00, 0.148897161E+00, 0.240060782E-01, -0.220919394E-04 }, { 0.0000, -180.0000, 0.144957000E+01, -0.843083945E-06, -0.138777878E-16, -0.238917474E-02 }, { 15.0000, -180.0000, -0.618680000E+00, -0.148893789E+00, -0.240062071E-01, -0.236661683E-04 }, { 30.0000, -180.0000, -0.184916000E+01, -0.641700018E-01, -0.605043409E-02, 0.127375259E-02 }, { 45.0000, -180.0000, -0.291092000E+01, -0.528742041E-01, 0.460494424E-02, 0.650886067E-03 }, { 60.0000, -180.0000, -0.317758000E+01, 0.998281807E-02, 0.161063106E-01, 0.554052075E-03 }, { 75.0000, -180.0000, -0.281793000E+01, 0.315409318E-01, 0.182254525E-01, -0.142992706E-03 }, { 90.0000, -180.0000, -0.234954000E+01, 0.294614547E-01, 0.157303403E-01, -0.572753043E-04 }, { 105.0000, -180.0000, -0.191578000E+01, 0.310432493E-01, 0.179437362E-01, 0.315750647E-03 }, { 120.0000, -180.0000, -0.141919000E+01, 0.324355481E-01, 0.237264021E-01, 0.393485071E-03 }, { 135.0000, -180.0000, -0.948870000E+00, 0.325965581E-01, 0.287196052E-01, 0.265482885E-03 }, { 150.0000, -180.0000, -0.469240000E+00, 0.271682193E-01, 0.293080068E-01, -0.339095672E-03 }, { 165.0000, -180.0000, -0.159180000E+00, 0.166685645E-01, 0.179394658E-01, -0.106512808E-02 }, { 180.0000, -180.0000, 0.000000000E+00, 0.552257112E-05, 0.000000000E+00, -0.126199335E-02 }, { -180.0000, -165.0000, -0.304300000E-01, -0.179832760E-01, -0.437672944E-02, -0.107152527E-02 }, { -165.0000, -165.0000, -0.402820000E+00, -0.291497190E-01, -0.143205279E-01, -0.393186107E-03 }, { -150.0000, -165.0000, -0.842880000E+00, -0.279078479E-01, -0.158206253E-01, 0.355490531E-03 }, { -135.0000, -165.0000, -0.122723000E+01, -0.241008893E-01, -0.503796008E-02, 0.827737542E-03 }, { -120.0000, -165.0000, -0.158634000E+01, -0.243805950E-01, 0.440318053E-02, 0.378320458E-03 }, { -105.0000, -165.0000, -0.198317000E+01, -0.295647308E-01, 0.662367233E-02, -0.869289336E-05 }, { -90.0000, -165.0000, -0.246682000E+01, -0.334564819E-01, 0.476335381E-02, -0.271514228E-03 }, { -75.0000, -165.0000, -0.296238000E+01, -0.324513417E-01, 0.437966491E-03, -0.142391360E-03 }, { -60.0000, -165.0000, -0.327921000E+01, 0.783848567E-03, 0.460311419E-02, 0.809031745E-03 }, { -45.0000, -165.0000, -0.285897000E+01, 0.499979474E-01, 0.131415370E-01, -0.553021522E-03 }, { -30.0000, -165.0000, -0.166034000E+01, 0.122998362E+00, 0.220506944E-01, 0.489257038E-02 }, { -15.0000, -165.0000, 0.286540000E+00, 0.871106053E-01, 0.899820396E-01, -0.364915945E-02 }, { 0.0000, -165.0000, 0.475830000E+00, -0.442067830E-01, -0.467861405E-01, -0.406329954E-02 }, { 15.0000, -165.0000, -0.593280000E+00, -0.862474733E-01, 0.100423868E-01, 0.391442707E-02 }, { 30.0000, -165.0000, -0.185441000E+01, -0.768513239E-01, 0.742519094E-02, -0.752142438E-03 }, { 45.0000, -165.0000, -0.272832000E+01, -0.333552312E-01, 0.208517588E-01, 0.125601709E-02 }, { 60.0000, -165.0000, -0.282977000E+01, 0.152002488E-01, 0.300658719E-01, 0.256210283E-03 }, { 75.0000, -165.0000, -0.243750000E+01, 0.307182359E-01, 0.328596241E-01, 0.120714835E-03 }, { 90.0000, -165.0000, -0.197978000E+01, 0.319248075E-01, 0.351973987E-01, 0.287235735E-03 }, { 105.0000, -165.0000, -0.147132000E+01, 0.348185340E-01, 0.402120635E-01, 0.200830109E-03 }, { 120.0000, -165.0000, -0.949890000E+00, 0.347790566E-01, 0.401866996E-01, -0.926959877E-04 }, { 135.0000, -165.0000, -0.441660000E+00, 0.319972398E-01, 0.371976189E-01, -0.432935069E-03 }, { 150.0000, -165.0000, -0.405500000E-01, 0.190999843E-01, 0.274261100E-01, -0.727681662E-03 }, { 165.0000, -165.0000, 0.101460000E+00, 0.226822911E-03, 0.147776092E-01, -0.114034024E-02 }, { 180.0000, -165.0000, -0.304300000E-01, -0.179832760E-01, -0.437672944E-02, -0.107152527E-02 }, { -180.0000, -150.0000, -0.548700000E-01, -0.290709431E-01, 0.653291777E-02, -0.267198730E-03 }, { -165.0000, -150.0000, -0.496390000E+00, -0.275168201E-01, 0.777957722E-02, 0.470196210E-03 }, { -150.0000, -150.0000, -0.834180000E+00, -0.167237766E-01, 0.195990881E-01, 0.999647962E-03 }, { -135.0000, -150.0000, -0.102443000E+01, -0.111960737E-01, 0.337594456E-01, 0.727185609E-03 }, { -120.0000, -150.0000, -0.124614000E+01, -0.208839287E-01, 0.398128865E-01, 0.134369277E-03 }, { -105.0000, -150.0000, -0.165671000E+01, -0.317242116E-01, 0.388038642E-01, -0.255778987E-03 }, { -90.0000, -150.0000, -0.217397000E+01, -0.377852248E-01, 0.335439792E-01, -0.365034793E-03 }, { -75.0000, -150.0000, -0.273078000E+01, -0.319488892E-01, 0.326068193E-01, 0.476509175E-03 }, { -60.0000, -150.0000, -0.295919000E+01, 0.853678149E-02, 0.413718538E-01, 0.245730146E-04 }, { -45.0000, -150.0000, -0.236553000E+01, 0.708517632E-01, 0.611167963E-01, 0.512719418E-02 }, { -30.0000, -150.0000, -0.655940000E+00, 0.168706166E+00, 0.144394336E+00, 0.711467234E-04 }, { -15.0000, -150.0000, 0.160921000E+01, 0.492715741E-01, 0.616437634E-01, -0.530638766E-02 }, { 0.0000, -150.0000, 0.681970000E+00, -0.982104620E-01, 0.336245620E-01, -0.999550874E-03 }, { 15.0000, -150.0000, -0.475030000E+00, -0.732777261E-01, 0.125666598E-01, -0.510829560E-03 }, { 30.0000, -150.0000, -0.160792000E+01, -0.666566337E-01, 0.245976703E-01, 0.123749078E-02 }, { 45.0000, -150.0000, -0.228172000E+01, -0.214337391E-01, 0.378280205E-01, 0.613138578E-03 }, { 60.0000, -150.0000, -0.227657000E+01, 0.186615902E-01, 0.438322019E-01, 0.156861223E-03 }, { 75.0000, -150.0000, -0.184368000E+01, 0.343953783E-01, 0.451860511E-01, 0.231022666E-03 }, { 90.0000, -150.0000, -0.132072000E+01, 0.349268966E-01, 0.492440650E-01, 0.142073802E-05 }, { 105.0000, -150.0000, -0.796930000E+00, 0.352470353E-01, 0.449780099E-01, -0.278313874E-03 }, { 120.0000, -150.0000, -0.275020000E+00, 0.332249621E-01, 0.443607996E-01, 0.135181670E-03 }, { 135.0000, -150.0000, 0.157920000E+00, 0.228231163E-01, 0.438479190E-01, -0.488430981E-03 }, { 150.0000, -150.0000, 0.373940000E+00, 0.527457278E-02, 0.296235534E-01, -0.112890699E-02 }, { 165.0000, -150.0000, 0.300070000E+00, -0.154914074E-01, 0.148000975E-01, -0.805505350E-03 }, { 180.0000, -150.0000, -0.548700000E-01, -0.290709431E-01, 0.653291777E-02, -0.267198730E-03 }, { -180.0000, -135.0000, 0.221370000E+00, -0.262012513E-01, 0.286050584E-01, 0.496725113E-03 }, { -165.0000, -135.0000, -0.115070000E+00, -0.166359174E-01, 0.407522190E-01, 0.101516158E-02 }, { -150.0000, -135.0000, -0.250690000E+00, -0.166707891E-02, 0.558622727E-01, 0.894071424E-03 }, { -135.0000, -135.0000, -0.251200000E+00, -0.392176690E-02, 0.652061779E-01, 0.299344496E-03 }, { -120.0000, -135.0000, -0.453720000E+00, -0.232518535E-01, 0.628692734E-01, -0.690049264E-03 }, { -105.0000, -135.0000, -0.914940000E+00, -0.358188192E-01, 0.518068708E-01, -0.219008843E-03 }, { -90.0000, -135.0000, -0.148283000E+01, -0.392948697E-01, 0.578587294E-01, 0.563975838E-03 }, { -75.0000, -135.0000, -0.197985000E+01, -0.199837020E-01, 0.656407564E-01, 0.729882601E-03 }, { -60.0000, -135.0000, -0.199291000E+01, 0.172136775E-01, 0.871694706E-01, 0.237864199E-02 }, { -45.0000, -135.0000, -0.873170000E+00, 0.172464992E+00, 0.139551278E+00, 0.453765369E-02 }, { -30.0000, -135.0000, 0.215102000E+01, 0.121712355E+00, 0.162643961E+00, -0.543435860E-02 }, { -15.0000, -135.0000, 0.208125000E+01, -0.684304125E-01, 0.223849069E-01, -0.623349346E-02 }, { 0.0000, -135.0000, 0.101469000E+01, -0.752567051E-01, 0.200598924E-01, 0.185151863E-02 }, { 15.0000, -135.0000, -0.134090000E+00, -0.736107672E-01, 0.315289741E-01, 0.656232395E-03 }, { 30.0000, -135.0000, -0.108446000E+01, -0.501302262E-01, 0.481741277E-01, 0.114639885E-02 }, { 45.0000, -135.0000, -0.157764000E+01, -0.145783280E-01, 0.579721593E-01, 0.468092550E-04 }, { 60.0000, -135.0000, -0.154005000E+01, 0.173255381E-01, 0.525493204E-01, -0.458597322E-03 }, { 75.0000, -135.0000, -0.111846000E+01, 0.371121756E-01, 0.502041713E-01, 0.233982443E-03 }, { 90.0000, -135.0000, -0.548820000E+00, 0.324717595E-01, 0.540183412E-01, -0.183528302E-03 }, { 105.0000, -135.0000, -0.143530000E+00, 0.279867866E-01, 0.454338971E-01, -0.453924093E-03 }, { 120.0000, -135.0000, 0.350590000E+00, 0.354630943E-01, 0.424661020E-01, -0.311223152E-03 }, { 135.0000, -135.0000, 0.789610000E+00, 0.167888364E-01, 0.336647051E-01, -0.655021687E-03 }, { 150.0000, -135.0000, 0.821760000E+00, -0.838443979E-02, 0.265416765E-01, -0.253575201E-03 }, { 165.0000, -135.0000, 0.599000000E+00, -0.213730772E-01, 0.255300007E-01, 0.423816136E-04 }, { 180.0000, -135.0000, 0.221370000E+00, -0.262012513E-01, 0.286050584E-01, 0.496725113E-03 }, { -180.0000, -120.0000, 0.762820000E+00, -0.163297527E-01, 0.425848488E-01, 0.828536362E-03 }, { -165.0000, -120.0000, 0.650490000E+00, 0.301610870E-03, 0.585875468E-01, 0.103284365E-02 }, { -150.0000, -120.0000, 0.732260000E+00, 0.901130923E-02, 0.702398211E-01, 0.571083499E-03 }, { -135.0000, -120.0000, 0.803020000E+00, -0.584084779E-02, 0.709058430E-01, -0.853518412E-03 }, { -120.0000, -120.0000, 0.467670000E+00, -0.385659181E-01, 0.514720198E-01, -0.910570101E-03 }, { -105.0000, -120.0000, -0.175780000E+00, -0.356554799E-01, 0.501546524E-01, 0.345560703E-03 }, { -90.0000, -120.0000, -0.558680000E+00, -0.240821623E-01, 0.580791031E-01, 0.849743949E-03 }, { -75.0000, -120.0000, -0.870220000E+00, -0.690387102E-02, 0.769421552E-01, 0.161296405E-02 }, { -60.0000, -120.0000, -0.446240000E+00, 0.741856464E-01, 0.112540264E+00, 0.359063200E-02 }, { -45.0000, -120.0000, 0.142775000E+01, 0.169755286E+00, 0.139334093E+00, -0.349710448E-02 }, { -30.0000, -120.0000, 0.349117000E+01, 0.342752113E-01, 0.344518183E-01, -0.521990321E-02 }, { -15.0000, -120.0000, 0.247433000E+01, -0.975401307E-01, 0.218406091E-01, 0.878020526E-03 }, { 0.0000, -120.0000, 0.140660000E+01, -0.610286883E-01, 0.310618683E-01, 0.102983111E-02 }, { 15.0000, -120.0000, 0.511320000E+00, -0.509471160E-01, 0.585874439E-01, 0.235202200E-02 }, { 30.0000, -120.0000, -0.796400000E-01, -0.324308477E-01, 0.883618189E-01, 0.102207103E-02 }, { 45.0000, -120.0000, -0.497870000E+00, -0.211674932E-01, 0.870533423E-01, -0.747126421E-03 }, { 60.0000, -120.0000, -0.644870000E+00, 0.405482064E-02, 0.723105164E-01, -0.124382585E-02 }, { 75.0000, -120.0000, -0.357550000E+00, 0.330122107E-01, 0.512232635E-01, -0.144358596E-02 }, { 90.0000, -120.0000, 0.188030000E+00, 0.304763366E-01, 0.364325703E-01, -0.157419525E-03 }, { 105.0000, -120.0000, 0.545500000E+00, 0.256924428E-01, 0.417724019E-01, 0.183091744E-03 }, { 120.0000, -120.0000, 0.972890000E+00, 0.237258921E-01, 0.353567923E-01, -0.790103062E-03 }, { 135.0000, -120.0000, 0.116949000E+01, 0.420198877E-02, 0.238072605E-01, -0.615707771E-03 }, { 150.0000, -120.0000, 0.115910000E+01, -0.329184719E-02, 0.212417405E-01, 0.429923799E-03 }, { 165.0000, -120.0000, 0.105012000E+01, -0.149086000E-01, 0.330898995E-01, 0.752540374E-03 }, { 180.0000, -120.0000, 0.762820000E+00, -0.163297527E-01, 0.425848488E-01, 0.828536362E-03 }, { -180.0000, -105.0000, 0.142827000E+01, -0.381685133E-02, 0.424355465E-01, 0.666009441E-03 }, { -165.0000, -105.0000, 0.150406000E+01, 0.130108168E-01, 0.487235937E-01, 0.782810668E-03 }, { -150.0000, -105.0000, 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-0.347932499E-01, -0.555626818E-03 }, { 120.0000, 