1 |
/* |
2 |
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 |
* |
4 |
* Contact: oopse@oopse.org |
5 |
* |
6 |
* This program is free software; you can redistribute it and/or |
7 |
* modify it under the terms of the GNU Lesser General Public License |
8 |
* as published by the Free Software Foundation; either version 2.1 |
9 |
* of the License, or (at your option) any later version. |
10 |
* All we ask is that proper credit is given for our work, which includes |
11 |
* - but is not limited to - adding the above copyright notice to the beginning |
12 |
* of your source code files, and to any copyright notice that you may distribute |
13 |
* with programs based on this work. |
14 |
* |
15 |
* This program is distributed in the hope that it will be useful, |
16 |
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 |
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 |
* GNU Lesser General Public License for more details. |
19 |
* |
20 |
* You should have received a copy of the GNU Lesser General Public License |
21 |
* along with this program; if not, write to the Free Software |
22 |
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
23 |
* |
24 |
*/ |
25 |
|
26 |
#include "primitives/DirectionalAtom.hpp" |
27 |
|
28 |
namespace oopse { |
29 |
|
30 |
DirectionalAtom::DirectionalAtom() : objType_(otDAtom), storage_(&Snapshot::atomData){ |
31 |
|
32 |
} |
33 |
|
34 |
Mat3x3d DirectionalAtom::getI() { |
35 |
return inertiaTensor_; |
36 |
} |
37 |
|
38 |
void DirectionalAtom::setI(Mat3x3d& I) { |
39 |
inertiaTensor_ = I; |
40 |
} |
41 |
|
42 |
void DirectionalAtom::setPrevA(const RotMat3x3d& a) { |
43 |
(snapshotMan_->getPrevSnapshot())->storage_->aMat[localIndex_] = a; |
44 |
(snapshotMan_->getPrevSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
45 |
} |
46 |
|
47 |
|
48 |
void DirectionalAtom::setA(const RotMat3x3d& a) { |
49 |
(snapshotMan_->getCurrentSnapshot())->storage_->aMat[localIndex_] = a; |
50 |
(snapshotMan_->getCurrentSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
51 |
} |
52 |
|
53 |
void DirectionalAtom::setA(const RotMat3x3d& a, int snapshotNo) { |
54 |
(snapshotMan_->getSnapshot(snapshotNo))->storage_->aMat[localIndex_] = a; |
55 |
(snapshotMan_->getSnapshot(snapshotNo))->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
56 |
} |
57 |
|
58 |
|
59 |
|
60 |
void DirectionalAtom::setUnitFrameFromEuler(double phi, double theta, double psi) { |
61 |
sU_.setupRotMat(phi,theta,psi); |
62 |
|
63 |
} |
64 |
|
65 |
std::vector<double> DirectionalAtom::getGrad() { |
66 |
vector<double> grad(6, 0.0); |
67 |
Vector3d force; |
68 |
Vector3d torque; |
69 |
Vector3d myEuler; |
70 |
double phi, theta, psi; |
71 |
double cphi, sphi, ctheta, stheta; |
72 |
Vector3d ephi; |
73 |
Vector3d etheta; |
74 |
Vector3d epsi; |
75 |
|
76 |
force = getFrc(); |
77 |
torque =getTrq(); |
78 |
myEuler = getA().toEulerAngles(); |
79 |
|
80 |
phi = myEuler[0]; |
81 |
theta = myEuler[1]; |
82 |
psi = myEuler[2]; |
83 |
|
84 |
cphi = cos(phi); |
85 |
sphi = sin(phi); |
86 |
ctheta = cos(theta); |
87 |
stheta = sin(theta); |
88 |
|
89 |
// get unit vectors along the phi, theta and psi rotation axes |
90 |
|
91 |
ephi[0] = 0.0; |
92 |
ephi[1] = 0.0; |
93 |
ephi[2] = 1.0; |
94 |
|
95 |
etheta[0] = cphi; |
96 |
etheta[1] = sphi; |
97 |
etheta[2] = 0.0; |
98 |
|
99 |
epsi[0] = stheta * cphi; |
100 |
epsi[1] = stheta * sphi; |
101 |
epsi[2] = ctheta; |
102 |
|
103 |
//gradient is equal to -force |
104 |
for (int j = 0 ; j<3; j++) |
105 |
grad[j] = -force[j]; |
106 |
|
107 |
for (int j = 0; j < 3; j++ ) { |
108 |
|
109 |
grad[3] += torque[j]*ephi[j]; |
110 |
grad[4] += torque[j]*etheta[j]; |
111 |
grad[5] += torque[j]*epsi[j]; |
112 |
|
113 |
} |
114 |
|
115 |
return grad; |
116 |
} |
117 |
|
118 |
void DirectionalAtom::accept(BaseVisitor* v) { |
119 |
v->visit(this); |
120 |
} |
121 |
|
122 |
} |
123 |
|