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
675d1c10
Commit
675d1c10
authored
Feb 22, 2011
by
Mark Friedrichs
Browse files
Added const to signature for input vectors
parent
e34f0b33
Changes
4
Show whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
9 additions
and
9 deletions
+9
-9
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
...ns/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
+3
-3
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionForce.h
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionForce.h
+4
-4
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h
...oeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h
+1
-1
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
+1
-1
No files found.
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @
675d1c10
...
...
@@ -171,7 +171,7 @@ public:
*
* @return the index of the particle that was added
*/
int
addParticle
(
double
charge
,
std
::
vector
<
double
>&
molecularDipole
,
std
::
vector
<
double
>&
molecularQuadrupole
,
int
axisType
,
int
addParticle
(
double
charge
,
const
std
::
vector
<
double
>&
molecularDipole
,
const
std
::
vector
<
double
>&
molecularQuadrupole
,
int
axisType
,
int
multipoleAtomZ
,
int
multipoleAtomX
,
int
multipoleAtomY
,
double
thole
,
double
dampingFactor
,
double
polarity
);
/**
...
...
@@ -205,7 +205,7 @@ public:
* @param multipoleAtomY index of second atom used in constructing lab<->molecular frames
* @param polarity polarity parameter
*/
void
setMultipoleParameters
(
int
index
,
double
charge
,
std
::
vector
<
double
>&
molecularDipole
,
std
::
vector
<
double
>&
molecularQuadrupole
,
void
setMultipoleParameters
(
int
index
,
double
charge
,
const
std
::
vector
<
double
>&
molecularDipole
,
const
std
::
vector
<
double
>&
molecularQuadrupole
,
int
axisType
,
int
multipoleAtomZ
,
int
multipoleAtomX
,
int
multipoleAtomY
,
double
thole
,
double
dampingFactor
,
double
polarity
);
/**
...
...
@@ -357,7 +357,7 @@ public:
}
MultipoleInfo
(
double
charge
,
std
::
vector
<
double
>&
inputMolecularDipole
,
std
::
vector
<
double
>&
inputMolecularQuadrupole
,
MultipoleInfo
(
double
charge
,
const
std
::
vector
<
double
>&
inputMolecularDipole
,
const
std
::
vector
<
double
>&
inputMolecularQuadrupole
,
int
axisType
,
int
multipoleAtomZ
,
int
multipoleAtomX
,
int
multipoleAtomY
,
double
thole
,
double
dampingFactor
,
double
polarity
)
:
charge
(
charge
),
axisType
(
axisType
),
multipoleAtomZ
(
multipoleAtomZ
),
multipoleAtomX
(
multipoleAtomX
),
multipoleAtomY
(
multipoleAtomY
),
thole
(
thole
),
dampingFactor
(
dampingFactor
),
polarity
(
polarity
)
{
...
...
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionForce.h
View file @
675d1c10
...
...
@@ -75,7 +75,7 @@ public:
* @return the index of the torsion that was added
*/
int
addTorsion
(
int
particle1
,
int
particle2
,
int
particle3
,
int
particle4
,
std
::
vector
<
double
>&
torsion1
,
std
::
vector
<
double
>&
torsion2
,
std
::
vector
<
double
>&
torsion3
);
const
std
::
vector
<
double
>&
torsion1
,
const
std
::
vector
<
double
>&
torsion2
,
const
std
::
vector
<
double
>&
torsion3
);
/**
* Get the force field parameters for a torsion term.
...
...
@@ -105,7 +105,7 @@ public:
* @param torsion3 the vector of torsion params for third index (amplitude, phase, fold)
*/
void
setTorsionParameters
(
int
index
,
int
particle1
,
int
particle2
,
int
particle3
,
int
particle4
,
std
::
vector
<
double
>&
torsion1
,
std
::
vector
<
double
>&
torsion2
,
std
::
vector
<
double
>&
torsion3
);
const
std
::
vector
<
double
>&
torsion1
,
const
std
::
vector
<
double
>&
torsion2
,
const
std
::
vector
<
double
>&
torsion3
);
protected:
ForceImpl
*
createImpl
();
...
...
@@ -153,7 +153,7 @@ public:
particle1
=
particle2
=
particle3
=
particle4
=
-
1
;
_initialize
();
}
TorsionInfo
(
int
particle1
,
int
particle2
,
int
particle3
,
int
particle4
,
std
::
vector
<
double
>&
torsion1
,
std
::
vector
<
double
>&
torsion2
,
std
::
vector
<
double
>&
torsion3
)
:
TorsionInfo
(
int
particle1
,
int
particle2
,
int
particle3
,
int
particle4
,
const
std
::
vector
<
double
>&
torsion1
,
const
std
::
vector
<
double
>&
torsion2
,
const
std
::
vector
<
double
>&
torsion3
)
:
particle1
(
particle1
),
particle2
(
particle2
),
particle3
(
particle3
),
particle4
(
particle4
)
{
if
(
torsion1
.
size
()
!=
AmoebaTorsionForce
::
ParametersPerTorsion
){
...
...
@@ -181,7 +181,7 @@ public:
torsionParameters
[
2
][
ii
]
=
torsion3
[
ii
];
}
}
int
copyTorsionParameter
(
int
index
,
std
::
vector
<
double
>&
torsionParameter
)
{
int
copyTorsionParameter
(
int
index
,
const
std
::
vector
<
double
>&
torsionParameter
)
{
if
(
torsionParameter
.
size
()
!=
AmoebaTorsionForce
::
ParametersPerTorsion
){
char
buffer
[
1024
];
...
...
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h
View file @
675d1c10
...
...
@@ -133,7 +133,7 @@ public:
* grid[x][y][5] = dfd(xy) value
*/
//void setTorsionTorsionGrid(int index, TorsionTorsionGrid& grid );
void
setTorsionTorsionGrid
(
int
index
,
std
::
vector
<
std
::
vector
<
std
::
vector
<
double
>
>
>&
grid
);
void
setTorsionTorsionGrid
(
int
index
,
const
std
::
vector
<
std
::
vector
<
std
::
vector
<
double
>
>
>&
grid
);
protected:
ForceImpl
*
createImpl
();
...
...
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
View file @
675d1c10
...
...
@@ -133,7 +133,7 @@ public:
* @param particleIndex particle index
* @param exclusions output vector of exclusions
*/
void
setParticleExclusions
(
int
particleIndex
,
std
::
vector
<
int
>&
exclusions
);
void
setParticleExclusions
(
int
particleIndex
,
const
std
::
vector
<
int
>&
exclusions
);
/**
* Get exclusions for specified particle
...
...
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