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tsoc
openmm
Commits
d2365200
Commit
d2365200
authored
Jun 17, 2011
by
Mark Friedrichs
Browse files
Update to files corruptedd in r2814
parent
a2674e83
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2
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openmmapi/include/openmm/GBVIForce.h
openmmapi/include/openmm/GBVIForce.h
+284
-19
openmmapi/src/GBVIForce.cpp
openmmapi/src/GBVIForce.cpp
+123
-19
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openmmapi/include/openmm/GBVIForce.h
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openmmapi/src/GBVIForce.cpp
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d2365200
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Log
message
unchanged
or
not
specified
a
)
bort
,
c
)
ontinue
,
e
)
dit
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/GBVIForce.h"
#include "openmm/internal/GBVIForceImpl.h"
#include <sstream>
using
namespace
OpenMM
;
GBVIForce
::
GBVIForce
()
:
nonbondedMethod
(
NoCutoff
),
cutoffDistance
(
1.0
),
solventDielectric
(
78.3
),
soluteDielectric
(
1.0
)
{
}
int
GBVIForce
::
addParticle
(
double
charge
,
double
radius
,
double
gamma
)
{
particles
.
push_back
(
ParticleInfo
(
charge
,
radius
,
gamma
));
return
particles
.
size
()
-
1
;
}
void
GBVIForce
::
getParticleParameters
(
int
index
,
double
&
charge
,
double
&
radius
,
double
&
gamma
)
const
{
charge
=
particles
[
index
].
charge
;
radius
=
particles
[
index
].
radius
;
gamma
=
particles
[
index
].
gamma
;
}
void
GBVIForce
::
setParticleParameters
(
int
index
,
double
charge
,
double
radius
,
double
gamma
)
{
particles
[
index
].
charge
=
charge
;
particles
[
index
].
radius
=
radius
;
particles
[
index
].
gamma
=
gamma
;
}
GBVIForce
::
NonbondedMethod
GBVIForce
::
getNonbondedMethod
()
const
{
return
nonbondedMethod
;
}
void
GBVIForce
::
setNonbondedMethod
(
NonbondedMethod
method
)
{
nonbondedMethod
=
method
;
}
double
GBVIForce
::
getCutoffDistance
()
const
{
return
cutoffDistance
;
}
void
GBVIForce
::
setCutoffDistance
(
double
distance
)
{
cutoffDistance
=
distance
;
}
GBVIForce
::
BornRadiusScalingMethod
GBVIForce
::
getBornRadiusScalingMethod
(
void
)
const
{
return
scalingMethod
;
}
void
GBVIForce
::
setBornRadiusScalingMethod
(
BornRadiusScalingMethod
method
)
{
scalingMethod
=
method
;
}
double
GBVIForce
::
getQuinticLowerLimitFactor
(
void
)
const
{
return
quinticLowerLimitFactor
;
}
void
GBVIForce
::
setQuinticLowerLimitFactor
(
double
inputQuinticLowerLimitFactor
){
quinticLowerLimitFactor
=
inputQuinticLowerLimitFactor
;
}
double
GBVIForce
::
getQuinticUpperBornRadiusLimit
(
void
)
const
{
return
quinticUpperBornRadiusLimit
;
}
void
GBVIForce
::
setQuinticUpperBornRadiusLimit
(
double
inputQuinticUpperBornRadiusLimit
){
quinticUpperBornRadiusLimit
=
inputQuinticUpperBornRadiusLimit
;
}
int
GBVIForce
::
addBond
(
int
particle1
,
int
particle2
,
double
bondLength
)
{
bonds
.
push_back
(
BondInfo
(
particle1
,
particle2
,
bondLength
));
return
bonds
.
size
()
-
1
;
}
void
GBVIForce
::
setBondParameters
(
int
index
,
int
particle1
,
int
particle2
,
double
bondLength
)
{
bonds
[
index
].
particle1
=
particle1
;
bonds
[
index
].
particle2
=
particle2
;
bonds
[
index
].
bondLength
=
bondLength
;
}
int
GBVIForce
::
getNumBonds
(
void
)
const
{
return
(
int
)
bonds
.
size
();
}
void
GBVIForce
::
getBondParameters
(
int
index
,
int
&
bondIndex1
,
int
&
bondIndex2
,
double
&
bondLength
)
const
{
bondIndex1
=
bonds
[
index
].
particle1
;
bondIndex2
=
bonds
[
index
].
particle2
;
bondLength
=
bonds
[
index
].
bondLength
;
}
ForceImpl
*
GBVIForce
::
createImpl
()
{
return
new
GBVIForceImpl
(
*
this
);
}
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