150.0000, -0.256850000E+01, -0.382235945E-01, -0.437984613E-01, -0.290819237E-03 }, { 135.0000, 150.0000, -0.293976000E+01, -0.735077188E-02, -0.403519578E-01, 0.607162189E-03 }, { 150.0000, 150.0000, -0.274531000E+01, 0.322646820E-01, -0.275625257E-01, 0.110935761E-02 }, { 165.0000, 150.0000, -0.207985000E+01, 0.502740440E-01, -0.124462932E-01, 0.536540272E-03 }, { 180.0000, 150.0000, -0.140265000E+01, 0.351711419E-01, -0.136467426E-01, -0.472362088E-03 }, { -180.0000, 165.0000, -0.145988000E+01, 0.238388405E-01, -0.371818305E-03, -0.986936255E-03 }, { -165.0000, 165.0000, -0.137849000E+01, -0.132102354E-01, -0.200011104E-01, -0.152197458E-02 }, { -150.0000, 165.0000, -0.175672000E+01, -0.303658989E-01, -0.406467266E-01, -0.980147089E-03 }, { -135.0000, 165.0000, -0.218673000E+01, -0.269741691E-01, -0.471679863E-01, 0.918775987E-05 }, { -120.0000, 165.0000, -0.253115000E+01, -0.166234247E-01, -0.442105672E-01, 0.230627931E-03 }, { -105.0000, 165.0000, -0.268486000E+01, -0.615813225E-02, -0.411791960E-01, 0.266058568E-03 }, { -90.0000, 165.0000, -0.275836000E+01, -0.418604636E-02, -0.365601247E-01, 0.235226292E-03 }, { -75.0000, 165.0000, -0.286750000E+01, -0.136256823E-01, -0.345920016E-01, 0.110475149E-03 }, { -60.0000, 165.0000, -0.317263000E+01, -0.241652244E-01, -0.319316688E-01, 0.248564300E-03 }, { -45.0000, 165.0000, -0.345161000E+01, -0.653542027E-02, -0.246271352E-01, 0.888240933E-03 }, { -30.0000, 165.0000, -0.330648000E+01, 0.235369054E-01, -0.131439109E-01, -0.439764563E-04 }, { -15.0000, 165.0000, -0.280614000E+01, 0.414817985E-01, -0.522814375E-02, 0.316746318E-02 }, { 0.0000, 165.0000, -0.216102000E+01, 0.396279005E-01, 0.357055403E-01, -0.285598604E-02 }, { 15.0000, 165.0000, -0.198062000E+01, -0.348894005E-01, -0.577619565E-01, -0.225028156E-02 }, { 30.0000, 165.0000, -0.293106000E+01, -0.540782986E-01, -0.107164705E-01, 0.257271013E-02 }, { 45.0000, 165.0000, -0.312990000E+01, 0.213465948E-01, -0.244304447E-01, -0.137425661E-02 }, { 60.0000, 165.0000, -0.253301000E+01, 0.483019195E-01, -0.231659806E-01, 0.434414290E-03 }, { 75.0000, 165.0000, -0.193409000E+01, 0.246077271E-01, -0.228164011E-01, -0.405918223E-04 }, { 90.0000, 165.0000, -0.186594000E+01, -0.133188280E-01, -0.202054899E-01, 0.320051148E-03 }, { 105.0000, 165.0000, -0.228500000E+01, -0.415144151E-01, -0.151245494E-01, 0.298757572E-03 }, { 120.0000, 165.0000, -0.294737000E+01, -0.369095115E-01, -0.988970590E-02, 0.548075361E-03 }, { 135.0000, 165.0000, -0.320597000E+01, 0.495846130E-02, 0.198285611E-02, 0.930422076E-03 }, { 150.0000, 165.0000, -0.281104000E+01, 0.443416664E-01, 0.128459944E-01, 0.277376388E-03 }, { 165.0000, 165.0000, -0.204178000E+01, 0.505128733E-01, 0.976499092E-02, -0.483500667E-03 }, { 180.0000, 165.0000, -0.145988000E+01, 0.238388405E-01, -0.371818305E-03, -0.986936255E-03 }, { -180.0000, 180.0000, -0.146854000E+01, 0.491175487E-02, 0.195601580E-02, -0.163177030E-02 }, { -165.0000, 180.0000, -0.171132000E+01, -0.337083049E-01, -0.211755104E-01, -0.128139745E-02 }, { -150.0000, 180.0000, -0.232191000E+01, -0.407525353E-01, -0.344179241E-01, -0.517427860E-03 }, { -135.0000, 180.0000, -0.282200000E+01, -0.254175539E-01, -0.363754505E-01, 0.311120885E-03 }, { -120.0000, 180.0000, -0.309109000E+01, -0.114132491E-01, -0.276071493E-01, 0.635099272E-03 }, { -105.0000, 180.0000, -0.317704000E+01, 0.625502477E-04, -0.197338807E-01, 0.476795981E-03 }, { -90.0000, 180.0000, -0.316347000E+01, -0.331295190E-02, -0.155748405E-01, -0.135821438E-03 }, { -75.0000, 180.0000, -0.331935000E+01, -0.152727426E-01, -0.211457600E-01, -0.215886083E-03 }, { -60.0000, 180.0000, -0.357978000E+01, -0.188580776E-01, -0.188846883E-01, 0.337396219E-03 }, { -45.0000, 180.0000, -0.373419000E+01, 0.773705294E-02, -0.117897439E-01, 0.737504418E-03 }, { -30.0000, 180.0000, -0.344056000E+01, 0.157538658E-01, -0.773055529E-02, -0.105658729E-02 }, { -15.0000, 180.0000, -0.291290000E+01, 0.935054838E-01, -0.276036546E-01, 0.326062604E-03 }, { 0.0000, 180.0000, -0.140592000E+01, 0.171521990E-01, -0.539799978E-02, 0.218847975E-03 }, { 15.0000, 180.0000, -0.256214000E+01, -0.919622797E-01, -0.280982308E-01, -0.130036975E-02 }, { 30.0000, 180.0000, -0.329734000E+01, -0.275870801E-01, -0.272885790E-01, 0.604515175E-03 }, { 45.0000, 180.0000, -0.349478000E+01, 0.157826001E-01, -0.207497125E-01, 0.352012717E-03 }, { 60.0000, 180.0000, -0.286320000E+01, 0.512846799E-01, -0.166032592E-01, 0.124497929E-03 }, { 75.0000, 180.0000, -0.226579000E+01, 0.248766805E-01, -0.157490408E-01, 0.150129902E-03 }, { 90.0000, 180.0000, -0.214254000E+01, -0.665940194E-02, -0.107099019E-01, 0.453653923E-03 }, { 105.0000, 180.0000, -0.242944000E+01, -0.309690728E-01, -0.149055264E-02, 0.886952040E-03 }, { 120.0000, 180.0000, -0.290813000E+01, -0.225823070E-01, 0.154312849E-01, 0.122677527E-02 }, { 135.0000, 180.0000, -0.294808000E+01, 0.175703009E-01, 0.307565334E-01, 0.655364064E-03 }, { 150.0000, 180.0000, -0.245932000E+01, 0.420631034E-01, 0.333765482E-01, -0.259178877E-03 }, { 165.0000, 180.0000, -0.182999000E+01, 0.377952854E-01, 0.233583295E-01, -0.109828932E-02 }, { 180.0000, 180.0000, -0.146854000E+01, 0.491175487E-02, 0.195601580E-02, -0.163177030E-02 } } }; // static std::vector< std::vector< std::vector > > TorsionTorsionGrid static std::vector grids; if (grids.size() == 0) { grids.resize(4); for (int ii = 0; ii < 4; ii++) { grids[ii].resize(25); for (int jj = 0; jj < 25; jj++) { grids[ii][jj].resize(25); for (int kk = 0; kk < 25; kk++) { grids[ii][jj][kk].resize(6); } } int index = 0; for (int jj = 0; jj < 25; jj++) { for (int kk = 0; kk < 25; kk++) { int jjIndex = static_cast(((grid[ii][index][0] + 180.0)/15.0)+1.0e-05); int kkIndex = static_cast(((grid[ii][index][1] + 180.0)/15.0)+1.0e-05); for (int ll = 0; ll < 6; ll++) { grids[ii][kk][jj][ll] = grid[ii][index][ll]; } index++; } } } } return grids[gridIndex]; } void testTorsionTorsion(int systemId) { System system; int numberOfParticles = 6; for (int ii = 0; ii < numberOfParticles; ii++) { system.addParticle(1.0); } LangevinIntegrator integrator(0.0, 0.1, 0.01); AmoebaTorsionTorsionForce* amoebaTorsionTorsionForce = new AmoebaTorsionTorsionForce(); int chiralCheckAtomIndex; int gridIndex; std::vector positions(numberOfParticles); std::vector expectedForces(numberOfParticles); double expectedEnergy; if (systemId == 0) { // villin: 2 19 20 21 38 25 grid=2 chiralCheckAtomIndex = 5; gridIndex = 2; positions[0] = Vec3(-0.422792800E+01, -0.110605910E+02, -0.508156700E+01); positions[1] = Vec3(-0.447153100E+01, -0.978627900E+01, -0.466405800E+01); positions[2] = Vec3(-0.531878400E+01, -0.940508600E+01, -0.352283100E+01); positions[3] = Vec3(-0.679606000E+01, -0.974353100E+01, -0.382975700E+01); positions[4] = Vec3(-0.760612300E+01, -0.992590200E+01, -0.275088400E+01); positions[5] = Vec3(-0.516893900E+01, -0.788347000E+01, -0.316943000E+01); expectedForces[0] = Vec3( 0.906091624E+00, -0.529814945E-01, 0.690384140E+00); expectedForces[1] = Vec3(-0.124550232E+01, -0.999341692E+00, -0.590867130E+00); expectedForces[2] = Vec3( 0.534419689E+00, 0.612404926E-01, 0.547380310E-01); expectedForces[3] = Vec3(-5.732010432E-01, 2.645718463E+00, -1.585204274E-01); expectedForces[4] = Vec3( 3.781920539E-01, -1.654635768E+00, 4.265386268E-03); expectedForces[5] = Vec3( 0.0, 0.0, 0.0); expectedEnergy = -2.699654759E+00; } else if (systemId == 1) { // villin: 158 176 177 178 183 -1 0 chiralCheckAtomIndex = -1; gridIndex = 0; positions[0] = Vec3(-0.105946640E+02, -0.917797000E+00, 0.105486310E+02); positions[1] = Vec3(-0.115059090E+02, -0.141876700E+01, 0.966933200E+01); positions[2] = Vec3(-0.128314660E+02, -0.876338000E+00, 0.942959800E+01); positions[3] = Vec3(-0.130879850E+02, -0.760280000E-01, 0.814732200E+01); positions[4] = Vec3(-0.120888080E+02, 0.112050000E-01, 0.722704500E+01); positions[5] = Vec3( 0.0, 0.0, 0.0); expectedForces[0] = Vec3( 4.165851130E-01, 6.608242922E-01, -8.082168261E-01); expectedForces[1] = Vec3(-6.024659721E-01, -8.878744406E-01, 1.322274444E+00); expectedForces[2] = Vec3( 3.196925118E-02, -3.137497848E-01, -8.207984001E-01); expectedForces[3] = Vec3( 3.842205941E-02, 2.602732089E-01, 1.547586195E-01); expectedForces[4] = Vec3( 1.154895485E-01, 2.805267242E-01, 1.519821623E-01); expectedForces[5] = Vec3( 0.0, 0.0, 0.0); expectedEnergy = -3.372536909E+00; } amoebaTorsionTorsionForce->addTorsionTorsion(0, 