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Commit df7f942c authored by Michael Sherman's avatar Michael Sherman
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Added wrappers for AndersenThermostat.

parent 705ec545
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Showing with 174 additions and 25 deletions
examples/OpenMM_CWrapper.cpp
View file @ df7f942c
......@@ -679,6 +679,14 @@ void openmm_harmonicbondforce_destroy_(OpenMM_HarmonicBondForce*& doomed)
void OPENMM_HARMONICBONDFORCE_DESTROY(OpenMM_HarmonicBondForce*& doomed)
{ OpenMM_HarmonicBondForce_destroy(doomed); doomed = 0;}
// Fortran only: recast HarmonicBondForce as a Force.
void openmm_harmonicbondforce_asforce_(OpenMM_HarmonicBondForce* const& hbf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)hbf; }
void OPENMM_HARMONICBONDFORCE_ASFORCE(OpenMM_HarmonicBondForce* const& hbf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)hbf; }
// getNumBonds
int OpenMM_HarmonicBondForce_getNumBonds(const OpenMM_HarmonicBondForce* hbf)
{ return ((const HarmonicBondForce*)hbf)->getNumBonds(); }
......@@ -734,6 +742,14 @@ void openmm_harmonicangleforce_destroy_(OpenMM_HarmonicAngleForce*& doomed)
void OPENMM_HARMONICANGLEFORCE_DESTROY(OpenMM_HarmonicAngleForce*& doomed)
{ OpenMM_HarmonicAngleForce_destroy(doomed); doomed = 0;}
// Fortran only: recast HarmonicAngleForce as a Force.
void openmm_harmonicangleforce_asforce_(OpenMM_HarmonicAngleForce* const& haf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)haf; }
void OPENMM_HARMONICANGLEFORCE_ASFORCE(OpenMM_HarmonicAngleForce* const& haf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)haf; }
// getNumAngles
int OpenMM_HarmonicAngleForce_getNumAngles(const OpenMM_HarmonicAngleForce* haf)
{ return ((const HarmonicAngleForce*)haf)->getNumAngles(); }
......@@ -790,38 +806,112 @@ void openmm_periodictorsionforce_destroy_(OpenMM_PeriodicTorsionForce*& doomed)
void OPENMM_PERIODICTORSIONFORCE_DESTROY(OpenMM_PeriodicTorsionForce*& doomed)
{ OpenMM_PeriodicTorsionForce_destroy(doomed); doomed = 0;}
// Fortran only: recast PeriodicTorsionForce as a Force.
void openmm_periodictorsionforce_asforce_(OpenMM_PeriodicTorsionForce* const& ptf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)ptf; }
void OPENMM_PERIODICTORSIONFORCE_ASFORCE(OpenMM_PeriodicTorsionForce* const& ptf,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)ptf; }
// getNumTorsions
int OpenMM_PeriodicTorsionForce_getNumTorsions(const OpenMM_PeriodicTorsionForce* haf)
{ return ((const PeriodicTorsionForce*)haf)->getNumTorsions(); }
int openmm_periodictorsionforce_getnumangles_(const OpenMM_PeriodicTorsionForce* const& haf)
{ return OpenMM_PeriodicTorsionForce_getNumTorsions(haf); }
int OPENMM_PERIODICTORSIONFORCE_GETNUMANGLES(const OpenMM_PeriodicTorsionForce* const& haf)
{ return OpenMM_PeriodicTorsionForce_getNumTorsions(haf); }
int OpenMM_PeriodicTorsionForce_getNumTorsions(const OpenMM_PeriodicTorsionForce* ptf)
{ return ((const PeriodicTorsionForce*)ptf)->getNumTorsions(); }
int openmm_periodictorsionforce_getnumangles_(const OpenMM_PeriodicTorsionForce* const& ptf)
{ return OpenMM_PeriodicTorsionForce_getNumTorsions(ptf); }
int OPENMM_PERIODICTORSIONFORCE_GETNUMANGLES(const OpenMM_PeriodicTorsionForce* const& ptf)
{ return OpenMM_PeriodicTorsionForce_getNumTorsions(ptf); }
// addTorsion
int OpenMM_PeriodicTorsionForce_addTorsion(OpenMM_PeriodicTorsionForce* haf, int p1, int p2, int p3, int p4, int periodicity, double phase, double k)
{ return ((PeriodicTorsionForce*)haf)->addTorsion(p1,p2,p3,p4,periodicity,phase,k); }
int openmm_periodictorsionforce_addtorsion_(OpenMM_PeriodicTorsionForce* const& haf, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ return OpenMM_PeriodicTorsionForce_addTorsion(haf,p1,p2,p3,p4,periodicity,phase,k); }
int OPENMM_PERIODICTORSIONFORCE_ADDTORSION(OpenMM_PeriodicTorsionForce* const& haf, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ return OpenMM_PeriodicTorsionForce_addTorsion(haf,p1,p2,p3,p4,periodicity,phase,k); }
int OpenMM_PeriodicTorsionForce_addTorsion(OpenMM_PeriodicTorsionForce* ptf, int p1, int p2, int p3, int p4, int periodicity, double phase, double k)
{ return ((PeriodicTorsionForce*)ptf)->addTorsion(p1,p2,p3,p4,periodicity,phase,k); }
int openmm_periodictorsionforce_addtorsion_(OpenMM_PeriodicTorsionForce* const& ptf, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ return OpenMM_PeriodicTorsionForce_addTorsion(ptf,p1,p2,p3,p4,periodicity,phase,k); }
int OPENMM_PERIODICTORSIONFORCE_ADDTORSION(OpenMM_PeriodicTorsionForce* const& ptf, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ return OpenMM_PeriodicTorsionForce_addTorsion(ptf,p1,p2,p3,p4,periodicity,phase,k); }
// setTorsionParameters
void OpenMM_PeriodicTorsionForce_setTorsionParameters(OpenMM_PeriodicTorsionForce* haf, int ix, int p1, int p2, int p3, int p4, int periodicity, double phase, double k)
{ ((PeriodicTorsionForce*)haf)->setTorsionParameters(ix,p1,p2,p3,p4,periodicity,phase,k); }
void openmm_periodictorsionforce_settorsionparameters_(OpenMM_PeriodicTorsionForce* const& haf, int const& ix, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ OpenMM_PeriodicTorsionForce_setTorsionParameters(haf,ix,p1,p2,p3,p4,periodicity,phase,k); }
void OPENMM_PERIODICTORSIONFORCE_SETTORSIONPARAMETERS(OpenMM_PeriodicTorsionForce* const& haf, int const& ix, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ OpenMM_PeriodicTorsionForce_setTorsionParameters(haf,ix,p1,p2,p3,p4,periodicity,phase,k); }
void OpenMM_PeriodicTorsionForce_setTorsionParameters(OpenMM_PeriodicTorsionForce* ptf, int ix, int p1, int p2, int p3, int p4, int periodicity, double phase, double k)
{ ((PeriodicTorsionForce*)ptf)->setTorsionParameters(ix,p1,p2,p3,p4,periodicity,phase,k); }
void openmm_periodictorsionforce_settorsionparameters_(OpenMM_PeriodicTorsionForce* const& ptf, int const& ix, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ OpenMM_PeriodicTorsionForce_setTorsionParameters(ptf,ix,p1,p2,p3,p4,periodicity,phase,k); }
void OPENMM_PERIODICTORSIONFORCE_SETTORSIONPARAMETERS(OpenMM_PeriodicTorsionForce* const& ptf, int const& ix, int const& p1, int const& p2, int const& p3, int const& p4, int const& periodicity, double const& phase, double const& k)
{ OpenMM_PeriodicTorsionForce_setTorsionParameters(ptf,ix,p1,p2,p3,p4,periodicity,phase,k); }
// getTorsionParameters
void OpenMM_PeriodicTorsionForce_getTorsionParameters(const OpenMM_PeriodicTorsionForce* haf, int ix,
void OpenMM_PeriodicTorsionForce_getTorsionParameters(const OpenMM_PeriodicTorsionForce* ptf, int ix,
int* p1, int* p2, int* p3, int* p4, int* periodicity, double* phase, double* k)
{ ((const PeriodicTorsionForce*)haf)->getTorsionParameters(ix,*p1,*p2,*p3,*p4,*periodicity,*phase,*k); }
void openmm_periodictorsionforce_gettorsionparameters_(const OpenMM_PeriodicTorsionForce* const& haf, int const& ix, int& p1, int& p2, int& p3, int& p4, int& periodicity, double& phase, double& k)
{ OpenMM_PeriodicTorsionForce_getTorsionParameters(haf,ix,&p1,&p2,&p3,&p4,&periodicity,&phase,&k); }
void OPENMM_PERIODICTORSIONFORCE_GETTORSIONPARAMETERS(const OpenMM_PeriodicTorsionForce* const& haf, int const& ix, int& p1, int& p2, int& p3, int& p4, int& periodicity, double& phase, double& k)
{ OpenMM_PeriodicTorsionForce_getTorsionParameters(haf,ix,&p1,&p2,&p3,&p4,&periodicity,&phase,&k); }
{ ((const PeriodicTorsionForce*)ptf)->getTorsionParameters(ix,*p1,*p2,*p3,*p4,*periodicity,*phase,*k); }
void openmm_periodictorsionforce_gettorsionparameters_(const OpenMM_PeriodicTorsionForce* const& ptf, int const& ix, int& p1, int& p2, int& p3, int& p4, int& periodicity, double& phase, double& k)
{ OpenMM_PeriodicTorsionForce_getTorsionParameters(ptf,ix,&p1,&p2,&p3,&p4,&periodicity,&phase,&k); }
void OPENMM_PERIODICTORSIONFORCE_GETTORSIONPARAMETERS(const OpenMM_PeriodicTorsionForce* const& ptf, int const& ix, int& p1, int& p2, int& p3, int& p4, int& periodicity, double& phase, double& k)
{ OpenMM_PeriodicTorsionForce_getTorsionParameters(ptf,ix,&p1,&p2,&p3,&p4,&periodicity,&phase,&k); }
////////////////////////////////
// OpenMM::AndersenThermostat //
////////////////////////////////
// create
OpenMM_AndersenThermostat* OpenMM_AndersenThermostat_create(double temp, double collisionFreqInPerPs)
{ return (OpenMM_AndersenThermostat*)new AndersenThermostat(temp, collisionFreqInPerPs); }
void openmm_andersenthermostat_create_(OpenMM_AndersenThermostat*& frc, double const& temp, double const& freq)
{ frc = OpenMM_AndersenThermostat_create(temp, freq);}
void OPENMM_ANDERSENTHERMOSTAT_CREATE(OpenMM_AndersenThermostat*& frc, double const& temp, double const& freq)
{ frc = OpenMM_AndersenThermostat_create(temp, freq);}
// destroy
void OpenMM_AndersenThermostat_destroy(OpenMM_AndersenThermostat* doomed)
{ delete (AndersenThermostat*)doomed; }
void openmm_andersenthermostat_destroy_(OpenMM_AndersenThermostat*& doomed)
{ OpenMM_AndersenThermostat_destroy(doomed); doomed = 0;}
void OPENMM_ANDERSENTHERMOSTAT_DESTROY(OpenMM_AndersenThermostat*& doomed)
{ OpenMM_AndersenThermostat_destroy(doomed); doomed = 0;}
// Fortran only: recast AndersenThermostat as a Force.
void openmm_andersenthermostat_asforce_(OpenMM_AndersenThermostat* const& at,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)at; }
void OPENMM_ANDERSENTHERMOSTAT_ASFORCE(OpenMM_AndersenThermostat* const& at,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)at; }
// For compatibility with preview release 3 where getDefaultTemperature() and
// getDefaultCollisionFrequency() were accidentally declared nonconst, we're
// using const_cast<> here; that will be unnecessary (but harmless) later.
// getDefaultTemperature
double OpenMM_AndersenThermostat_getDefaultTemperature(const OpenMM_AndersenThermostat* at)
{ return const_cast<AndersenThermostat*>((const AndersenThermostat*)at)->getDefaultTemperature(); }
double openmm_andersenthermostat_getdefaulttemperature_(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getDefaultTemperature(at); }
double OPENMM_ANDERSENTHERMOSTAT_GETDEFAULTTEMPERATURE(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getDefaultTemperature(at); }
// getDefaultCollisionFrequency
double OpenMM_AndersenThermostat_getDefaultCollisionFrequency(const OpenMM_AndersenThermostat* at)
{ return const_cast<AndersenThermostat*>((const AndersenThermostat*)at)->getDefaultCollisionFrequency(); }
double openmm_andersenthermostat_getdefaultcollisionfrequency_(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getDefaultCollisionFrequency(at); }
double OPENMM_ANDERSENTHERMOSTAT_GETDEFAULTCOLLISIONFREQUENCY(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getDefaultCollisionFrequency(at); }
// getRandomNumberSeed
int OpenMM_AndersenThermostat_getRandomNumberSeed(const OpenMM_AndersenThermostat* at)
{ return ((const AndersenThermostat*)at)->getRandomNumberSeed(); }
int openmm_andersenthermostat_getrandomnumberseed_(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getRandomNumberSeed(at); }
int OPENMM_ANDERSENTHERMOSTAT_GETRANDOMNUMBERSEED(const OpenMM_AndersenThermostat* const& at)
{ return OpenMM_AndersenThermostat_getRandomNumberSeed(at); }
// setRandomNumberSeed
void OpenMM_AndersenThermostat_setRandomNumberSeed(OpenMM_AndersenThermostat* at, int seed)
{ ((AndersenThermostat*)at)->setRandomNumberSeed(seed); }
void openmm_andersenthermostat_setrandomnumberseed_(OpenMM_AndersenThermostat* const& at, int const& seed)
{ OpenMM_AndersenThermostat_setRandomNumberSeed(at, seed); }
void OPENMM_ANDERSENTHERMOSTAT_SETRANDOMNUMBERSEED(OpenMM_AndersenThermostat* const& at, int const& seed)
{ OpenMM_AndersenThermostat_setRandomNumberSeed(at, seed); }
////////////////////////
......
examples/OpenMM_CWrapper.h
View file @ df7f942c
......@@ -67,6 +67,7 @@ typedef struct OpenMM_GBSAOBCForce_s OpenMM_GBSAOBCForce;
typedef struct OpenMM_HarmonicBondForce_s OpenMM_HarmonicBondForce;
typedef struct OpenMM_HarmonicAngleForce_s OpenMM_HarmonicAngleForce;
typedef struct OpenMM_PeriodicTorsionForce_s OpenMM_PeriodicTorsionForce;
typedef struct OpenMM_AndersenThermostat_s OpenMM_AndersenThermostat;
typedef enum {
OpenMM_NonbondedForce_NoCutoff = 0,
......@@ -261,6 +262,15 @@ extern void OpenMM_PeriodicTorsionForce_getTorsionParameters(const OpenMM_Period
extern void OpenMM_PeriodicTorsionForce_setTorsionParameters(OpenMM_PeriodicTorsionForce*, int ix, int p1, int p2, int p3, int p4,
int periodicity, double phase, double k);
/* OpenMM::AndersenThermostat */
extern OpenMM_AndersenThermostat* OpenMM_AndersenThermostat_create(double temp, double collisionFreqInPerPs);
extern void OpenMM_AndersenThermostat_destroy(OpenMM_AndersenThermostat*);
extern double OpenMM_AndersenThermostat_getDefaultTemperature(const OpenMM_AndersenThermostat*);
extern double OpenMM_AndersenThermostat_getDefaultCollisionFrequency(const OpenMM_AndersenThermostat*);
extern int OpenMM_AndersenThermostat_getRandomNumberSeed(const OpenMM_AndersenThermostat*);
extern void OpenMM_AndersenThermostat_setRandomNumberSeed(OpenMM_AndersenThermostat*, int seed);
/* OpenMM::Integrator */
extern void OpenMM_Integrator_step(OpenMM_Integrator*, int numSteps);
extern void OpenMM_Integrator_destroy(OpenMM_Integrator*);
......
examples/OpenMM_Module.f90
View file @ df7f942c
......@@ -92,6 +92,9 @@ MODULE OpenMM_Types
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
......@@ -684,6 +687,52 @@ MODULE OpenMM
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
! -------------------------
......
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