transform_factory.h

00001 //
00002 // transform_factory.h
00003 //
00004 // Copyright (C) 2004 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_mbptr12_transformfactory_h
00033 #define _chemistry_qc_mbptr12_transformfactory_h
00034 
00035 #include <string>
00036 #include <util/ref/ref.h>
00037 #include <util/group/memory.h>
00038 #include <chemistry/molecule/energy.h>
00039 #include <chemistry/qc/basis/integral.h>
00040 #include <chemistry/qc/mbptr12/moindexspace.h>
00041 
00042 using namespace std;
00043 
00044 namespace sc {
00045 
00046 class TwoBodyMOIntsTransform;
00047 
00050 class MOIntsTransformFactory : virtual public SavableState {
00051 
00052 public:
00053 
00055   enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
00056 
00057 private:
00058 
00059   Ref<MolecularEnergy> top_mole_;   // Top-level molecular energy to enable checkpointing
00060 
00061   Ref<Integral> integral_;
00062   Ref<MessageGrp> msg_;
00063   Ref<MemoryGrp> mem_;
00064   Ref<ThreadGrp> thr_;
00065 
00066   Ref<MOIndexSpace> space1_;
00067   Ref<MOIndexSpace> space2_;
00068   Ref<MOIndexSpace> space3_;
00069   Ref<MOIndexSpace> space4_;
00070 
00071   size_t memory_;
00072   bool dynamic_;
00073   double print_percent_;
00074   int debug_;
00075   StoreMethod ints_method_;
00076   std::string file_prefix_;
00077 
00078 public:
00079 
00080   MOIntsTransformFactory(StateIn&);
00081   MOIntsTransformFactory(const Ref<Integral>& integral,
00082                          const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
00083                          const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
00084   ~MOIntsTransformFactory();
00085 
00086   void save_data_state(StateOut&);
00087 
00089   void set_spaces(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
00090                   const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
00091 
00093   void set_top_mole(const Ref<MolecularEnergy>& top_mole) { top_mole_ = top_mole; }
00095   void set_ints_method(const StoreMethod method) { ints_method_ = method; }
00097   void set_file_prefix(const std::string& prefix) { file_prefix_ = prefix; }
00098   void set_debug(int debug) { debug_ = debug; }
00099   void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
00100   void set_print_percent(double print_percent) { print_percent_ = print_percent; }
00101   void set_memory(size_t nbytes) { memory_ = nbytes; }
00102 
00104   Ref<Integral> integral() const { return integral_; };
00106   const StoreMethod ints_method() const { return ints_method_; }
00108   const std::string file_prefix() const { return file_prefix_; }
00109   const int debug() const { return debug_; }
00110   const bool dynamic() const { return dynamic_; }
00111   const double print_percent() const { return print_percent_; }
00112   const size_t memory() const { return memory_; }
00113 
00115   Ref<MOIndexSpace> space1() const;
00117   Ref<MOIndexSpace> space2() const;
00119   Ref<MOIndexSpace> space3() const;
00121   Ref<MOIndexSpace> space4() const;
00122 
00125   Ref<TwoBodyMOIntsTransform> twobody_transform_13(const std::string& id);
00126 
00129   Ref<TwoBodyMOIntsTransform> twobody_transform_12(const std::string& id);
00130   
00131 };
00132 
00133 }
00134 
00135 #include <chemistry/qc/mbptr12/transform_tbint.h>
00136 
00137 #endif
00138 
00139 // Local Variables:
00140 // mode: c++
00141 // c-file-style: "CLJ"
00142 // End:
00143 
00144 

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