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tsoc
openmm
Commits
ff4827b4
"wrappers/vscode:/vscode.git/clone" did not exist on "bd6c5aa925f4cbe9319cd1530f9732f40407bf1e"
Commit
ff4827b4
authored
May 29, 2013
by
Lee-Ping
Browse files
Changed the variable type of anisotropic from int to bool.
parent
6f09ac01
Changes
2
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2 changed files
with
5 additions
and
4 deletions
+5
-4
openmmapi/include/openmm/MonteCarloBarostat.h
openmmapi/include/openmm/MonteCarloBarostat.h
+4
-3
openmmapi/src/MonteCarloBarostat.cpp
openmmapi/src/MonteCarloBarostat.cpp
+1
-1
No files found.
openmmapi/include/openmm/MonteCarloBarostat.h
View file @
ff4827b4
...
@@ -66,7 +66,7 @@ public:
...
@@ -66,7 +66,7 @@ public:
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
* @param anisotropic switch to determine whether anisotropic barostat (independent xyz-coordinate scaling) is turned on.
* @param anisotropic switch to determine whether anisotropic barostat (independent xyz-coordinate scaling) is turned on.
*/
*/
MonteCarloBarostat
(
double
defaultPressure
,
double
temperature
,
int
frequency
=
25
,
int
anisotropic
=
0
);
MonteCarloBarostat
(
double
defaultPressure
,
double
temperature
,
int
frequency
=
25
,
bool
anisotropic
=
0
);
/**
/**
* Get the default pressure acting on the system (in bar).
* Get the default pressure acting on the system (in bar).
*
*
...
@@ -84,7 +84,7 @@ public:
...
@@ -84,7 +84,7 @@ public:
/**
/**
* Set the switch which specifies whether anisotropic barostat is turned on. 1 = On, 0 = Off
* Set the switch which specifies whether anisotropic barostat is turned on. 1 = On, 0 = Off
*/
*/
void
setAnisotropic
(
int
aniso
)
{
void
setAnisotropic
(
bool
aniso
)
{
anisotropic
=
aniso
;
anisotropic
=
aniso
;
}
}
/**
/**
...
@@ -135,7 +135,8 @@ protected:
...
@@ -135,7 +135,8 @@ protected:
ForceImpl
*
createImpl
()
const
;
ForceImpl
*
createImpl
()
const
;
private:
private:
double
defaultPressure
,
temperature
;
double
defaultPressure
,
temperature
;
int
frequency
,
anisotropic
,
randomNumberSeed
;
int
frequency
,
randomNumberSeed
;
bool
anisotropic
;
double
GetTemperature
()
const
{
double
GetTemperature
()
const
{
return
temperature
;
return
temperature
;
...
...
openmmapi/src/MonteCarloBarostat.cpp
View file @
ff4827b4
...
@@ -35,7 +35,7 @@
...
@@ -35,7 +35,7 @@
using
namespace
OpenMM
;
using
namespace
OpenMM
;
MonteCarloBarostat
::
MonteCarloBarostat
(
double
defaultPressure
,
double
temperature
,
int
frequency
,
int
anisotropic
)
:
MonteCarloBarostat
::
MonteCarloBarostat
(
double
defaultPressure
,
double
temperature
,
int
frequency
,
bool
anisotropic
)
:
defaultPressure
(
defaultPressure
),
temperature
(
temperature
),
frequency
(
frequency
),
anisotropic
(
anisotropic
)
{
defaultPressure
(
defaultPressure
),
temperature
(
temperature
),
frequency
(
frequency
),
anisotropic
(
anisotropic
)
{
setRandomNumberSeed
((
int
)
time
(
NULL
));
setRandomNumberSeed
((
int
)
time
(
NULL
));
}
}
...
...
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