Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
d2365200
"wrappers/vscode:/vscode.git/clone" did not exist on "d5115033ba8d5ae9d93aa97008d63f269fdaf5f6"
Commit
d2365200
authored
Jun 17, 2011
by
Mark Friedrichs
Browse files
Update to files corruptedd in r2814
parent
a2674e83
Changes
2
Expand all
Show whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
407 additions
and
38 deletions
+407
-38
openmmapi/include/openmm/GBVIForce.h
openmmapi/include/openmm/GBVIForce.h
+284
-19
openmmapi/src/GBVIForce.cpp
openmmapi/src/GBVIForce.cpp
+123
-19
No files found.
openmmapi/include/openmm/GBVIForce.h
View file @
d2365200
This diff is collapsed.
Click to expand it.
openmmapi/src/GBVIForce.cpp
View file @
d2365200
Vim:
Warning:
Output
is
not
to
a
terminal
/* -------------------------------------------------------------------------- *
[
?
1049h
[
?
1h
=
[
1
;
59
r
[
?
12
;
25h
[
?
12l
[
?
25h
[
27
m
[
m
[
H
[
2
J
[
?
25l
[
59
;
1
H
"svn-commit.tmp"
15L
,
601
C
[
1
;
1
H
[
33
m
1
* OpenMM *
2
[
m
[
32
m
--
This
line
,
and
those
below
,
will
be
ignored
--
[
m
* -------------------------------------------------------------------------- *
[
33
m
3
* This is part of the OpenMM molecular simulation toolkit originating from *
4
[
m
[
1
m
[
35
mM
plugins
/
amoeba
/
platforms
/
cuda
/
src
/
AmoebaCudaKernelFactory
.
cpp
[
m
* Simbios, the NIH National Center for Physics-Based Simulation of *
[
33
m
5
[
m
[
1
m
[
35
mM
plugins
/
freeEnergy
/
platforms
/
reference
/
src
/
gbsa
/
CpuGBVISoftcore
.
cpp
[
m
* Biological Structures at Stanford, funded under the NIH Roadmap for *
[
33
m
6
[
m
[
1
m
[
35
mM
openmmapi
/
include
/
openmm
/
GBVIForce
.
h
[
m
* Medical Research, grant U54 GM072970. See https://simtk.org. *
[
33
m
7
[
m
[
1
m
[
35
mM
openmmapi
/
src
/
GBVIForce
.
cpp
[
m
* *
[
33
m
8
[
m
[
1
m
[
35
mM
olla
/
src
/
Platform
.
cpp
[
m
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
[
33
m
9
[
m
[
1
m
[
35
mM
platforms
/
opencl
/
src
/
OpenCLContext
.
h
[
m
* Authors: Peter Eastman *
[
33
m
10
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
CudaKernels
.
cpp
[
m
* Contributors: *
[
33
m
11
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
kernels
/
kCalculateGBVIBornSum
.
cu
[
m
* *
[
33
m
12
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
kernels
/
gputypes
.
h
[
m
* Permission is hereby granted, free of charge, to any person obtaining a *
[
33
m
13
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
kernels
/
cudatypes
.
h
[
m
* copy of this software and associated documentation files (the "Software"), *
[
33
m
14
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
kernels
/
kForces
.
cu
[
m
* to deal in the Software without restriction, including without limitation *
[
33
m
15
[
m
[
1
m
[
35
mM
platforms
/
cuda
/
src
/
kernels
/
gpu
.
cpp
[
m
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
[
1
m
[
34
m
~
[
17
;
1
H
~
[
18
;
1
H
~
[
19
;
1
H
~
[
20
;
1
H
~
[
21
;
1
H
~
[
22
;
1
H
~
[
23
;
1
H
~
[
24
;
1
H
~
[
25
;
1
H
~
[
26
;
1
H
~
[
27
;
1
H
~
[
28
;
1
H
~
[
29
;
1
H
~
[
30
;
1
H
~
[
31
;
1
H
~
[
32
;
1
H
~
[
33
;
1
H
~
[
34
;
1
H
~
[
35
;
1
H
~
[
36
;
1
H
~
[
37
;
1
H
~
[
38
;
1
H
~
[
39
;
1
H
~
[
40
;
1
H
~
[
41
;
1
H
~
[
42
;
1
H
~
[
43
;
1
H
~
[
44
;
1
H
~
[
45
;
1
H
~
[
46
;
1
H
~
[
47
;
1
H
~
[
48
;
1
H
~
[
49
;
1
H
~
[
50
;
1
H
~
[
51
;
1
H
~
[
52
;
1
H
~
[
53
;
1
H
~
[
54
;
1
H
~
[
55
;
1
H
~
[
56
;
1
H
~
[
57
;
1
H
~
[
58
;
1
H
~
[
m
[
59
;
217
H1
,
0
-
1
[
9
CAll
[
1
;
5
H
[
?
12l
[
?
25h
[
?
25l
[
59
;
1
H
[
K
[
59
;
1
H
:
[
?
12l
[
?
25h
q
!
[
?
25l
[
59
;
1
H
[
K
[
59
;
1
H
[
?
1l
>
[
?
12l
[
?
25h
[
?
1049l
* and/or sell copies of the Software, and to permit persons to whom the *
Log
message
unchanged
or
not
specified
* Software is furnished to do so, subject to the following conditions: *
a
)
bort
,
c
)
ontinue
,
e
)
dit
* *
* 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
);
}
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment