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tsoc
openmm
Commits
1b245565
Commit
1b245565
authored
Sep 22, 2014
by
Robert McGibbon
Browse files
Fix to compile
parent
a162c89e
Changes
3
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3 changed files
with
6 additions
and
4 deletions
+6
-4
openmmapi/include/openmm/CustomIntegrator.h
openmmapi/include/openmm/CustomIntegrator.h
+1
-1
openmmapi/src/CustomIntegrator.cpp
openmmapi/src/CustomIntegrator.cpp
+4
-3
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-0
No files found.
openmmapi/include/openmm/CustomIntegrator.h
View file @
1b245565
...
@@ -308,7 +308,7 @@ public:
...
@@ -308,7 +308,7 @@ public:
* @param name the name of the variable to get
* @param name the name of the variable to get
* @return the current value of the parameter
* @return the current value of the parameter
*/
*/
double
getGlobalVariableByName
(
const
std
::
string
&
name
);
double
getGlobalVariableByName
(
const
std
::
string
&
name
)
const
;
/**
/**
* Set the value of a global variable.
* Set the value of a global variable.
*
*
...
...
openmmapi/src/CustomIntegrator.cpp
View file @
1b245565
...
@@ -125,7 +125,7 @@ double CustomIntegrator::getGlobalVariable(int index) const {
...
@@ -125,7 +125,7 @@ double CustomIntegrator::getGlobalVariable(int index) const {
}
}
double
CustomIntegrator
::
getGlobalVariableByName
(
const
string
&
name
)
const
{
double
CustomIntegrator
::
getGlobalVariableByName
(
const
string
&
name
)
const
{
for
(
int
i
=
0
;
i
<
(
int
)
globalNames
.
size
();
i
++
)
for
(
int
i
=
0
;
i
<
(
int
)
globalNames
.
size
();
i
++
)
{
if
(
name
==
globalNames
[
i
])
{
if
(
name
==
globalNames
[
i
])
{
return
getGlobalVariable
(
i
);
return
getGlobalVariable
(
i
);
}
}
...
@@ -145,11 +145,12 @@ void CustomIntegrator::setGlobalVariable(int index, double value) {
...
@@ -145,11 +145,12 @@ void CustomIntegrator::setGlobalVariable(int index, double value) {
}
}
void
CustomIntegrator
::
setGlobalVariableByName
(
const
string
&
name
,
double
value
)
{
void
CustomIntegrator
::
setGlobalVariableByName
(
const
string
&
name
,
double
value
)
{
for
(
int
i
=
0
;
i
<
(
int
)
globalNames
.
size
();
i
++
)
for
(
int
i
=
0
;
i
<
(
int
)
globalNames
.
size
();
i
++
)
{
if
(
name
==
globalNames
[
i
])
{
if
(
name
==
globalNames
[
i
])
{
setGlobalVariable
(
i
,
value
);
setGlobalVariable
(
i
,
value
);
return
;
return
;
}
}
}
throw
OpenMMException
(
"Illegal global variable name: "
+
name
);
throw
OpenMMException
(
"Illegal global variable name: "
+
name
);
}
}
...
@@ -162,7 +163,7 @@ void CustomIntegrator::getPerDofVariable(int index, vector<Vec3>& values) const
...
@@ -162,7 +163,7 @@ void CustomIntegrator::getPerDofVariable(int index, vector<Vec3>& values) const
}
}
void
CustomIntegrator
::
getPerDofVariableByName
(
const
string
&
name
,
vector
<
Vec3
>&
values
)
const
{
void
CustomIntegrator
::
getPerDofVariableByName
(
const
string
&
name
,
vector
<
Vec3
>&
values
)
const
{
for
(
int
i
=
0
;
i
<
(
int
)
perDofNames
.
size
();
i
++
)
for
(
int
i
=
0
;
i
<
(
int
)
perDofNames
.
size
();
i
++
)
{
if
(
name
==
perDofNames
[
i
])
{
if
(
name
==
perDofNames
[
i
])
{
getPerDofVariable
(
i
,
values
);
getPerDofVariable
(
i
,
values
);
return
;
return
;
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
1b245565
...
@@ -161,6 +161,7 @@ UNITS = {
...
@@ -161,6 +161,7 @@ UNITS = {
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"*"
,
"getFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"*"
,
"getGlobalVariable"
)
:
(
None
,
()),
(
"*"
,
"getGlobalVariable"
)
:
(
None
,
()),
(
"*"
,
"getGlobalVariableByName"
)
:
(
None
,
()),
(
"*"
,
"getIntegrator"
)
:
(
None
,
()),
(
"*"
,
"getIntegrator"
)
:
(
None
,
()),
(
"*"
,
"getMapParameters"
)
:
(
None
,
()),
(
"*"
,
"getMapParameters"
)
:
(
None
,
()),
(
"*"
,
"getName"
)
:
(
None
,
()),
(
"*"
,
"getName"
)
:
(
None
,
()),
...
...
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