1, 2, 3, 4, chiralCheckAtomIndex, 0); amoebaTorsionTorsionForce->setTorsionTorsionGrid(0, getTorsionGrid(gridIndex)); system.addForce(amoebaTorsionTorsionForce); Context context(system, integrator, Platform::getPlatformByName("CUDA")); context.setPositions(positions); State state = context.getState(State::Forces | State::Energy); std::vector forces = state.getForces(); const double conversion = -1.0; for (unsigned int ii = 0; ii < forces.size(); ii++) { forces[ii][0] *= conversion; forces[ii][1] *= conversion; forces[ii][2] *= conversion; } double tolerance = 1.0e-03; for (unsigned int ii = 0; ii < forces.size(); ii++) { ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance); } ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance); } void testPeriodic() { // Create a force that uses periodic boundary conditions. System system; system.setDefaultPeriodicBoxVectors(Vec3(3, 0, 0), Vec3(0, 3, 0), Vec3(0, 0, 3)); int numberOfParticles = 6; for (int ii = 0; ii < numberOfParticles; ii++) system.addParticle(1.0); LangevinIntegrator integrator(0.0, 0.1, 0.01); AmoebaTorsionTorsionForce* amoebaTorsionTorsionForce = new AmoebaTorsionTorsionForce(); int chiralCheckAtomIndex; int gridIndex; chiralCheckAtomIndex = 5; gridIndex = 2; amoebaTorsionTorsionForce->addTorsionTorsion(0, 1, 2, 3, 4, chiralCheckAtomIndex, 0); amoebaTorsionTorsionForce->setTorsionTorsionGrid(0, getTorsionGrid(gridIndex)); amoebaTorsionTorsionForce->setUsesPeriodicBoundaryConditions(true); system.addForce(amoebaTorsionTorsionForce); Context context(system, integrator, Platform::getPlatformByName("CUDA")); std::vector positions(numberOfParticles); positions[0] = Vec3(0, 1, 0); positions[1] = Vec3(0, 0, 0); positions[2] = Vec3(0, 0, 0.5); positions[3] = Vec3(0.4, 0.4, 0.4); positions[4] = Vec3(1, 0, 1); positions[5] = Vec3(1, 1, 0); context.setPositions(positions); State s1 = context.getState(State::Forces | State::Energy); // Move one atom to a position that should give identical results. positions[0] = Vec3(0, -2, 0); context.setPositions(positions); State s2 = context.getState(State::Forces | State::Energy); ASSERT_EQUAL_TOL(s1.getPotentialEnergy(), s2.getPotentialEnergy(), 1e-5); for (int i = 0; i < numberOfParticles; i++) ASSERT_EQUAL_VEC(s1.getForces()[i], s2.getForces()[i], 1e-5); } int main(int argc, char* argv[]) { try { std::cout << "TestCudaAmoebaTorsionTorsionForce running test..." << std::endl; registerAmoebaCudaKernelFactories(); if (argc > 1) Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1])); testTorsionTorsion(1); testPeriodic(); } catch(const std::exception& e) { std::cout << "exception: " << e.what() << std::endl; std::cout << "FAIL - ERROR. Test failed." << std::endl; return 1; } std::cout << "Done" << std::endl; return 0; }