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
|
//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//------------------------------------------------------------------------------
#include <boost/python.hpp>
#include <OpenMM.h>
using namespace boost::python;
void export_OpenMM()
{
//we have to tell boost, that the Integrator class is around...
class_<OpenMM::Integrator, boost::noncopyable>("Integrator",no_init)
.def("GetConstraintTolerance",&OpenMM::Integrator::getConstraintTolerance)
.def("SetConstraintTolerance",&OpenMM::Integrator::setConstraintTolerance,(arg("tolerance")))
;
class_<OpenMM::VerletIntegrator, bases<OpenMM::Integrator> >("VerletIntegrator", init<double>());
class_<OpenMM::BrownianIntegrator, bases<OpenMM::Integrator> >("BrownianIntegrator", init<double,double,double>())
.def("GetTemperature",&OpenMM::BrownianIntegrator::getTemperature)
.def("SetTemperature",&OpenMM::BrownianIntegrator::setTemperature,(arg("temperature")))
.def("GetFriction",&OpenMM::BrownianIntegrator::getFriction)
.def("SetFriction",&OpenMM::BrownianIntegrator::setFriction,(arg("friction")))
.def("GetRandomNumberSeed",&OpenMM::BrownianIntegrator::getRandomNumberSeed)
.def("SetRandomNumberSeed",&OpenMM::BrownianIntegrator::setRandomNumberSeed,(arg("seed")))
;
class_<OpenMM::LangevinIntegrator, bases<OpenMM::Integrator> >("LangevinIntegrator", init<double,double,double>())
.def("GetTemperature",&OpenMM::LangevinIntegrator::getTemperature)
.def("SetTemperature",&OpenMM::LangevinIntegrator::setTemperature,(arg("temperature")))
.def("GetFriction",&OpenMM::LangevinIntegrator::getFriction)
.def("SetFriction",&OpenMM::LangevinIntegrator::setFriction,(arg("friction")))
.def("GetRandomNumberSeed",&OpenMM::LangevinIntegrator::getRandomNumberSeed)
.def("SetRandomNumberSeed",&OpenMM::LangevinIntegrator::setRandomNumberSeed,(arg("seed")))
;
class_<OpenMM::VariableVerletIntegrator, bases<OpenMM::Integrator> >("VariableVerletIntegrator",init<double>())
.def("GetErrorTolerance", &OpenMM::VariableVerletIntegrator::getErrorTolerance)
.def("SetErrorTolerance", &OpenMM::VariableVerletIntegrator::setErrorTolerance,(arg("tolerance")))
;
class_<OpenMM::VariableLangevinIntegrator, bases<OpenMM::Integrator> >("VaribaleLangevinIntegrator", init<double,double,double>())
.def("GetTemperature",&OpenMM::VariableLangevinIntegrator::getTemperature)
.def("SetTemperature",&OpenMM::VariableLangevinIntegrator::setTemperature,(arg("temperature")))
.def("GetFriction",&OpenMM::VariableLangevinIntegrator::getFriction)
.def("SetFriction",&OpenMM::VariableLangevinIntegrator::setFriction,(arg("friction")))
.def("GetRandomNumberSeed",&OpenMM::VariableLangevinIntegrator::getRandomNumberSeed)
.def("SetRandomNumberSeed",&OpenMM::VariableLangevinIntegrator::setRandomNumberSeed,(arg("seed")))
.def("GetErrorTolerance",&OpenMM::VariableLangevinIntegrator::getErrorTolerance)
.def("SetErrorTolerance",&OpenMM::VariableLangevinIntegrator::setErrorTolerance,(arg("tolerance")))
;
}
|
