intv3/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&);
bool operator == (const IntegralKey &k) const {
return (sh0_sh1_p12_p34 == k.sh0_sh1_p12_p34)
&& (sh2_sh3_p13p24 == k.sh2_sh3_p13p24);
}
bool operator < (const IntegralKey &k) const {
return ((sh0_sh1_p12_p34 < k.sh0_sh1_p12_p34)?
true:(sh2_sh3_p13p24 < k.sh2_sh3_p13p24));
}
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: