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tsoc
openmm
Commits
a85f524f
Commit
a85f524f
authored
Jun 29, 2009
by
Michael Sherman
Browse files
Simplified object type declarations requiring change to Fortran examples.
parent
e0dbe15b
Changes
2
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2 changed files
with
6 additions
and
6 deletions
+6
-6
examples/HelloArgonInFortran.f90
examples/HelloArgonInFortran.f90
+2
-2
examples/HelloSodiumChlorideInFortran.f90
examples/HelloSodiumChlorideInFortran.f90
+4
-4
No files found.
examples/HelloArgonInFortran.f90
View file @
a85f524f
...
@@ -35,7 +35,7 @@ PROGRAM HelloArgon
...
@@ -35,7 +35,7 @@ PROGRAM HelloArgon
! to recast the specific NonbondedForce to a general Force.)
! to recast the specific NonbondedForce to a general Force.)
call
OpenMM_System_create
(
system
)
call
OpenMM_System_create
(
system
)
call
OpenMM_NonbondedForce_create
(
nonbond
)
call
OpenMM_NonbondedForce_create
(
nonbond
)
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
nonbond
,
OpenMM_Force
(
null
()
)))
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
nonbond
,
OpenMM_Force
()))
! Create three atoms.
! Create three atoms.
call
OpenMM_Vec3Array_create
(
initPosInNm
,
3
)
call
OpenMM_Vec3Array_create
(
initPosInNm
,
3
)
...
@@ -54,7 +54,7 @@ PROGRAM HelloArgon
...
@@ -54,7 +54,7 @@ PROGRAM HelloArgon
! Let OpenMM Context choose best platform.
! Let OpenMM Context choose best platform.
call
OpenMM_Context_create
(
context
,
system
,
&
call
OpenMM_Context_create
(
context
,
system
,
&
transfer
(
verlet
,
OpenMM_Integrator
(
null
()
)))
transfer
(
verlet
,
OpenMM_Integrator
()))
call
OpenMM_Context_getPlatformName
(
context
,
platformName
)
call
OpenMM_Context_getPlatformName
(
context
,
platformName
)
print
"('REMARK Using OpenMM platform ', A)"
,
platformName
print
"('REMARK Using OpenMM platform ', A)"
,
platformName
...
...
examples/HelloSodiumChlorideInFortran.f90
View file @
a85f524f
...
@@ -202,8 +202,8 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
...
@@ -202,8 +202,8 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
! Convert specific force types to generic OpenMM_Force so that we can
! Convert specific force types to generic OpenMM_Force so that we can
! add them to the OpenMM_System.
! add them to the OpenMM_System.
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
nonbond
,
OpenMM_Force
(
null
()
)))
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
nonbond
,
OpenMM_Force
()))
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
gbsa
,
OpenMM_Force
(
null
()
)))
ix
=
OpenMM_System_addForce
(
system
,
transfer
(
gbsa
,
OpenMM_Force
()))
! Specify dielectrics for GBSA implicit solvation.
! Specify dielectrics for GBSA implicit solvation.
call
OpenMM_GBSAOBCForce_setSolventDielectric
(
gbsa
,
SolventDielectric
)
call
OpenMM_GBSAOBCForce_setSolventDielectric
(
gbsa
,
SolventDielectric
)
...
@@ -246,7 +246,7 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
...
@@ -246,7 +246,7 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
! Convert LangevinIntegrator to generic Integrator type for this call.
! Convert LangevinIntegrator to generic Integrator type for this call.
call
OpenMM_Context_create
(
context
,
system
,
&
call
OpenMM_Context_create
(
context
,
system
,
&
transfer
(
langevin
,
OpenMM_Integrator
(
null
()
)))
transfer
(
langevin
,
OpenMM_Integrator
()))
call
OpenMM_Context_setPositions
(
context
,
initialPosInNm
)
call
OpenMM_Context_setPositions
(
context
,
initialPosInNm
)
! Get the platform name to return.
! Get the platform name to return.
...
@@ -257,7 +257,7 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
...
@@ -257,7 +257,7 @@ SUBROUTINE myInitializeOpenMM(ommHandle, platformName)
call
OpenMM_RuntimeObjects_create
(
omm
)
call
OpenMM_RuntimeObjects_create
(
omm
)
call
OpenMM_RuntimeObjects_setSystem
(
omm
,
system
)
call
OpenMM_RuntimeObjects_setSystem
(
omm
,
system
)
call
OpenMM_RuntimeObjects_setIntegrator
(
omm
,
&
call
OpenMM_RuntimeObjects_setIntegrator
(
omm
,
&
transfer
(
langevin
,
OpenMM_Integrator
(
null
()
)))
transfer
(
langevin
,
OpenMM_Integrator
()))
call
OpenMM_RuntimeObjects_setContext
(
omm
,
context
)
call
OpenMM_RuntimeObjects_setContext
(
omm
,
context
)
ommHandle
=
transfer
(
omm
,
ommHandle
)
ommHandle
=
transfer
(
omm
,
ommHandle
)
END
SUBROUTINE
END
SUBROUTINE
...
...
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