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tsoc
openmm
Commits
675d1c10
"plugins/vscode:/vscode.git/clone" did not exist on "c456dd54e130151bafe3d5f635ca135ab0c018db"
Commit
675d1c10
authored
Feb 22, 2011
by
Mark Friedrichs
Browse files
Added const to signature for input vectors
parent
e34f0b33
Changes
4
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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
...
...
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