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Commit be08b945 authored by Michael Sherman's avatar Michael Sherman
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Check in C wrapper.

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examples/wrappers/OpenMM_CWrapper.cpp 0 → 100644
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// -----------------------------------------------------------------------------
// OpenMM(tm) example C and Fortran wrapper functions (June 2009)
// -----------------------------------------------------------------------------
// This is the C++ implementation of the C wrappers for the OpenMM workshop.
// The functions here convert between C types and OpenMM's C++ objects
// and then call the appropriate OpenMM methods.
//
// Each C function comes in two forms -- one is intended to be called from C
// main programs, and the other from Fortran main programs. The Fortran one
// typically just translates Fortran naming and argument conventions into C
// and then calls the C function.
//
// A C main program can use this just by including the OpenMM_CWrapper.h
// header file that is included here as well. A Fortran 95 program can use
// the "use OpenMM" module which defines an interface to the Fortran-callable
// functions defined here. Fortran 77 programs have to call these directly;
// you can use an integer*8 to hold the pointers.
// -----------------------------------------------------------------------------
#include "OpenMM_CWrapper.h"
// Suppress irrelevant warnings from Microsoft's compiler.
#ifdef _MSC_VER
#pragma warning(disable:4996) // sprintf is unsafe
#pragma warning(disable:4251) // no dll interface for some classes
#endif
#include "OpenMM.h"
using namespace OpenMM;
#include <iostream>
static inline Vec3 toVec3(const OpenMM_Vec3 src) {
return Vec3(src[0], src[1], src[2]);
}
static inline void fromVec3(const Vec3& src, OpenMM_Vec3 dest) {
dest[0] = src[0]; dest[1] = src[1]; dest[2] = src[2];
}
extern "C" {
///////////////////////////////
// std::vector<OpenMM::Vec3> //
///////////////////////////////
// This provides std::vector<Vec3> functionality to the
// C program. It isn't as elegant as in C++ but is still better
// than doing it in C. Also, this allows the C program to
// communicate with OpenMM without having to copy arrays of
// Vec3s to and from std::vectors.
OpenMM_Vec3Array* OpenMM_Vec3Array_create(int n)
{ return (OpenMM_Vec3Array*)new std::vector<Vec3>(n); }
void openmm_vec3array_create_(OpenMM_Vec3Array*& a, const int& n)
{ a = OpenMM_Vec3Array_create(n); }
int OpenMM_Vec3Array_size(const OpenMM_Vec3Array* a)
{ return (int)((const std::vector<Vec3>*)a)->size(); }
int openmm_vec3array_size_(const OpenMM_Vec3Array*& a)
{ return OpenMM_Vec3Array_size(a); }
void OpenMM_Vec3Array_resize(OpenMM_Vec3Array* a, int n)
{ ((std::vector<Vec3>*)a)->resize(n); }
void openmm_vec3array_resize_(OpenMM_Vec3Array* const& a, const int& n)
{ OpenMM_Vec3Array_resize(a, n); }
void OpenMM_Vec3Array_destroy(OpenMM_Vec3Array* doomed)
{ delete ((std::vector<Vec3>*)doomed); }
void openmm_vec3array_destroy_(OpenMM_Vec3Array*& doomed)
{ OpenMM_Vec3Array_destroy(doomed); doomed = 0; }
void OpenMM_Vec3Array_append(OpenMM_Vec3Array* a, const OpenMM_Vec3 v)
{ ((std::vector<Vec3>*)a)->push_back(*(const Vec3*)v); }
void openmm_vec3array_append_(OpenMM_Vec3Array* const& a, const OpenMM_Vec3 v)
{ OpenMM_Vec3Array_append(a, v); }
// Get a single Vec3 element from the array. Index is 0-relative in C, 1-relative in Fortran.
void OpenMM_Vec3Array_get(const OpenMM_Vec3Array* a, int i0, OpenMM_Vec3 ov3) {
fromVec3((*(const std::vector<Vec3>*)a)[i0], ov3);
}
void openmm_vec3array_get_(const OpenMM_Vec3Array* const& a, const int& i1, OpenMM_Vec3 ov3)
{ OpenMM_Vec3Array_get(a, i1-1, ov3); }
/////////////////
// std::string //
/////////////////
// This is an interface to std::string primarily for Fortran. You
// can use null-terminated char arrays directly in C.
