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