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
78
79
80
|
// -*- c++ -*-
// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.
#ifndef COLVARMODULE_UTILS_H
#define COLVARMODULE_UTILS_H
#include "colvarmodule.h"
template <typename T>
cvm::real get_force_norm2(T const &x)
{
return x.norm2();
}
template <>
inline cvm::real get_force_norm2(cvm::real const &x)
{
return x*x;
}
template <typename T, int flag, bool get_index>
cvm::real compute_norm2_stats(std::vector<T> const &v,
int *minmax_index = NULL)
{
cvm::real result = 0.0;
if (flag == -1) {
// Initialize for minimum search, using approx. largest float32 value
result = 1.0e38;
}
typename std::vector<T>::const_iterator xi = v.begin();
size_t i = 0;
if (get_index) *minmax_index = -1; // Let's not assume minmax_index is initialized to -1
for ( ; xi != v.end(); xi++, i++) {
cvm::real const norm2 = get_force_norm2<T>(*xi);
if (flag == 0) {
result += norm2;
}
if (flag == 1) {
if (norm2 > result) {
result = norm2;
if (get_index) *minmax_index = i;
}
}
if (flag == -1) {
if (norm2 < result) {
result = norm2;
if (get_index) *minmax_index = i;
}
}
}
size_t const n = v.size();
if (flag == 0) {
if (n > 0) {
result /= cvm::real(n);
}
}
result = cvm::sqrt(result);
return result;
}
#endif
|
