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tsoc
openmm
Commits
cf9795e8
Commit
cf9795e8
authored
Nov 02, 2015
by
Peter Eastman
Browse files
Added Context::getParameters()
parent
f680718e
Changes
2
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2 changed files
with
11 additions
and
2 deletions
+11
-2
openmmapi/include/openmm/Context.h
openmmapi/include/openmm/Context.h
+6
-1
openmmapi/src/Context.cpp
openmmapi/src/Context.cpp
+5
-1
No files found.
openmmapi/include/openmm/Context.h
View file @
cf9795e8
...
@@ -9,7 +9,7 @@
...
@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* *
* Portions copyright (c) 2008-201
3
Stanford University and the Authors. *
* Portions copyright (c) 2008-201
5
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Authors: Peter Eastman *
* Contributors: *
* Contributors: *
* *
* *
...
@@ -165,6 +165,11 @@ public:
...
@@ -165,6 +165,11 @@ public:
* @param randomSeed the random number seed to use when selecting velocities
* @param randomSeed the random number seed to use when selecting velocities
*/
*/
void
setVelocitiesToTemperature
(
double
temperature
,
int
randomSeed
=
osrngseed
());
void
setVelocitiesToTemperature
(
double
temperature
,
int
randomSeed
=
osrngseed
());
/**
* Get all adjustable parameters that have been defined by Force objects in the System, along
* with their current values.
*/
const
std
::
map
<
std
::
string
,
double
>&
getParameters
()
const
;
/**
/**
* Get the value of an adjustable parameter defined by a Force object in the System.
* Get the value of an adjustable parameter defined by a Force object in the System.
*
*
...
...
openmmapi/src/Context.cpp
View file @
cf9795e8
...
@@ -6,7 +6,7 @@
...
@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* *
* Portions copyright (c) 2008-201
3
Stanford University and the Authors. *
* Portions copyright (c) 2008-201
5
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Authors: Peter Eastman *
* Contributors: *
* Contributors: *
* *
* *
...
@@ -201,6 +201,10 @@ void Context::setVelocitiesToTemperature(double temperature, int randomSeed) {
...
@@ -201,6 +201,10 @@ void Context::setVelocitiesToTemperature(double temperature, int randomSeed) {
impl
->
applyVelocityConstraints
(
1e-5
);
impl
->
applyVelocityConstraints
(
1e-5
);
}
}
const
map
<
string
,
double
>&
Context
::
getParameters
()
const
{
return
impl
->
getParameters
();
}
double
Context
::
getParameter
(
const
string
&
name
)
const
{
double
Context
::
getParameter
(
const
string
&
name
)
const
{
return
impl
->
getParameter
(
name
);
return
impl
->
getParameter
(
name
);
}
}
...
...
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