OpenMM_String* OpenMM_String_create(const char* nullTerminatedInitVal) {
OpenMM_String* os = (OpenMM_String*)new std::string(nullTerminatedInitVal);
return os;
}
void openmm_string_create_(OpenMM_String*& os, const char* init, int len) {
std::string* s = new std::string();
os = (OpenMM_String*)s;
if (len > 0) {
s->resize(len);
std::strncpy(&(*s)[0], init, len);
}
}
void OpenMM_String_destroy(OpenMM_String* os) {
delete ((std::string*)os);
}
void openmm_string_destroy_(OpenMM_String*& os) {OpenMM_String_destroy(os);}
const char* OpenMM_String_getAsC(const OpenMM_String* os) {
return ((const std::string*)os)->c_str();
}
int OpenMM_String_length(const OpenMM_String* os) {
return (int)((const std::string*)os)->size();
}
int openmm_string_length_(const OpenMM_String* const& os) {
return OpenMM_String_length(os);
}
// Copy out as a null-terminated C string.
void OpenMM_String_get(const OpenMM_String* os, char* buf, int buflen) {
if (buflen <= 0) return;
const std::string& s = *(const std::string*)os;
const int minlen = std::min((int)s.size(), buflen);
for (int i=0; i < minlen; ++i)
buf[i] = s[i];
const int nullpos = std::min(minlen, buflen-1);
buf[nullpos] = '\0';
}
// Copy out as a blank-padded Fortran string.
void openmm_string_get_(const OpenMM_String* const& os, char* buf, int buflen) {
if (buflen <= 0) return;
const std::string& s = *(const std::string*)os;
const int minlen = std::min((int)s.size(), buflen);
for (int i=0; i < minlen; ++i)
buf[i] = s[i];
for (int i=minlen; i < buflen; ++i)
buf[i] = ' ';
}
// Set string from a null-terminated C string, stripping trailing blanks.
void OpenMM_String_set(OpenMM_String* os, const char* in) {
std::string& s = *(std::string*)os;
int len = std::strlen(in);
s = std::string(in, in+len);
while (len > 0 && s[len-1]==' ')
--len;
s.erase(len);
}
// Set string from a fix-sized Fortran character array,
// stripping trailing blanks.
void openmm_string_set_(OpenMM_String*& os, const char* in, int len) {
std::string& s = *(std::string*)os;
s = std::string(in, in+len);
while (len > 0 && s[len-1]==' ')
--len;
s.erase(len);
}
//////////////////////
// OpenMM::Platform //
//////////////////////
void OpenMM_Platform_loadPluginsFromDirectory(const char* dir) {
printf("loadPlugins(0x%x)\n", dir);
OpenMM::Platform::loadPluginsFromDirectory(std::string(dir));
}
const char* OpenMM_Platform_getDefaultPluginsDirectory() {
static std::string dir;
dir = OpenMM::Platform::getDefaultPluginsDirectory();
const char* out = dir.c_str();
printf("def plugins dir=0x%x '%s'\n", out, out);
return dir.c_str();
}
void openmm_platform_loadpluginsfromdirectory_(const OpenMM_String* const& dir)
{ OpenMM_Platform_loadPluginsFromDirectory(OpenMM_String_getAsC(dir)); }
void openmm_platform_getdefaultpluginsdirectory_(OpenMM_String* const& dir)
{ OpenMM_String_set(dir, OpenMM_Platform_getDefaultPluginsDirectory()); }
////////////////////
// OpenMM::System //
////////////////////
OpenMM_System*
OpenMM_System_create() {
return (OpenMM_System*)new System();
}
void openmm_system_create_(OpenMM_System*& sys) {sys=OpenMM_System_create();}
void OpenMM_System_destroy(OpenMM_System* doomed) {
delete (System*)doomed;
}
void openmm_system_destroy_(OpenMM_System*& doomed)
{OpenMM_System_destroy(doomed); doomed=0;}
void OpenMM_System_addForce(OpenMM_System* sys, OpenMM_Force* frc) {
((System*)sys)->addForce((NonbondedForce*)frc);
}
void openmm_system_addforce_(OpenMM_System*& sys, OpenMM_Force*& frc)
{OpenMM_System_addForce(sys,frc);}
void OpenMM_System_addParticle(OpenMM_System* sys, double mass) {
((System*)sys)->addParticle(mass);
}
void openmm_system_addparticle_(OpenMM_System*& sys, const double& mass)
{OpenMM_System_addParticle(sys,mass);}
int OpenMM_System_getNumParticles(const OpenMM_System* sys) {
return ((const System*)sys)->getNumParticles();
}
int openmm_system_getnumparticles_(const OpenMM_System*& sys)
{return OpenMM_System_getNumParticles(sys);}
////////////////////////////
// OpenMM::NonbondedForce //
////////////////////////////
OpenMM_NonbondedForce* OpenMM_NonbondedForce_create()
{ return (OpenMM_NonbondedForce*)new NonbondedForce(); }
void openmm_nonbondedforce_create_(OpenMM_NonbondedForce*& frc)
{ frc = OpenMM_NonbondedForce_create();}
void OpenMM_NonbondedForce_destroy(OpenMM_NonbondedForce* doomed)
{ delete (NonbondedForce*)doomed; }
void openmm_nonbondedforce_destroy_(OpenMM_NonbondedForce*& doomed)
{ OpenMM_NonbondedForce_destroy(doomed); doomed = 0;}
// Fortran only: recast NonbondedForce as a Force.
