// // CDDL HEADER START // // The contents of this file are subject to the terms of the Common Development // and Distribution License Version 1.0 (the "License"). // // You can obtain a copy of the license at // http://www.opensource.org/licenses/CDDL-1.0. See the License for the // specific language governing permissions and limitations under the License. // // When distributing Covered Code, include this CDDL HEADER in each file and // include the License file in a prominent location with the name LICENSE.CDDL. // If applicable, add the following below this CDDL HEADER, with the fields // enclosed by brackets "[]" replaced with your own identifying information: // // Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. // // CDDL HEADER END // // // Copyright (c) 2015, Regents of the University of Minnesota. // All rights reserved. // // Contributors: // Ryan S. Elliott // Andrew Akerson // #include #include #include #include #include #include "LennardJones612.hpp" #include "LennardJones612Implementation.hpp" //============================================================================== // // This is the standard interface to KIM Model Drivers // //============================================================================== //****************************************************************************** extern "C" { int model_driver_create(KIM::ModelDriverCreate * const modelDriverCreate, KIM::LengthUnit const requestedLengthUnit, KIM::EnergyUnit const requestedEnergyUnit, KIM::ChargeUnit const requestedChargeUnit, KIM::TemperatureUnit const requestedTemperatureUnit, KIM::TimeUnit const requestedTimeUnit) { int ier; // read input files, convert units if needed, compute // interpolation coefficients, set cutoff, and publish parameters LennardJones612 * const modelObject = new LennardJones612(modelDriverCreate, requestedLengthUnit, requestedEnergyUnit, requestedChargeUnit, requestedTemperatureUnit, requestedTimeUnit, &ier); if (ier) { // constructor already reported the error delete modelObject; return ier; } // register pointer to LennardJones612 object in KIM object modelDriverCreate->SetModelBufferPointer(static_cast(modelObject)); // everything is good ier = false; return ier; } } // extern "C" //============================================================================== // // Implementation of LennardJones612 public wrapper functions // //============================================================================== //****************************************************************************** LennardJones612::LennardJones612( KIM::ModelDriverCreate * const modelDriverCreate, KIM::LengthUnit const requestedLengthUnit, KIM::EnergyUnit const requestedEnergyUnit, KIM::ChargeUnit const requestedChargeUnit, KIM::TemperatureUnit const requestedTemperatureUnit, KIM::TimeUnit const requestedTimeUnit, int * const ier) { implementation_ = new LennardJones612Implementation(modelDriverCreate, requestedLengthUnit, requestedEnergyUnit, requestedChargeUnit, requestedTemperatureUnit, requestedTimeUnit, ier); } //****************************************************************************** LennardJones612::~LennardJones612() { delete implementation_; } //****************************************************************************** // static member function int LennardJones612::Destroy(KIM::ModelDestroy * const modelDestroy) { LennardJones612 * modelObject; modelDestroy->GetModelBufferPointer(reinterpret_cast(&modelObject)); if (modelObject != NULL) { // delete object itself delete modelObject; } // everything is good return false; } //****************************************************************************** // static member function int LennardJones612::Refresh(KIM::ModelRefresh * const modelRefresh) { LennardJones612 * modelObject; modelRefresh->GetModelBufferPointer(reinterpret_cast(&modelObject)); return modelObject->implementation_->Refresh(modelRefresh); } //****************************************************************************** // static member function int LennardJones612::Compute( KIM::ModelCompute const * const modelCompute, KIM::ModelComputeArguments const * const modelComputeArguments) { LennardJones612 * modelObject; modelCompute->GetModelBufferPointer(reinterpret_cast(&modelObject)); return modelObject->implementation_->Compute(modelCompute, modelComputeArguments); } //****************************************************************************** // static member function int LennardJones612::ComputeArgumentsCreate( KIM::ModelCompute const * const modelCompute, KIM::ModelComputeArgumentsCreate * const modelComputeArgumentsCreate) { LennardJones612 * modelObject; modelCompute->GetModelBufferPointer(reinterpret_cast(&modelObject)); return modelObject->implementation_->ComputeArgumentsCreate( modelComputeArgumentsCreate); } //****************************************************************************** // static member function int LennardJones612::ComputeArgumentsDestroy( KIM::ModelCompute const * const modelCompute, KIM::ModelComputeArgumentsDestroy * const modelComputeArgumentsDestroy) { LennardJones612 * modelObject; modelCompute->GetModelBufferPointer(reinterpret_cast(&modelObject)); return modelObject->implementation_->ComputeArgumentsDestroy( modelComputeArgumentsDestroy); }