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Commit c8a984f8 authored by Michael Sherman's avatar Michael Sherman
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Checkpoint: added HarmonicBond, HarmonicAngle, and PeriodicTorsion to C... 

Checkpoint: added HarmonicBond, HarmonicAngle, and PeriodicTorsion to C Wrappers so these can be accessed from the Fortran Module per Mark Williamson's request for Amber.
parent 9cad8b27
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examples/OpenMM_CWrapper.cpp
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examples/OpenMM_CWrapper.h
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......@@ -3,7 +3,7 @@
* --------------------------------------------------------------------------
* This header should be included by a C main program that would like to
* access the OpenMM API through the C wrappers. Please note that this is an
* experimentatl prototype, not an official part of OpenMM; it is just an
* experimental prototype, not an official part of OpenMM; it is just an
* example of how the C++ API can be wrapped for access from C.
*
* This set of wrappers is incomplete. If you add more, please send them
......@@ -26,11 +26,15 @@
*/
/* These first three types represent the three OpenMM runtime objects that
* must persist from call to call during an OpenMM-powered simulation. */
* must persist from call to call during an OpenMM-powered simulation.
* OpenMM_Integrator is the generic type of all Integrator objects. */
typedef struct OpenMM_System_s OpenMM_System;
typedef struct OpenMM_Integrator_s OpenMM_Integrator;
typedef struct OpenMM_Context_s OpenMM_Context;
/* This is the generic type of all Force objects. */
typedef struct OpenMM_Force_s OpenMM_Force;
/* This struct collects all the runtime object pointers together to
* facilitate use of an opaque handle in high-level C or Fortran code
* that doesn't have (or want) access to OpenMM declarations. This
......@@ -41,9 +45,10 @@ typedef struct OpenMM_RuntimeObjects_s {
OpenMM_Context* context;
} OpenMM_RuntimeObjects;
typedef double OpenMM_Vec3[3];
typedef struct OpenMM_Vec3Array_s OpenMM_Vec3Array;
typedef struct OpenMM_String_s OpenMM_String;
typedef double OpenMM_Vec3[3];
typedef struct OpenMM_Vec3Array_s OpenMM_Vec3Array;
typedef struct OpenMM_BondArray_s OpenMM_BondArray;
typedef struct OpenMM_String_s OpenMM_String;
/*
* OpenMM_Integrator is the generic type for all integrators. Cast your
......@@ -57,9 +62,11 @@ typedef struct OpenMM_LangevinIntegrator_s OpenMM_LangevinIntegrator;
* OpenMM_Force is the generic type for all Force objects. Create the
* concrete Force object and then cast it to the generic type.
*/
typedef struct OpenMM_Force_s OpenMM_Force;
typedef struct OpenMM_NonbondedForce_s OpenMM_NonbondedForce;
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 enum {
OpenMM_NonbondedForce_NoCutoff = 0,
......@@ -137,6 +144,15 @@ extern void OpenMM_Vec3Array_set(OpenMM_Vec3Array*, int i, const
extern void OpenMM_Vec3Array_setScaled(OpenMM_Vec3Array*, int i, const double[3], double s);
extern void OpenMM_Vec3_scale(const double in[3], double s, double out[3]);
/* OpenMM_BondArray */
extern OpenMM_BondArray* OpenMM_BondArray_create(int n);
extern int OpenMM_BondArray_size(const OpenMM_BondArray*);
extern void OpenMM_BondArray_resize(OpenMM_BondArray*, int n);
extern void OpenMM_BondArray_destroy(OpenMM_BondArray*);
extern void OpenMM_BondArray_append(OpenMM_BondArray*, int p1, int p2);
extern void OpenMM_BondArray_get(const OpenMM_BondArray*, int i, int* p1, int* p2);
extern void OpenMM_BondArray_set(OpenMM_BondArray*, int i, int p1, int p2);
/* OpenMM_String */
extern OpenMM_String* OpenMM_String_create(const char* init);
extern void OpenMM_String_destroy(OpenMM_String*);
......@@ -161,13 +177,37 @@ extern OpenMM_NonbondedForce* OpenMM_NonbondedForce_create();
extern void OpenMM_NonbondedForce_destroy (OpenMM_NonbondedForce*);
extern void OpenMM_NonbondedForce_setNonbondedMethod (OpenMM_NonbondedForce*,
OpenMM_NonbondedForce_NonbondedMethod);
extern OpenMM_NonbondedForce_NonbondedMethod
OpenMM_NonbondedForce_getNonbondedMethod (const OpenMM_NonbondedForce*);
extern void OpenMM_NonbondedForce_setCutoffDistance (OpenMM_NonbondedForce*, double);
extern double OpenMM_NonbondedForce_getCutoffDistance (const OpenMM_NonbondedForce*);
extern void OpenMM_NonbondedForce_setPeriodicBoxVectors(OpenMM_NonbondedForce*,
const OpenMM_Vec3,const OpenMM_Vec3,const OpenMM_Vec3);
extern void OpenMM_NonbondedForce_addParticle(OpenMM_NonbondedForce*,
extern void OpenMM_NonbondedForce_getPeriodicBoxVectors(const OpenMM_NonbondedForce*,
OpenMM_Vec3, OpenMM_Vec3, OpenMM_Vec3);
extern int OpenMM_NonbondedForce_addParticle(OpenMM_NonbondedForce*,
double charge,
double sigmaInNm,
double vdwEnergyInKJ);
extern void OpenMM_NonbondedForce_setParticleParameters(OpenMM_NonbondedForce*, int index,
double charge,
double sigmaInNm,
double vdwEnergyInKJ);
extern void OpenMM_NonbondedForce_getParticleParameters(const OpenMM_NonbondedForce*, int index,
double* charge,
double* sigmaInNm,
double* vdwEnergyInKJ);
extern int OpenMM_NonbondedForce_getNumParticles(const OpenMM_NonbondedForce*);
extern int OpenMM_NonbondedForce_getNumExceptions(const OpenMM_NonbondedForce*);
extern int OpenMM_NonbondedForce_addException(OpenMM_NonbondedForce*, int p1, int p2,
double chargeProd, double sigma, double epsilon);
extern void OpenMM_NonbondedForce_getExceptionParameters(const OpenMM_NonbondedForce*, int index, int* p1, int* p2,
double* chargeProd, double* sigma, double* epsilon);
extern void OpenMM_NonbondedForce_setExceptionParameters(OpenMM_NonbondedForce*, int index, int p1, int p2,
double chargeProd, double sigma, double epsilon);
extern void OpenMM_NonbondedForces_createExceptionsFromBonds(OpenMM_NonbondedForce*, const OpenMM_BondArray*,
double coulomb14Scale, double lj14Scale);
/* OpenMM::GBSAOBCForce */
extern OpenMM_GBSAOBCForce* OpenMM_GBSAOBCForce_create();
......@@ -179,6 +219,33 @@ extern void OpenMM_GBSAOBCForce_addParticle(OpenMM_GBSAOBCForce*,
double radiusInNm,
double scalingFactor);
/* OpenMM::HarmonicBondForce */
extern OpenMM_HarmonicBondForce* OpenMM_HarmonicBondForce_create();
extern void OpenMM_HarmonicBondForce_destroy(OpenMM_HarmonicBondForce*);
extern int OpenMM_HarmonicBondForce_getNumBonds(const OpenMM_HarmonicBondForce*);
extern int OpenMM_HarmonicBondForce_addBond(OpenMM_HarmonicBondForce*, int p1, int p2, double len, double k);
extern void OpenMM_HarmonicBondForce_getBondParameters(const OpenMM_HarmonicBondForce*, int ix, int* p1, int* p2, double* len, double* k);
extern void OpenMM_HarmonicBondForce_setBondParameters(OpenMM_HarmonicBondForce*, int ix, int p1, int p2, double len, double k);
/* OpenMM::HarmonicAngleForce */
extern OpenMM_HarmonicAngleForce* OpenMM_HarmonicAngleForce_create();
extern void OpenMM_HarmonicAngleForce_destroy(OpenMM_HarmonicAngleForce*);
extern int OpenMM_HarmonicAngleForce_getNumAngles(const OpenMM_HarmonicAngleForce*);
extern int OpenMM_HarmonicAngleForce_addAngle(OpenMM_HarmonicAngleForce*, int p1, int p2, int p3, double angle, double k);
extern void OpenMM_HarmonicAngleForce_getAngleParameters(const OpenMM_HarmonicAngleForce*, int ix, int* p1, int* p2, int* p3, double* angle, double* k);
extern void OpenMM_HarmonicAngleForce_setAngleParameters(OpenMM_HarmonicAngleForce*, int ix, int p1, int p2, int p3, double angle, double k);
/* OpenMM::PeriodicTorsionForce */
extern OpenMM_PeriodicTorsionForce* OpenMM_PeriodicTorsionForce_create();
extern void OpenMM_PeriodicTorsionForce_destroy(OpenMM_PeriodicTorsionForce*);
extern int OpenMM_PeriodicTorsionForce_getNumTorsions(const OpenMM_PeriodicTorsionForce*);
extern int OpenMM_PeriodicTorsionForce_addTorsion(OpenMM_PeriodicTorsionForce*, int p1, int p2, int p3, int p4,
int periodicity, double phase, double k);
extern void OpenMM_PeriodicTorsionForce_getTorsionParameters(const OpenMM_PeriodicTorsionForce*, int ix, int* p1, int* p2, int* p3, int* p4,
int* periodicity, double* phase, double* k);
extern void OpenMM_PeriodicTorsionForce_setTorsionParameters(OpenMM_PeriodicTorsionForce*, int ix, int p1, int p2, int p3, int p4,
int periodicity, double phase, double k);
/* OpenMM::Integrator */
extern void OpenMM_Integrator_step(OpenMM_Integrator*, int numSteps);
extern void OpenMM_Integrator_destroy(OpenMM_Integrator*);
......
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