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tsoc
openmm
Commits
8be6e843
"vscode:/vscode.git/clone" did not exist on "3050314abd5317aed4b444ab382b1d53074ebe7a"
Commit
8be6e843
authored
Jun 10, 2015
by
Kyle Beauchamp
Browse files
Fix more integrators
parent
a2438509
Changes
4
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4 changed files
with
18 additions
and
10 deletions
+18
-10
openmmapi/src/BrownianIntegrator.cpp
openmmapi/src/BrownianIntegrator.cpp
+2
-0
plugins/drude/openmmapi/src/DrudeLangevinIntegrator.cpp
plugins/drude/openmmapi/src/DrudeLangevinIntegrator.cpp
+2
-0
plugins/drude/openmmapi/src/DrudeSCFIntegrator.cpp
plugins/drude/openmmapi/src/DrudeSCFIntegrator.cpp
+2
-0
plugins/rpmd/openmmapi/src/RPMDIntegrator.cpp
plugins/rpmd/openmmapi/src/RPMDIntegrator.cpp
+12
-10
No files found.
openmmapi/src/BrownianIntegrator.cpp
View file @
8be6e843
...
@@ -72,6 +72,8 @@ double BrownianIntegrator::computeKineticEnergy() {
...
@@ -72,6 +72,8 @@ double BrownianIntegrator::computeKineticEnergy() {
}
}
void
BrownianIntegrator
::
step
(
int
steps
)
{
void
BrownianIntegrator
::
step
(
int
steps
)
{
if
(
context
==
NULL
)
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
context
->
calcForcesAndEnergy
(
true
,
false
);
...
...
plugins/drude/openmmapi/src/DrudeLangevinIntegrator.cpp
View file @
8be6e843
...
@@ -89,6 +89,8 @@ double DrudeLangevinIntegrator::computeKineticEnergy() {
...
@@ -89,6 +89,8 @@ double DrudeLangevinIntegrator::computeKineticEnergy() {
}
}
void
DrudeLangevinIntegrator
::
step
(
int
steps
)
{
void
DrudeLangevinIntegrator
::
step
(
int
steps
)
{
if
(
context
==
NULL
)
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
context
->
calcForcesAndEnergy
(
true
,
false
);
...
...
plugins/drude/openmmapi/src/DrudeSCFIntegrator.cpp
View file @
8be6e843
...
@@ -86,6 +86,8 @@ double DrudeSCFIntegrator::computeKineticEnergy() {
...
@@ -86,6 +86,8 @@ double DrudeSCFIntegrator::computeKineticEnergy() {
}
}
void
DrudeSCFIntegrator
::
step
(
int
steps
)
{
void
DrudeSCFIntegrator
::
step
(
int
steps
)
{
if
(
context
==
NULL
)
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
context
->
calcForcesAndEnergy
(
true
,
false
);
...
...
plugins/rpmd/openmmapi/src/RPMDIntegrator.cpp
View file @
8be6e843
...
@@ -168,6 +168,8 @@ double RPMDIntegrator::computeKineticEnergy() {
...
@@ -168,6 +168,8 @@ double RPMDIntegrator::computeKineticEnergy() {
}
}
void
RPMDIntegrator
::
step
(
int
steps
)
{
void
RPMDIntegrator
::
step
(
int
steps
)
{
if
(
context
==
NULL
)
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
if
(
!
hasSetPosition
)
{
if
(
!
hasSetPosition
)
{
// Initialize the positions from the context.
// Initialize the positions from the context.
...
...
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