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tsoc
openmm
Commits
8b2fd81f
"plugins/vscode:/vscode.git/clone" did not exist on "2bdb84bdcdd7ff0bdf9b42dd01bf3471123a31e4"
Commit
8b2fd81f
authored
Feb 22, 2011
by
Mark Friedrichs
Browse files
Added const to signature for input vectors
parent
675d1c10
Changes
4
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4 changed files
with
6 additions
and
6 deletions
+6
-6
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaTorsionForce.cpp
plugins/amoeba/openmmapi/src/AmoebaTorsionForce.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp
+1
-1
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
+1
-1
No files found.
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @
8b2fd81f
...
...
@@ -144,7 +144,7 @@ void AmoebaMultipoleForce::setEwaldErrorTolerance(double tol) {
ewaldErrorTol
=
tol
;
}
int
AmoebaMultipoleForce
::
addParticle
(
double
charge
,
std
::
vector
<
double
>&
molecularDipole
,
std
::
vector
<
double
>&
molecularQuadrupole
,
int
axisType
,
int
AmoebaMultipoleForce
::
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
)
{
multipoles
.
push_back
(
MultipoleInfo
(
charge
,
molecularDipole
,
molecularQuadrupole
,
axisType
,
multipoleAtomZ
,
multipoleAtomX
,
multipoleAtomY
,
thole
,
dampingFactor
,
polarity
));
return
multipoles
.
size
()
-
1
;
...
...
@@ -180,7 +180,7 @@ void AmoebaMultipoleForce::getMultipoleParameters(int index, double& charge, std
polarity
=
multipoles
[
index
].
polarity
;
}
void
AmoebaMultipoleForce
::
setMultipoleParameters
(
int
index
,
double
charge
,
std
::
vector
<
double
>&
molecularDipole
,
std
::
vector
<
double
>&
molecularQuadrupole
,
void
AmoebaMultipoleForce
::
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
)
{
multipoles
[
index
].
charge
=
charge
;
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionForce.cpp
View file @
8b2fd81f
...
...
@@ -40,7 +40,7 @@ AmoebaTorsionForce::AmoebaTorsionForce() {
}
int
AmoebaTorsionForce
::
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
)
{
torsions
.
push_back
(
TorsionInfo
(
particle1
,
particle2
,
particle3
,
particle4
,
torsion1
,
torsion2
,
torsion3
));
return
torsions
.
size
()
-
1
;
}
...
...
@@ -64,7 +64,7 @@ void AmoebaTorsionForce::getTorsionParameters(int index, int& particle1, int& pa
}
void
AmoebaTorsionForce
::
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
)
{
torsions
[
index
].
particle1
=
particle1
;
torsions
[
index
].
particle2
=
particle2
;
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp
View file @
8b2fd81f
...
...
@@ -72,7 +72,7 @@ const TorsionTorsionGrid& AmoebaTorsionTorsionForce::getTorsionTorsionGrid(int i
return
torsionTorsionGrids
[
index
].
getTorsionTorsionGrid
();
}
void
AmoebaTorsionTorsionForce
::
setTorsionTorsionGrid
(
int
index
,
TorsionTorsionGrid
&
grid
)
{
void
AmoebaTorsionTorsionForce
::
setTorsionTorsionGrid
(
int
index
,
const
TorsionTorsionGrid
&
grid
)
{
if
(
index
>=
torsionTorsionGrids
.
size
()
){
torsionTorsionGrids
.
resize
(
index
+
1
);
}
...
...
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
View file @
8b2fd81f
...
...
@@ -80,7 +80,7 @@ const std::string& AmoebaVdwForce::getEpsilonCombiningRule( void ) const {
return
epsilonCombiningRule
;
}
void
AmoebaVdwForce
::
setParticleExclusions
(
int
particleIndex
,
std
::
vector
<
int
>&
inputExclusions
)
{
void
AmoebaVdwForce
::
setParticleExclusions
(
int
particleIndex
,
const
std
::
vector
<
int
>&
inputExclusions
)
{
if
(
exclusions
.
size
()
<
parameters
.
size
()
){
exclusions
.
resize
(
parameters
.
size
()
);
...
...
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