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intv3/storage.h
1 //
2 // storage.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifndef _chemistry_qc_intv3_storage_h
29 #define _chemistry_qc_intv3_storage_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #ifdef __cplusplus
36
37 #include <stddef.h>
38 #include <util/class/class.h>
39 #include <util/keyval/keyval.h>
40 #include <util/container/eavlmmap.h>
41
42 namespace sc {
43
44 // the max shell number is 2^15 (sizeof(int) must be >= 4)
45 #define SH_BITS 15 // the number of bits holding a shell index
46 #define PE_BITS 1 // the number of bits holding a permutation
47
48 #define SH_MASK ((1<<SH_BITS)-1)
49 #define PE_MASK ((1<<PE_BITS)-1)
50
51 #define SH0_SHIFT 0
52 #define SH1_SHIFT (SH_BITS + SH0_SHIFT)
53 #define P12_SHIFT (SH_BITS + SH1_SHIFT)
54 #define P34_SHIFT (PE_BITS + P12_SHIFT)
55 #define SH2_SHIFT 0
56 #define SH3_SHIFT (SH_BITS + SH2_SHIFT)
57 #define P13P24_SHIFT (SH_BITS + SH3_SHIFT)
58 class IntegralKey {
59 public:
60 unsigned int sh0_sh1_p12_p34;
61 unsigned int sh2_sh3_p13p24;
62 public:
63 IntegralKey(int,int,int,int,int,int,int);
64 IntegralKey(const IntegralKey&);
65 bool operator == (const IntegralKey &k) const {
66 return (sh0_sh1_p12_p34 == k.sh0_sh1_p12_p34)
67 && (sh2_sh3_p13p24 == k.sh2_sh3_p13p24);
68 }
69 bool operator < (const IntegralKey &k) const {
70 return ((sh0_sh1_p12_p34 < k.sh0_sh1_p12_p34)?
71 true:(sh2_sh3_p13p24 < k.sh2_sh3_p13p24));
72 }
73 int sh0() const { return (sh0_sh1_p12_p34>>SH0_SHIFT) & SH_MASK; }
74 int sh1() const { return (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; }
75 int p12() const { return (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; }
76 int p34() const { return (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; }
77 int sh2() const { return (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; }
78 int sh3() const { return (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; }
79 int p13p24() const { return (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; }
80 };
81
82 inline
83 IntegralKey::IntegralKey(int sh1_, int sh2_, int sh3_, int sh4_,
84 int p12_, int p34_, int p13p24_)
85 {
86 sh0_sh1_p12_p34 = (sh1_<<SH0_SHIFT)
87 |(sh2_<<SH1_SHIFT)
88 |(p12_<<P12_SHIFT)
89 |(p34_<<P34_SHIFT);
90 sh2_sh3_p13p24 = (sh3_<<SH2_SHIFT)
91 |(sh4_<<SH3_SHIFT)
92 |(p13p24_<<P13P24_SHIFT);
93 }
94
95 inline
96 IntegralKey::IntegralKey(const IntegralKey& ik)
97 {
98 sh0_sh1_p12_p34 = ik.sh0_sh1_p12_p34;
99 sh2_sh3_p13p24 = ik.sh2_sh3_p13p24;
100 }
101
102 inline int
103 compare(const IntegralKey&k1, const IntegralKey&k2)
104 {
105 if (k1.sh0_sh1_p12_p34 < k2.sh0_sh1_p12_p34) return -1;
106 else if (k1.sh0_sh1_p12_p34 > k2.sh0_sh1_p12_p34) return 1;
107
108 if (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) return -1;
109 else if (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) return 1;
110 else return 0;
111 }
112
113 class IntegralLink {
114 public:
115 EAVLMMapNode<IntegralKey, IntegralLink> intlist;
116 EAVLMMapNode<int, IntegralLink> costlist;
117 int size;
118 public:
119 IntegralLink(IntegralKey& key, int cost, int size);
120 static int size_to_actualsize(int size);
121 ~IntegralLink();
122 int actualsize() const;
123 int hash() const;
124 static int shells_to_hash(int,int,int,int);
125 int cost() const { return costlist.key; }
126 void print();
127
128 // the integrals are squirreled away after this
129 double* buffer() { return (double*)&this[1]; }
130 void* operator new(size_t, int);
131 void operator delete(void*, int);
132 void operator delete(void*);
133 };
134
135 inline int
136 IntegralLink::shells_to_hash(int sh1,int sh2,int sh3,int sh4)
137 {
138 return sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12);
139 }
140
141 inline int
142 IntegralLink::hash() const
143 {
144 return shells_to_hash(intlist.key.sh0(),
145 intlist.key.sh1(),
146 intlist.key.sh2(),
147 intlist.key.sh3());
148 }
149
150 inline int
151 IntegralLink::size_to_actualsize(int size)
152 {
153 return size*sizeof(double) + sizeof(IntegralLink) + sizeof(void*)*2;
154 }
155
156 inline int
157 IntegralLink::actualsize() const
158 {
159 return size_to_actualsize(size);
160 }
161
162 class IntegralStorer: public DescribedClass {
163 private:
164 int table_size_;
165 EAVLMMap<int,IntegralLink> costlist;
166 EAVLMMap<IntegralKey,IntegralLink>* table_;
167 int maxsize_;
168 int currentsize_;
169 int n_integrals_;
170 int n_shellquart_;
171 public:
172 IntegralStorer();
173 IntegralStorer(const Ref<KeyVal>&);
174 ~IntegralStorer();
175 void init(int nbytes);
176 void done();
177 IntegralLink *find(IntegralKey&);
178 int should_store(int cost, int actualsize);
179 void store(IntegralKey& key, const double *buf,
180 int size, int cost, int actualsize);
181 void print_stats();
182 int table_size() const { return table_size_; }
183 };
184
185 }
186
187 #endif
188
189 #endif
190
191 // Local Variables:
192 // mode: c++
193 // c-file-style: "CLJ"
194 // End: