Checkin CMake for building the C wrappers. Checkin first attempt at Fortran 95...

Checkin CMake for building the C wrappers. Checkin first attempt at Fortran 95 interface in the form of an OpenMM module. I don't know any way to build this with CMake.

examples/wrappers/CMakeLists.txt

+# Build a C wrapper for OpenMM
+
+
+# Should rebuild this if anything changes, but here we're
+# just listing the local cpp and h files as dependencies.
+ADD_LIBRARY(${OpenMM_CWRAPPER_LIB}  STATIC 
+	OpenMM_CWrapper.cpp OpenMM_CWrapper.h) 	
+
+SET_TARGET_PROPERTIES(${OpenMM_CWRAPPER_LIB} PROPERTIES
+	PROJECT_LABEL "Example - C Wrapper")
+
+# Don't install yet
+#INSTALL_TARGETS(/lib${LIB64}/plugins 
+#                RUNTIME_DIRECTORY /lib${LIB64}/plugins
+#                ${OpenMM_CWRAPPER_LIB})
+
+
+
+
+
+
+

examples/wrappers/openmm.f90

+! Define two modules
+!    OpenMM_Types
+!    OpenMM
+! Only OpenMM need be imported into programs since
+! it will include OpenMM_Types also.
+
+module OpenMM_Types
+    implicit none
+    type OpenMM_System
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_Context
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_State
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_Vec3Array
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_String
+        character, pointer :: handle => NULL()
+    end type
+    ! This is the generic Force type. Each concrete Force type should
+    ! be able to convert itself to this type.
+    type OpenMM_Force
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_NonbondedForce
+        character, pointer :: handle => NULL()
+    end type
+    ! This is the generic Integrator type. Each concrete Integrator type should
+    ! be able to convert itself to this type.
+    type OpenMM_Integrator
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_VerletIntegrator
+        character, pointer :: handle => NULL()
+    end type
+    type OpenMM_LangevinIntegrator
+        character, pointer :: handle => NULL()
+    end type
+
+    ! OpenMM::State enumerations
+    integer OpenMM_State_Positions, OpenMM_State_Velocities
+    integer OpenMM_State_Forces, OpenMM_State_Energy
+    integer OpenMM_State_Parameters
+    parameter(OpenMM_State_Positions=1, OpenMM_State_Velocities=2)
+    parameter(OpenMM_State_Forces=4, OpenMM_State_Energy=8)
+    parameter(OpenMM_State_Parameters=16)
+
+    !OpenMM::NonbondedForce enumerations
+    integer OpenMM_NonbondedForce_NoCutoff, OpenMM_NonbondedForce_CutoffNonPeriodic
+    integer OpenMM_NonbondedForce_CutoffPeriodic, OpenMM_NonbondedForce_Ewald
+    parameter(OpenMM_NonbondedForce_NoCutoff=0, OpenMM_NonbondedForce_CutoffNonPeriodic=1)
+    parameter(OpenMM_NonbondedForce_CutoffPeriodic=2, OpenMM_NonbondedForce_Ewald=3)
+
+    !OpenMM units conversion constants
+    real*8 OpenMM_NmPerAngstrom, OpenMM_AngstromsPerNm, OpenMM_PsPerFs, OpenMM_FsPerPs
+    real*8 OpenMM_KJPerKcal, OpenMM_KcalPerKJ, OpenMM_RadiansPerDegree, OpenMM_DegreesPerRadian
+    real*8 OpenMM_SigmaPerVdwRadius
+    parameter(OpenMM_NmPerAngstrom=0.1, OpenMM_AngstromsPerNm=10.0)
+    parameter(OpenMM_PsPerFs=0.001, OpenMM_FsPerPs=1000.0)
+    parameter(OpenMM_KJPerKcal=4.184, OpenMM_KcalPerKJ=1.0/4.184)
+    parameter(OpenMM_RadiansPerDegree=3.1415926535897932385/180.0)
+    parameter(OpenMM_DegreesPerRadian=180.0/3.1415926535897932385)
+    parameter(OpenMM_SigmaPerVdwRadius=1.78179743628068)
+
+end module OpenMM_Types
+
+module OpenMM
+    use OpenMM_Types
+    interface
+        ! OpenMM_Vec3Array is an interface to the std::vector<Vec3>
+        ! arrays used in various contexts by OpenMM. It is not the
+        ! same as a Fortran array of Vec3s would be.
+        subroutine OpenMM_Vec3Array_create(array, n)
+        use OpenMM_Types
+        type (OpenMM_Vec3Array) array
+        integer n
+        end
+        function OpenMM_Vec3Array_size(array)
+        use OpenMM_Types
+        integer OpenMM_Vec3Array_size
+        type (OpenMM_Vec3Array) array
+        end
+        subroutine OpenMM_Vec3Array_resize(array, n)
+        use OpenMM_Types
+        type (OpenMM_Vec3Array) array
+        integer n
+        end
+        subroutine OpenMM_Vec3Array_destroy(array)
+        use OpenMM_Types
+        type (OpenMM_Vec3Array) array
+        end
+        subroutine OpenMM_Vec3Array_append(array, v3)
+        use OpenMM_Types
+        type (OpenMM_Vec3Array) array
+        real*8 v3(3)
+        end
+        subroutine OpenMM_Vec3Array_get(array, i, v3)
+        use OpenMM_Types
+        type (OpenMM_Vec3Array) array
+        integer*4 i
+        real*8 v3(3)
+        end
+
+        ! OpenMM_String is an interface to std::string, with some
+        ! crude ability to copy from and out to fixed-size Fortran
+        ! character arrays (with blank padding).
+        subroutine OpenMM_String_create(string, initVal)
+        use OpenMM_Types
+        type (OpenMM_String) string
+        character(*) initVal
+        end
+        subroutine OpenMM_String_destroy(string)
+        use OpenMM_Types
+        type (OpenMM_String) string
+        end
+        function OpenMM_String_length(string)
+        use OpenMM_Types
+        integer OpenMM_String_length
+        type (OpenMM_String) string
+        end
+        subroutine OpenMM_String_get(string, fstring)
+        use OpenMM_Types
+        type (OpenMM_String) string
+        character(*) fstring
+        end
+        subroutine OpenMM_String_set(string, fstring)
+        use OpenMM_Types
+        type (OpenMM_String) string
+        character(*) fstring
+        end
+        
+
+        ! OpenMM::Platform
+        subroutine OpenMM_Platform_loadPluginsFromDirectory(dirName)
+        use OpenMM_Types
+        type (OpenMM_String) dirName
+        end
+        subroutine OpenMM_Platform_getDefaultPluginsDirectory(dirName)
+        use OpenMM_Types
+        type (OpenMM_String) dirName
+        end
+
+        ! OpenMM::System
+        subroutine OpenMM_System_create(system)
+        use OpenMM_Types
+        type (OpenMM_System) system
+        end
+        subroutine OpenMM_System_destroy(system)
+        use OpenMM_Types
+        type (OpenMM_System) system
+        end
+        subroutine OpenMM_System_addForce(system, force)
+        use OpenMM_Types
+        type (OpenMM_System) system
+        type (OpenMM_Force) force
+        end
+        subroutine OpenMM_System_addParticle(system, mass)
+        use OpenMM_Types
+        type (OpenMM_System) system
+        real*8 mass
+        end
+  
+        ! OpenMM::NonbondedForce
+        subroutine OpenMM_NonbondedForce_create(nonbond)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        end
+        subroutine OpenMM_NonbondedForce_destroy(nonbond)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        end
+        subroutine OpenMM_NonbondedForce_asForce(nonbond, force)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        type (OpenMM_Force)          force
+        end
+        subroutine OpenMM_NonbondedForce_setNonbondedMethod(nonbond, method)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        integer method
+        end
+        subroutine OpenMM_NonbondedForce_setCutoffDistance(nonbond, distanceInNm)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        real*8 distanceInNm
+        end
+        subroutine OpenMM_NonbondedForce_setPeriodicBoxVectors(nonbond, a, b, c)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        real*8 a(3), b(3), c(3)
+        end
+        subroutine OpenMM_NonbondedForce_addParticle(nonbond, charge, sigmaInNm, vdwEnergyInKJ)
+        use OpenMM_Types
+        type (OpenMM_NonbondedForce) nonbond
+        real*8 charge, sigmaInNm, vdwEnergyInKJ
+        end
+
+        ! OpenMM::Integrator
+        subroutine OpenMM_Integrator_step(integrator, numSteps)
+        use OpenMM_Types
+        type (OpenMM_Integrator) integrator
+        integer*4 numSteps
+        end
+        subroutine OpenMM_Integrator_destroy(integrator)
+        use OpenMM_Types
+        type (OpenMM_Integrator) integrator
+        end
+
+        ! OpenMM::VerletIntegrator
+        subroutine OpenMM_VerletIntegrator_create(verlet, stepSzInPs)
+        use OpenMM_Types
+        type (OpenMM_VerletIntegrator) verlet
+        real*8 stepSzInPs
+        end
+        subroutine OpenMM_VerletIntegrator_destroy(verlet)
+        use OpenMM_Types
+        type (OpenMM_VerletIntegrator) verlet
+        end
+        subroutine OpenMM_VerletIntegrator_asIntegrator(verlet, integ)
+        use OpenMM_Types
+        type (OpenMM_VerletIntegrator) verlet
+        type (OpenMM_Integrator)       integ
+        end
+        subroutine OpenMM_VerletIntegrator_step(verlet, numSteps)
+        use OpenMM_Types
+        type (OpenMM_VerletIntegrator) verlet
+        integer*4 numSteps
+        end
+
+        ! OpenMM::Context
+        subroutine OpenMM_Context_create(context, system, integrator)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        type (OpenMM_System) system
+        type (OpenMM_Integrator) integrator
+        end
+        subroutine OpenMM_Context_destroy(context)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        end
+        subroutine OpenMM_Context_setPositions(context, positions)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        type (OpenMM_Vec3Array) positions
+        end
+        subroutine OpenMM_Context_setVelocities(context, velocities)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        type (OpenMM_Vec3Array) velocities
+        end
+        subroutine OpenMM_Context_createState(context, types, state)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        integer*4 types
+        type (OpenMM_State) state
+        end
+        subroutine OpenMM_Context_getPlatformName(context, platformName)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        character(*) platformName
+        end
+        function OpenMM_Context_getTime(context)
+        use OpenMM_Types
+        type (OpenMM_Context) context
+        real*8 OpenMM_Context_getTime
+        end
+
+        ! OpenMM::State
+        subroutine OpenMM_State_destroy(state)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        end
+        function OpenMM_State_getTime(state)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        real*8 OpenMM_State_getTime
+        end
+        function OpenMM_State_getPotentialEnergy(state)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        real*8 OpenMM_State_getPotentialEnergy
+        end
+        function OpenMM_State_getKineticEnergy(state)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        real*8 OpenMM_State_getKineticEnergy
+        end
+        subroutine OpenMM_State_getPositions(state, positions)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        type (OpenMM_Vec3Array) positions
+        end
+        subroutine OpenMM_State_getVelocities(state, velocities)
+        use OpenMM_Types
+        type (OpenMM_State) state
+        type (OpenMM_Vec3Array) velocities
+        end
+    end interface
+
+    CONTAINS
+
+    subroutine OpenMM_Vec3_scale(in, s, out)
+        real*8,intent(in) :: in(3)
+        real*8,intent(out) :: out(3)
+        real*8 s
+        out(1) = in(1) * s
+        out(2) = in(2) * s
+        out(3) = in(3) * s
+    end subroutine
+end module OpenMM