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storage.h // // storage.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Curtis Janssen <cljanss@limitpt.com> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_intv3_storage_h #define _chemistry_qc_intv3_storage_h #ifdef __GNUC__ #pragma interface #endif #ifdef __cplusplus #include <stddef.h> #include <util/class/class.h> #include <util/keyval/keyval.h> #include <util/container/eavlmmap.h> namespace sc { // the max shell number is 2^15 (sizeof(int) must be >= 4) #define SH_BITS 15 // the number of bits holding a shell index #define PE_BITS 1 // the number of bits holding a permutation #define SH_MASK ((1<<SH_BITS)-1) #define PE_MASK ((1<<PE_BITS)-1) #define SH0_SHIFT 0 #define SH1_SHIFT (SH_BITS + SH0_SHIFT) #define P12_SHIFT (SH_BITS + SH1_SHIFT) #define P34_SHIFT (PE_BITS + P12_SHIFT) #define SH2_SHIFT 0 #define SH3_SHIFT (SH_BITS + SH2_SHIFT) #define P13P24_SHIFT (SH_BITS + SH3_SHIFT) class IntegralKey { public: unsigned int sh0_sh1_p12_p34; unsigned int sh2_sh3_p13p24; public: IntegralKey(int,int,int,int,int,int,int); IntegralKey(const IntegralKey&); int sh0() const { return (sh0_sh1_p12_p34>>SH0_SHIFT) & SH_MASK; } int sh1() const { return (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; } int p12() const { return (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; } int p34() const { return (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; } int sh2() const { return (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; } int sh3() const { return (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; } int p13p24() const { return (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; } }; inline IntegralKey::IntegralKey(int sh1_, int sh2_, int sh3_, int sh4_, int p12_, int p34_, int p13p24_) { sh0_sh1_p12_p34 = (sh1_<<SH0_SHIFT) |(sh2_<<SH1_SHIFT) |(p12_<<P12_SHIFT) |(p34_<<P34_SHIFT); sh2_sh3_p13p24 = (sh3_<<SH2_SHIFT) |(sh4_<<SH3_SHIFT) |(p13p24_<<P13P24_SHIFT); } inline IntegralKey::IntegralKey(const IntegralKey& ik) { sh0_sh1_p12_p34 = ik.sh0_sh1_p12_p34; sh2_sh3_p13p24 = ik.sh2_sh3_p13p24; } inline int compare(const IntegralKey&k1, const IntegralKey&k2) { if (k1.sh0_sh1_p12_p34 < k2.sh0_sh1_p12_p34) return -1; else if (k1.sh0_sh1_p12_p34 > k2.sh0_sh1_p12_p34) return 1; if (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) return -1; else if (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) return 1; else return 0; } class IntegralLink { public: EAVLMMapNode<IntegralKey, IntegralLink> intlist; EAVLMMapNode<int, IntegralLink> costlist; int size; public: IntegralLink(IntegralKey& key, int cost, int size); static int size_to_actualsize(int size); ~IntegralLink(); int actualsize() const; int hash() const; static int shells_to_hash(int,int,int,int); int cost() const { return costlist.key; } void print(); // the integrals are squirreled away after this double* buffer() { return (double*)&this[1]; } void* operator new(size_t, int); void operator delete(void*, int); void operator delete(void*); }; inline int IntegralLink::shells_to_hash(int sh1,int sh2,int sh3,int sh4) { return sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12); } inline int IntegralLink::hash() const { return shells_to_hash(intlist.key.sh0(), intlist.key.sh1(), intlist.key.sh2(), intlist.key.sh3()); } inline int IntegralLink::size_to_actualsize(int size) { return size*sizeof(double) + sizeof(IntegralLink) + sizeof(void*)*2; } inline int IntegralLink::actualsize() const { return size_to_actualsize(size); } class IntegralStorer: public DescribedClass { private: int table_size_; EAVLMMap<int,IntegralLink> costlist; EAVLMMap<IntegralKey,IntegralLink>* table_; int maxsize_; int currentsize_; int n_integrals_; int n_shellquart_; public: IntegralStorer(); IntegralStorer(const Ref<KeyVal>&); ~IntegralStorer(); void init(int nbytes); void done(); IntegralLink *find(IntegralKey&); int should_store(int cost, int actualsize); void store(IntegralKey& key, const double *buf, int size, int cost, int actualsize); void print_stats(); int table_size() const { return table_size_; } }; } #endif #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: