-
Notifications
You must be signed in to change notification settings - Fork 0
/
MyDockinfo.h
77 lines (55 loc) · 2.01 KB
/
MyDockinfo.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
#ifndef _MYDOCKINFO_H_
#define _MYDOCKINFO_H_
#include <iostream>
#include <vector>
#include <algorithm>
#include <iterator>
#include <fstream>
#include <sstream>
#include <ext/algorithm>
#include <numeric>
#include <sys/timeb.h>
#include <time.h>
#include <cstdlib>
#include <cstdio>
#include <climits>
#include <unistd.h>
#include "contextBall.h"
#include "util.h"
#include "gridSES.h"
using namespace std;
/* weight counter */
extern double weight_in_1_16bits [0x1u << 16] ;
extern double weight_in_2_16bits [0x1u << 16] ;
double iterated_weight_16bits (CONTEXT_RAY_INT_TYPE n, unsigned int b, unsigned int e);
void compute_weight_in_16bits();
inline double precomputed32_weight (CONTEXT_RAY_INT_TYPE n);
template <class T>
T norm_3d(vector<T>&);
void test_weight_table_32();
struct MyDockinfo
{
MyGridSES_Dense_SPD* m_receptor;
MyGridSES_Coarse_SPD* m_ligand;
MyUnitBall* m_unitball;
double compute_rmsd_local(MyContextBall* pm_CB_ligand,
vector<double>& V_translate_ligand_to_origin,
vector<vector<double> >& M_rotate_ligand,
vector<double>& V_translate_ligand_to_receptor);
void compute_BSA_Grid(MyGridSES_SPD* pm_GridSES_Cells, MyContextBall* pm_CB_Cells,
MyGridSES_SPD* pm_GridSES_Grid, MyContextBall* pm_CB_Grid,
vector<double>& pm_BSA_inGrid);
void compute_BSA_CB(MyContextBall* pm_CB_receptor,
MyContextBall* pm_CB_ligand,
vector<double>& pm_BSA_CB);
void compute_BOV_CB(MyContextBall* pm_CB_receptor,
MyContextBall* pm_CB_ligand,
vector<double>& pm_BOV_CB);
void compute_BOV_Grid(MyGridSES_SPD* pm_GridSES_Cells, MyContextBall* pm_CB_Cells,
MyGridSES_SPD* pm_GridSES_Grid, MyContextBall* pm_CB_Grid,
vector<double>& pm_BOV_inGrid);
void match_dockinfo();
~MyDockinfo();
MyDockinfo(MyGridSES_Dense_SPD* A, MyGridSES_Coarse_SPD* B, MyUnitBall* unitball);
};
#endif