gtsam
3rdparty
Eigen
bench
vdw_new.cpp
Go to the documentation of this file.
1
#include <iostream>
2
#include <Eigen/Core>
3
4
using namespace
Eigen
;
5
6
#ifndef SCALAR
7
#define SCALAR float
8
#endif
9
10
#ifndef SIZE
11
#define SIZE 10000
12
#endif
13
14
#ifndef REPEAT
15
#define REPEAT 10000
16
#endif
17
18
typedef
Matrix<SCALAR, Eigen::Dynamic, 1>
Vec
;
19
20
using namespace
std
;
21
22
SCALAR
E_VDW
(
const
Vec
&interactions1,
const
Vec
&interactions2)
23
{
24
return
(interactions2.cwise()/interactions1)
25
.cwise().cube()
26
.cwise().square()
27
.cwise().square()
28
.sum();
29
}
30
31
int
main
()
32
{
33
//
34
// 1 2 3 4 ... (interactions)
35
// ka . . . . ...
36
// rab . . . . ...
37
// energy . . . . ...
38
// ... ... ... ... ... ...
39
// (variables
40
// for
41
// interaction)
42
//
43
Vec
interactions1(
SIZE
), interactions2(
SIZE
);
// SIZE is the number of vdw interactions in our system
44
// SetupCalculations()
45
SCALAR
rab = 1.0;
46
interactions1.setConstant(2.4);
47
interactions2.
setConstant
(rab);
48
49
// Energy()
50
SCALAR
energy = 0.0;
51
for
(
unsigned
int
i
= 0;
i
<
REPEAT
; ++
i
) {
52
energy +=
E_VDW
(interactions1, interactions2);
53
energy *= 1 + 1
e
-20 *
i
;
// prevent compiler from optimizing the loop
54
}
55
cout <<
"energy = "
<< energy << endl;
56
}
Eigen
Namespace containing all symbols from the Eigen library.
Definition:
jet.h:637
e
Array< double, 1, 3 > e(1./3., 0.5, 2.)
main
int main()
Definition:
vdw_new.cpp:31
REPEAT
#define REPEAT
Definition:
vdw_new.cpp:15
Eigen::PlainObjectBase::setConstant
EIGEN_DEVICE_FUNC Derived & setConstant(Index size, const Scalar &val)
Definition:
CwiseNullaryOp.h:361
Vec
Matrix< SCALAR, Eigen::Dynamic, 1 > Vec
Definition:
vdw_new.cpp:18
std
Definition:
BFloat16.h:88
SIZE
#define SIZE
Definition:
vdw_new.cpp:11
E_VDW
SCALAR E_VDW(const Vec &interactions1, const Vec &interactions2)
Definition:
vdw_new.cpp:22
Eigen::Matrix
The matrix class, also used for vectors and row-vectors.
Definition:
3rdparty/Eigen/Eigen/src/Core/Matrix.h:178
SCALAR
#define SCALAR
Definition:
vdw_new.cpp:7
i
int i
Definition:
BiCGSTAB_step_by_step.cpp:9
gtsam
Author(s):
autogenerated on Fri Nov 1 2024 03:43:08