OpenMM_Module.f90

! -----------------------------------------------------------------------------
!             OpenMM(tm) PROTOTYPE Fortran 95 Interface (June 2009)
! -----------------------------------------------------------------------------
! This is a Fortran 95 interface module providing access to the OpenMM API
! which is written in C++. At link time this module requires that the OpenMM
! C wrapper library (or object file) is available since that provides a
! simplified Fortran-style set of access methods that can be described
! adequately here without using any Fortran 2003 features.
!
! This is experimental and is not part of the OpenMM release. Improvements in
! substance and style would be greatly appreciated. If you have ideas (or 
! better code) please post to the OpenMM forum on simtk.org/home/openmm or
! if you're shy you can email Michael Sherman at msherman@stanford.edu.
! 
! Below we define two modules
!    OpenMM_Types
!    OpenMM
! Only "use OpenMM" need be included in Fortran program units since 
! that modules includes the other one.
! -----------------------------------------------------------------------------

! We use defined types containing opaque pointers as a way of getting
! a modicum of type safety without having to expose any of the OpenMM
! data structures here. You never have to do anything with those 
! pointers to deal with these objects; they get created by the API
! for you and you just pass them back to the API when you want to
! do something with them. We use integer*8 to hold the pointers
! since that is big enough to work on any machine; we don't 
! necessarily use the whole thing. If you are working in Fortran 77
! (which doesn't have "type" declarations) you can simply use
! an integer*8 instead; you won't get the type checking provided
! here but it will still work.
!
! We are also making the assumption here that a C "int" is seen from
! Fortran as an integer*4 (32 bit integer) and that a C double is
! a real*8 (64 bit real). That is correct for all the systems we've
! tried; if it isn't on yours you'll need to make some changes.
MODULE OpenMM_Types
    implicit none

    ! The System, Integrator, and Context must persist between calls.
    ! They can be conveniently grouped in a RuntimeObjects structure.
    type OpenMM_System
        integer*8 :: handle = 0
    end type
    ! This is the generic Integrator type; it represents one of 
    ! the concrete integrators like Verlet or Langevin.
    type OpenMM_Integrator
        integer*8 :: handle = 0
    end type
    ! A Context connects a System and an Integrator and manages
    ! the run-time State.
    type OpenMM_Context
        integer*8 :: handle = 0
    end type

    ! This data structure can be used to hold the set of OpenMM objects
    ! that must persist from call to call while running a simulation.
    ! It contains an OpenMM_System, _Integrator, and _Context.
    type OpenMM_RuntimeObjects
        integer*8 :: handle = 0
    end type

    type OpenMM_State
        integer*8 :: handle = 0
    end type
    type OpenMM_Vec3Array
        integer*8 :: handle = 0
    end type
    type OpenMM_BondArray
        integer*8 :: handle = 0
    end type
    type OpenMM_String
        integer*8 :: handle = 0
    end type
    ! This is the generic Force type.
    type OpenMM_Force
        integer*8 :: handle = 0
    end type
    type OpenMM_NonbondedForce
        integer*8 :: handle = 0
    end type
    type OpenMM_GBSAOBCForce
        integer*8 :: handle = 0
    end type
    type OpenMM_HarmonicBondForce
        integer*8 :: handle = 0
    end type
    type OpenMM_HarmonicAngleForce
        integer*8 :: handle = 0
    end type
    type OpenMM_PeriodicTorsionForce
        integer*8 :: handle = 0
    end type
    type OpenMM_AndersenThermostat
        integer*8 :: handle = 0
    end type
    type OpenMM_VerletIntegrator
        integer*8 :: handle = 0
    end type
    type OpenMM_LangevinIntegrator
        integer*8 :: handle = 0
    end type

    ! OpenMM::State enumerations
    integer*4 OpenMM_State_Positions, OpenMM_State_Velocities
    integer*4 OpenMM_State_Forces, OpenMM_State_Energy
    integer*4 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*4 OpenMM_NonbondedForce_NoCutoff, OpenMM_NonbondedForce_CutoffNonPeriodic
    integer*4 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=0.1d0, OpenMM_AngstromsPerNm=10d0)
    parameter(OpenMM_PsPerFs=0.001d0, OpenMM_FsPerPs=1000d0)
    parameter(OpenMM_KJPerKcal=4.184d0, OpenMM_KcalPerKJ=1d0/4.184d0)
    parameter(OpenMM_RadiansPerDegree=3.1415926535897932385d0/180d0)
    parameter(OpenMM_DegreesPerRadian=180d0/3.1415926535897932385d0)
    parameter(OpenMM_SigmaPerVdwRadius=1.78179743628068d0)

END MODULE OpenMM_Types

MODULE OpenMM
    use OpenMM_Types; implicit none
    interface
        ! -------------------------
        ! OpenMM::Vec3Array
        ! -------------------------
        ! 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.
        ! You can create this with zero elements and then 
        ! append to it and it will grow as needed.
        subroutine OpenMM_Vec3Array_create(array, n)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 n
        end
        function OpenMM_Vec3Array_size(array)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 OpenMM_Vec3Array_size
        end
        subroutine OpenMM_Vec3Array_resize(array, n)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 n
        end
        subroutine OpenMM_Vec3Array_destroy(array)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
        end
        subroutine OpenMM_Vec3Array_append(array, v3)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            real*8 v3(3)
        end
        subroutine OpenMM_Vec3Array_get(array, i, v3)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 i
            real*8, intent(out) :: v3(3)
        end
        subroutine OpenMM_Vec3Array_getScaled(array, i, s, v3)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 i
            real*8    s
            real*8, intent(out) :: v3(3)
        end
        subroutine OpenMM_Vec3Array_set(array, i, v3)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 i
            real*8, intent(in) :: v3(3)
        end
        subroutine OpenMM_Vec3Array_setScaled(array, i, v3, s)
            use OpenMM_Types; implicit none
            type (OpenMM_Vec3Array) array
            integer*4 i
            real*8, intent(in) :: v3(3)
            real*8    s
        end
        subroutine OpenMM_Vec3_scale(v3in, s, v3out)
            real*8, intent(in)  :: v3in(3)
            real*8  s
            real*8, intent(out) :: v3out(3)
        end

        ! -------------------------
        ! OpenMM::BondArray
        ! -------------------------
        ! OpenMM_BondArray is an interface to the
        ! std::vector<std::pair<int,int>> arrays used for
        ! bond lists by OpenMM. It is not the
        ! same as a Fortran array of integer(2)'s would be.
        ! You can create this with zero elements and then 
        ! append to it and it will grow as needed.
        subroutine OpenMM_BondArray_create(array, n)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
            integer*4 n
        end
        function OpenMM_BondArray_size(array)
            use OpenMM_Types; implicit none
            integer*4 OpenMM_BondArray_size
            type (OpenMM_BondArray) array
        end
        subroutine OpenMM_BondArray_resize(array, n)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
            integer*4 n
        end
        subroutine OpenMM_BondArray_destroy(array)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
        end
        subroutine OpenMM_BondArray_append(array, p1, p2)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
            integer*4 p1, p2
        end
        subroutine OpenMM_BondArray_get(array, i, p1, p2)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
            integer*4 i, p1, p2
        end
        subroutine OpenMM_BondArray_set(array, i, p1, p2)
            use OpenMM_Types; implicit none
            type (OpenMM_BondArray) array
            integer*4 i, p1, p2
        end

        ! -------------------------
        ! OpenMM::String
        ! -------------------------
        ! 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; implicit none
            type (OpenMM_String) string
            character(*) initVal
        end
        subroutine OpenMM_String_destroy(string)
            use OpenMM_Types; implicit none
            type (OpenMM_String) string
        end
        function OpenMM_String_length(string)
            use OpenMM_Types; implicit none
            type (OpenMM_String) string
            integer*4 OpenMM_String_length
        end
        subroutine OpenMM_String_get(string, fstring)
            use OpenMM_Types; implicit none
            type (OpenMM_String) string
            character(*) fstring
        end
        subroutine OpenMM_String_set(string, fstring)
            use OpenMM_Types; implicit none
            type (OpenMM_String) string
            character(*) fstring
        end
        

        ! -------------------------
        ! OpenMM::Platform
        ! -------------------------
        subroutine OpenMM_Platform_loadPluginsFromDirectory(dirName)
            use OpenMM_Types; implicit none
            type (OpenMM_String) dirName
        end
        subroutine OpenMM_Platform_getDefaultPluginsDirectory(dirName)
            use OpenMM_Types; implicit none
            type (OpenMM_String) dirName
        end

        ! -------------------------
        ! OpenMM::System
        ! -------------------------
        subroutine OpenMM_System_create(system)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
        end
        subroutine OpenMM_System_destroy(system)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
        end

        ! Returns the particle index in case you want it.
        function OpenMM_System_addParticle(system, mass)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            real*8    mass
            integer*4 OpenMM_System_addParticle
        end
        subroutine OpenMM_System_setParticleMass(system, ix, mass)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix ! particle index
            real*8    mass
        end        
        function OpenMM_System_getParticleMass(system, ix)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix ! particle index
            real*8    OpenMM_System_getParticleMass
        end        
        
        ! Returns the constraint index in case you want it.
        function OpenMM_System_addConstraint(system, p1, p2, distance)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 p1, p2
            real*8    distance
            integer*4 OpenMM_System_addConstraint
        end
        subroutine OpenMM_System_setConstraintParameters(system, ix, p1, p2, distance)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix, p1, p2
            real*8    distance
        end
        subroutine OpenMM_System_getConstraintParameters(system, ix, p1, p2, distance)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix, p1, p2
            real*8    distance
        end
                                
        ! Returns the force index in case you want it.
        function OpenMM_System_addForce(system, force)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            type (OpenMM_Force) force
            integer*4 OpenMM_System_addForce
        end
        
        ! Fortran doesn't distinguish between writable and const objects but
        ! we'll support both the "get" and "update" calls so it is clear what
        ! is intended.
        subroutine OpenMM_System_updForce(system, ix, force)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix ! force index
            type (OpenMM_Force) force
        end
        subroutine OpenMM_System_getForce(system, ix, force)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 ix ! force index
            type (OpenMM_Force) force
        end
                        
        function OpenMM_System_getNumParticles(system)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 OpenMM_System_getNumParticles
        end
        function OpenMM_System_getNumConstraints(system)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 OpenMM_System_getNumConstraints
        end
        function OpenMM_System_getNumForces(system)
            use OpenMM_Types; implicit none
            type (OpenMM_System) system
            integer*4 OpenMM_System_getNumForces
        end
                  
        ! -------------------------
        ! OpenMM::NonbondedForce
        ! -------------------------
        subroutine OpenMM_NonbondedForce_create(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
        end
        subroutine OpenMM_NonbondedForce_destroy(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
        end
        
        ! This takes a NonbondedForce handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same NonbondedForce object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_NonbondedForce_asForce(nonbond, force)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            type (OpenMM_Force)          force
        end
        
        subroutine OpenMM_NonbondedForce_setNonbondedMethod(nonbond, method)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 method
        end
        function OpenMM_NonbondedForce_getNonbondedMethod(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 OpenMM_NonbondedForce_getNonbondedMethod
        end
        subroutine OpenMM_NonbondedForce_setCutoffDistance(nonbond, distanceInNm)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            real*8, intent(in) :: distanceInNm
        end
        function OpenMM_NonbondedForce_getCutoffDistance(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            real*8 OpenMM_NonbondedForce_getCutoffDistance
        end
        subroutine OpenMM_NonbondedForce_setPeriodicBoxVectors(nonbond, a, b, c)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            real*8 a(3), b(3), c(3)
        end
        subroutine OpenMM_NonbondedForce_getPeriodicBoxVectors(nonbond, a, b, c)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            real*8 a(3), b(3), c(3)
        end
        ! Returns the assigned particle index.
        function OpenMM_NonbondedForce_addParticle &
                            (nonbond, charge, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            real*8 charge, sigmaInNm, vdwEnergyInKJ
            integer*4 OpenMM_NonbondedForce_addParticle
        end
        subroutine OpenMM_NonbondedForce_setParticleParameters &
                            (nonbond, ix, charge, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 ix
            real*8 charge, sigmaInNm, vdwEnergyInKJ
        end
        subroutine OpenMM_NonbondedForce_getParticleParameters &
                            (nonbond, ix, charge, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 ix
            real*8 charge, sigmaInNm, vdwEnergyInKJ
        end
        function OpenMM_NonbondedForce_getNumParticles(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 OpenMM_NonbondedForce_getNumParticles
        end
        function OpenMM_NonbondedForce_getNumExceptions(nonbond)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 OpenMM_NonbondedForce_getNumExceptions
        end
        ! Returns the assigned exception index.
        function OpenMM_NonbondedForce_addException &
                            (nonbond, p1, p2, chargeProd, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 p1, p2
            real*8 chargeProd, sigmaInNm, vdwEnergyInKJ
            integer*4 OpenMM_NonbondedForce_addException
        end
        subroutine OpenMM_NonbondedForce_setExceptionParameters &
                            (nonbond, ix, p1, p2, chargeProd, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 ix, p1, p2
            real*8 chargeProd, sigmaInNm, vdwEnergyInKJ
        end
        subroutine OpenMM_NonbondedForce_getExceptionParameters &
                            (nonbond, ix, p1, p2, chargeProd, sigmaInNm, vdwEnergyInKJ)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            integer*4 ix, p1, p2
            real*8 chargeProd, sigmaInNm, vdwEnergyInKJ
        end
        subroutine OpenMM_NonbondedForce_createExceptionsFromBonds &
                            (nonbond, bonds, coulomb14Scale, lj14Scale)
            use OpenMM_Types; implicit none
            type (OpenMM_NonbondedForce) nonbond
            type (OpenMM_BondArray) bonds
            real*8 coulomb14Scale, lj14Scale
        end

        ! -------------------------
        ! OpenMM::GBSAOBCForce
        ! -------------------------
        subroutine OpenMM_GBSAOBCForce_create(gbsa)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
        end
        subroutine OpenMM_GBSAOBCForce_destroy(gbsa)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
        end
        
        ! This takes a GBSAOBCForce handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same GBSAOBCForce object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_GBSAOBCForce_asForce(gbsa, force)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
            type (OpenMM_Force)        force
        end
        
        subroutine OpenMM_GBSAOBCForce_setSolventDielectric(gbsa, d)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
            real*8 d
        end
        subroutine OpenMM_GBSAOBCForce_setSoluteDielectric(gbsa, d)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
            real*8 d
        end
        ! Returns the assigned particle index in case you want it.
        function OpenMM_GBSAOBCForce_addParticle &
                            (gbsa, charge, radiusInNm, scalingFactor)
            use OpenMM_Types; implicit none
            type (OpenMM_GBSAOBCForce) gbsa
            real*8    charge, radiusInNm, scalingFactor
            integer*4 OpenMM_GBSAOBCForce_addParticle
        end

        ! -------------------------
        ! OpenMM::HarmonicBondForce
        ! -------------------------
        subroutine OpenMM_HarmonicBondForce_create(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
        end
        subroutine OpenMM_HarmonicBondForce_destroy(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
        end
        
        ! This takes a HarmonicBondForce handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same HarmonicBondForce object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_HarmonicBondForce_asForce(hbf, force)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
            type (OpenMM_Force)             force
        end
        
        function OpenMM_HarmonicBondForce_getNumBonds(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
            integer*4 OpenMM_HarmonicBondForce_getNumBonds
        end
        ! Returns bond index in case you want it.
        function OpenMM_HarmonicBondForce_addBond(hbf, p1, p2, length, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
            integer*4 p1, p2
            real*8    length, k
            integer*4 OpenMM_HarmonicBondForce_addBond
        end
        subroutine OpenMM_HarmonicBondForce_setBondParameters(hbf, ix, p1, p2, length, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
            integer*4 ix, p1, p2
            real*8 length,k
        end
        subroutine OpenMM_HarmonicBondForce_getBondParameters(hbf, ix, p1, p2, length, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicBondForce) hbf
            integer*4 ix, p1, p2
            real*8 length,k
        end

        ! --------------------------
        ! OpenMM::HarmonicAngleForce
        ! --------------------------
        subroutine OpenMM_HarmonicAngleForce_create(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
        end
        subroutine OpenMM_HarmonicAngleForce_destroy(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
        end
        
        ! This takes a HarmonicAngleForce handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same HarmonicAngleForce object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_HarmonicAngleForce_asForce(hbf, force)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
            type (OpenMM_Force)             force
        end
        
        function OpenMM_HarmonicAngleForce_getNumAngles(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
            integer*4 OpenMM_HarmonicAngleForce_getNumAngles
        end
        ! Returns angle index in case you want it.
        function OpenMM_HarmonicAngleForce_addAngle(hbf, p1, p2, p3, angle, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
            integer*4 OpenMM_HarmonicAngleForce_addAngle
            integer*4 p1, p2, p3
            real*8 angle,k
        end
        subroutine OpenMM_HarmonicAngleForce_setAngleParameters &
                (hbf, ix, p1, p2, p3, angle, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
            integer*4 ix, p1, p2, p3
            real*8 angle,k
        end
        subroutine OpenMM_HarmonicAngleForce_getAngleParameters &
                (hbf, ix, p1, p2, p3, angle, k)
            use OpenMM_Types; implicit none
            type (OpenMM_HarmonicAngleForce) hbf
            integer*4 ix, p1, p2, p3
            real*8 angle,k
        end

        ! ----------------------------
        ! OpenMM::PeriodicTorsionForce
        ! ----------------------------
        subroutine OpenMM_PeriodicTorsionForce_create(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
        end
        subroutine OpenMM_PeriodicTorsionForce_destroy(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
        end
        
        ! This takes a PeriodicTorsionForce handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same PeriodicTorsionForce object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_PeriodicTorsionForce_asForce(hbf, force)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
            type (OpenMM_Force)                force
        end
        
        function OpenMM_PeriodicTorsionForce_getNumTorsions(hbf)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
            integer*4 OpenMM_PeriodicTorsionForce_getNumTorsions
        end
        ! Returns torsion index in case you want it.
        function OpenMM_PeriodicTorsionForce_addTorsion &
                (hbf, p1, p2, p3, p4, periodicity, phase, k)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
            integer*4 OpenMM_PeriodicTorsionForce_addTorsion
            integer*4 p1, p2, p3, p4, periodicity
            real*8 phase,k
        end
        subroutine OpenMM_PeriodicTorsionForce_setTorsionParameters &
                (hbf, ix, p1, p2, p3, p4, periodicity, phase, k)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
            integer*4 ix, p1, p2, p3, p4, periodicity
            real*8 phase,k
        end
        subroutine OpenMM_PeriodicTorsionForce_getTorsionParameters &
                (hbf, ix, p1, p2, p3, p4, periodicity, phase, k)
            use OpenMM_Types; implicit none
            type (OpenMM_PeriodicTorsionForce) hbf
            integer*4 ix, p1, p2, p3, p4, periodicity
            real*8 phase,k
        end
        
        
        ! --------------------------
        ! OpenMM::AndersenThermostat
        ! --------------------------
        subroutine OpenMM_AndersenThermostat_create(at, temp, freqInPerPs)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            real*8 temp, freqInPerPs
        end
        subroutine OpenMM_AndersenThermostat_destroy(at)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
        end
        
        ! This takes an AndersenThermostat handle and recasts it to a generic
        ! Force handle. This is only a type change; the returned Force
        ! handle refers to the same AndersenThermostat object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_AndersenThermostat_asForce(at, force)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            type (OpenMM_Force)              force
        end
        
        function OpenMM_AndersenThermostat_getDefaultTemperature(at)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            real*8 OpenMM_AndersenThermostat_getDefaultTemperature
        end
        function OpenMM_AndersenThermostat_getDefaultCollisionFrequency(at)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            real*8 OpenMM_AndersenThermostat_getDefaultCollisionFrequency
        end
        function OpenMM_AndersenThermostat_getRandomNumberSeed(at)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            integer*4 OpenMM_AndersenThermostat_getRandomNumberSeed
        end
        subroutine OpenMM_AndersenThermostat_setRandomNumberSeed(at, seed)
            use OpenMM_Types; implicit none
            type (OpenMM_AndersenThermostat) at
            integer*4 seed
        end
        
        ! -------------------------
        ! OpenMM::Integrator
        ! -------------------------
        subroutine OpenMM_Integrator_step(integrator, numSteps)
            use OpenMM_Types; implicit none
            type (OpenMM_Integrator) integrator
            integer*4 numSteps
        end
        subroutine OpenMM_Integrator_destroy(integrator)
            use OpenMM_Types; implicit none
            type (OpenMM_Integrator) integrator
        end

        ! -------------------------
        ! OpenMM::VerletIntegrator
        ! -------------------------
        subroutine OpenMM_VerletIntegrator_create(verlet, stepSzInPs)
            use OpenMM_Types; implicit none
            type (OpenMM_VerletIntegrator) verlet
            real*8 stepSzInPs
        end
        subroutine OpenMM_VerletIntegrator_destroy(verlet)
            use OpenMM_Types; implicit none
            type (OpenMM_VerletIntegrator) verlet
        end
        
        ! This takes a VerletIntegrator handle and recasts it to a generic
        ! Integrator handle. This is only a type change; the returned Integrator
        ! handle refers to the same VerletIntegrator object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_VerletIntegrator_asIntegrator(verlet, integ)
            use OpenMM_Types; implicit none
            type (OpenMM_VerletIntegrator) verlet
            type (OpenMM_Integrator)       integ
        end
        
        subroutine OpenMM_VerletIntegrator_step(verlet, numSteps)
            use OpenMM_Types; implicit none
            type (OpenMM_VerletIntegrator) verlet
            integer*4 numSteps
        end

        ! -------------------------
        ! OpenMM::LangevinIntegrator
        ! -------------------------
        subroutine OpenMM_LangevinIntegrator_create &
                            (langevin, temperature, frictionInPerPs, stepSzInPs)
            use OpenMM_Types; implicit none
            type (OpenMM_LangevinIntegrator) langevin
            real*8 temperature, frictionInPerPs, stepSzInPs
        end
        subroutine OpenMM_LangevinIntegrator_destroy(langevin)
            use OpenMM_Types; implicit none
            type (OpenMM_LangevinIntegrator) langevin
        end
        
        ! This takes a LangevinIntegrator handle and recasts it to a generic
        ! Integrator handle. This is only a type change; the returned Integrator
        ! handle refers to the same LangevinIntegrator object as the input.
        ! You can accomplish the same thing with Fortran 95's "transfer"
        ! intrinsic function.
        subroutine OpenMM_LangevinIntegrator_asIntegrator(langevin, integ)
            use OpenMM_Types; implicit none
            type (OpenMM_LangevinIntegrator) langevin
            type (OpenMM_Integrator)         integ
        end
        
        subroutine OpenMM_LangevinIntegrator_step(langevin, numSteps)
            use OpenMM_Types; implicit none
            type (OpenMM_LangevinIntegrator) langevin
            integer*4 numSteps
        end

        ! -------------------------
        ! OpenMM::Context
        ! -------------------------
        subroutine OpenMM_Context_create(context, system, integrator)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
            type (OpenMM_System) system
            type (OpenMM_Integrator) integrator
        end
        subroutine OpenMM_Context_destroy(context)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
        end
        subroutine OpenMM_Context_setPositions(context, positions)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
            type (OpenMM_Vec3Array) positions
        end
        subroutine OpenMM_Context_setVelocities(context, velocities)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
            type (OpenMM_Vec3Array) velocities
        end
        subroutine OpenMM_Context_createState(context, types, state)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
            integer*4 types
            type (OpenMM_State) state
        end
        subroutine OpenMM_Context_getPlatformName(context, platformName)
            use OpenMM_Types; implicit none
            type (OpenMM_Context) context
            character(*) platformName
        end

        ! -------------------------
        ! OpenMM::State
        ! -------------------------
        subroutine OpenMM_State_destroy(state)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
        end
        function OpenMM_State_getTime(state)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
            real*8 OpenMM_State_getTime
        end
        function OpenMM_State_getPotentialEnergy(state)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
            real*8 OpenMM_State_getPotentialEnergy
        end
        function OpenMM_State_getKineticEnergy(state)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
            real*8 OpenMM_State_getKineticEnergy
        end
        subroutine OpenMM_State_getPositions(state, positions)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
            type (OpenMM_Vec3Array) positions
        end
        subroutine OpenMM_State_getVelocities(state, velocities)
            use OpenMM_Types; implicit none
            type (OpenMM_State) state
            type (OpenMM_Vec3Array) velocities
        end
        
        ! -------------------------
        ! OpenMM::RuntimeObjects
        ! -------------------------
        subroutine OpenMM_RuntimeObjects_create(omm)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
        end
        subroutine OpenMM_RuntimeObjects_clear(omm)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
        end
        subroutine OpenMM_RuntimeObjects_destroy(omm)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
        end
        subroutine OpenMM_RuntimeObjects_setSystem(omm,sys)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_System) sys
        end
        subroutine OpenMM_RuntimeObjects_setIntegrator(omm,integ)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_Integrator) integ
        end
        subroutine OpenMM_RuntimeObjects_setContext(omm,context)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_Context) context
        end
        subroutine OpenMM_RuntimeObjects_getSystem(omm,sys)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_System) sys
        end
        subroutine OpenMM_RuntimeObjects_getIntegrator(omm,integ)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_Integrator) integ
        end
        subroutine OpenMM_RuntimeObjects_getContext(omm,context)
            use OpenMM_Types; implicit none
            type (OpenMM_RuntimeObjects) omm
            type (OpenMM_Context) context
        end

    end interface
END MODULE OpenMM