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tsoc
openmm
Commits
0eb5bc0e
"platforms/vscode:/vscode.git/clone" did not exist on "aa6abbbe49da513f85e2dfcbe05dfdb52ad02878"
Unverified
Commit
0eb5bc0e
authored
May 09, 2022
by
Peter Eastman
Committed by
GitHub
May 09, 2022
Browse files
Made getCollectiveVariableValues() const (#3599)
parent
e9b8b6a2
Changes
5
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5 changed files
with
7 additions
and
7 deletions
+7
-7
openmmapi/include/openmm/CustomCVForce.h
openmmapi/include/openmm/CustomCVForce.h
+1
-1
openmmapi/include/openmm/Force.h
openmmapi/include/openmm/Force.h
+2
-2
openmmapi/include/openmm/internal/ForceImpl.h
openmmapi/include/openmm/internal/ForceImpl.h
+1
-1
openmmapi/src/CustomCVForce.cpp
openmmapi/src/CustomCVForce.cpp
+1
-1
openmmapi/src/Force.cpp
openmmapi/src/Force.cpp
+2
-2
No files found.
openmmapi/include/openmm/CustomCVForce.h
View file @
0eb5bc0e
...
@@ -238,7 +238,7 @@ public:
...
@@ -238,7 +238,7 @@ public:
* @param[out] values the values of the collective variables are computed and
* @param[out] values the values of the collective variables are computed and
* stored into this
* stored into this
*/
*/
void
getCollectiveVariableValues
(
Context
&
context
,
std
::
vector
<
double
>&
values
);
void
getCollectiveVariableValues
(
Context
&
context
,
std
::
vector
<
double
>&
values
)
const
;
/**
/**
* Get the inner Context used for evaluating collective variables.
* Get the inner Context used for evaluating collective variables.
*
*
...
...
openmmapi/include/openmm/Force.h
View file @
0eb5bc0e
...
@@ -108,7 +108,7 @@ protected:
...
@@ -108,7 +108,7 @@ protected:
/**
/**
* Get the ForceImpl corresponding to this Force in a Context.
* Get the ForceImpl corresponding to this Force in a Context.
*/
*/
ForceImpl
&
getImplInContext
(
Context
&
context
);
ForceImpl
&
getImplInContext
(
Context
&
context
)
const
;
/**
/**
* Get a const reference to the ForceImpl corresponding to this Force in a Context.
* Get a const reference to the ForceImpl corresponding to this Force in a Context.
*/
*/
...
@@ -116,7 +116,7 @@ protected:
...
@@ -116,7 +116,7 @@ protected:
/**
/**
* Get the ContextImpl corresponding to a Context.
* Get the ContextImpl corresponding to a Context.
*/
*/
ContextImpl
&
getContextImpl
(
Context
&
context
);
ContextImpl
&
getContextImpl
(
Context
&
context
)
const
;
private:
private:
int
forceGroup
;
int
forceGroup
;
std
::
string
name
;
std
::
string
name
;
...
...
openmmapi/include/openmm/internal/ForceImpl.h
View file @
0eb5bc0e
...
@@ -116,7 +116,7 @@ protected:
...
@@ -116,7 +116,7 @@ protected:
/**
/**
* Get the ContextImpl corresponding to a Context.
* Get the ContextImpl corresponding to a Context.
*/
*/
ContextImpl
&
getContextImpl
(
Context
&
context
)
{
ContextImpl
&
getContextImpl
(
Context
&
context
)
const
{
return
context
.
getImpl
();
return
context
.
getImpl
();
}
}
};
};
...
...
openmmapi/src/CustomCVForce.cpp
View file @
0eb5bc0e
...
@@ -140,7 +140,7 @@ const string& CustomCVForce::getTabulatedFunctionName(int index) const {
...
@@ -140,7 +140,7 @@ const string& CustomCVForce::getTabulatedFunctionName(int index) const {
return
functions
[
index
].
name
;
return
functions
[
index
].
name
;
}
}
void
CustomCVForce
::
getCollectiveVariableValues
(
Context
&
context
,
vector
<
double
>&
values
)
{
void
CustomCVForce
::
getCollectiveVariableValues
(
Context
&
context
,
vector
<
double
>&
values
)
const
{
dynamic_cast
<
CustomCVForceImpl
&>
(
getImplInContext
(
context
)).
getCollectiveVariableValues
(
getContextImpl
(
context
),
values
);
dynamic_cast
<
CustomCVForceImpl
&>
(
getImplInContext
(
context
)).
getCollectiveVariableValues
(
getContextImpl
(
context
),
values
);
}
}
...
...
openmmapi/src/Force.cpp
View file @
0eb5bc0e
...
@@ -76,7 +76,7 @@ bool Force::usesPeriodicBoundaryConditions() const {
...
@@ -76,7 +76,7 @@ bool Force::usesPeriodicBoundaryConditions() const {
throw
OpenMMException
(
"usesPeriodicBoundaryConditions is not implemented"
);
throw
OpenMMException
(
"usesPeriodicBoundaryConditions is not implemented"
);
}
}
ForceImpl
&
Force
::
getImplInContext
(
Context
&
context
)
{
ForceImpl
&
Force
::
getImplInContext
(
Context
&
context
)
const
{
for
(
auto
impl
:
context
.
getImpl
().
getForceImpls
())
for
(
auto
impl
:
context
.
getImpl
().
getForceImpls
())
if
(
&
impl
->
getOwner
()
==
this
)
if
(
&
impl
->
getOwner
()
==
this
)
return
*
impl
;
return
*
impl
;
...
@@ -90,6 +90,6 @@ const ForceImpl& Force::getImplInContext(const Context& context) const {
...
@@ -90,6 +90,6 @@ const ForceImpl& Force::getImplInContext(const Context& context) const {
throw
OpenMMException
(
"getImplInContext: This Force is not present in the Context"
);
throw
OpenMMException
(
"getImplInContext: This Force is not present in the Context"
);
}
}
ContextImpl
&
Force
::
getContextImpl
(
Context
&
context
)
{
ContextImpl
&
Force
::
getContextImpl
(
Context
&
context
)
const
{
return
context
.
getImpl
();
return
context
.
getImpl
();
}
}
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