void openmm_nonbondedforce_asforce_(OpenMM_NonbondedForce* const& nonbond,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)nonbond; }
void OpenMM_NonbondedForce_setNonbondedMethod(OpenMM_NonbondedForce* nbf,
OpenMM_NonbondedForce_NonbondedMethod method)
{ ((NonbondedForce*)nbf)->setNonbondedMethod(NonbondedForce::NonbondedMethod(method)); }
void openmm_nonbondedforce_setnonbondedmethod_(OpenMM_NonbondedForce*& nbf, const int& method)
{ OpenMM_NonbondedForce_setNonbondedMethod(nbf,OpenMM_NonbondedForce_NonbondedMethod(method));}
void OpenMM_NonbondedForce_setCutoffDistance(OpenMM_NonbondedForce* nbf, double d)
{ ((NonbondedForce*)nbf)->setCutoffDistance(d); }
void openmm_nonbondedforce_setcutoffdistance_(OpenMM_NonbondedForce*& nbf, const double& d)
{ OpenMM_NonbondedForce_setCutoffDistance(nbf,d);}
void OpenMM_NonbondedForce_setPeriodicBoxVectors(OpenMM_NonbondedForce* nbf,
const OpenMM_Vec3 a,const OpenMM_Vec3 b,const OpenMM_Vec3 c)
{
((NonbondedForce*)nbf)->setPeriodicBoxVectors(*(const Vec3*)a, *(const Vec3*)b, *(const Vec3*)c);
}
void openmm_nonbondedforce_setperiodicboxvectors_(OpenMM_NonbondedForce*& nbf,
const OpenMM_Vec3 a,const OpenMM_Vec3 b,const OpenMM_Vec3 c)
{ OpenMM_NonbondedForce_setPeriodicBoxVectors(nbf,a,b,c);}
void OpenMM_NonbondedForce_addParticle(OpenMM_NonbondedForce* nbf,
double charge, double sigmaInNm, double vdwEnergyInKJ)
{
((NonbondedForce*)nbf)->addParticle(charge, sigmaInNm, vdwEnergyInKJ);
}
void openmm_nonbondedforce_addparticle_(OpenMM_NonbondedForce*& nbf,
const double& charge, const double& sigmaInNm, const double& vdwEnergyInKJ)
{ OpenMM_NonbondedForce_addParticle(nbf,charge, sigmaInNm, vdwEnergyInKJ);}
//////////////////////////
// OpenMM::GBSAOBCForce //
//////////////////////////
OpenMM_GBSAOBCForce* OpenMM_GBSAOBCForce_create()
{ return (OpenMM_GBSAOBCForce*)new GBSAOBCForce(); }
void openmm_gbsaobcforce_create_(OpenMM_GBSAOBCForce*& frc)
{ frc = OpenMM_GBSAOBCForce_create();}
void OpenMM_GBSAOBCForce_destroy(OpenMM_GBSAOBCForce* doomed)
{ delete (GBSAOBCForce*)doomed; }
void openmm_gbsaobcforce_destroy_(OpenMM_GBSAOBCForce*& doomed)
{ OpenMM_GBSAOBCForce_destroy(doomed); doomed = 0;}
// Fortran only: recast NonbondedForce as a Force.
void openmm_gbsaobcforce_asforce_(OpenMM_GBSAOBCForce* const& gbsa,
OpenMM_Force*& force)
{ force = (OpenMM_Force*)gbsa; }
void OpenMM_GBSAOBCForce_setSolventDielectric(OpenMM_GBSAOBCForce* gbsa, double d)
{ ((GBSAOBCForce*)gbsa)->setSolventDielectric(d); }
void openmm_gbsaobcforce_setsolventdielectric_(OpenMM_GBSAOBCForce*& gbsa, const double& d)
{ OpenMM_GBSAOBCForce_setSolventDielectric(gbsa,d);}
void OpenMM_GBSAOBCForce_setSoluteDielectric(OpenMM_GBSAOBCForce* gbsa, double d)
{ ((GBSAOBCForce*)gbsa)->setSoluteDielectric(d); }
void openmm_gbsaobcforce_setsolutedielectric_(OpenMM_GBSAOBCForce*& gbsa, const double& d)
{ OpenMM_GBSAOBCForce_setSoluteDielectric(gbsa,d);}
void OpenMM_GBSAOBCForce_addParticle(OpenMM_GBSAOBCForce* gbsa,
double charge, double radiusInNm, double scalingFactor)
{
((GBSAOBCForce*)gbsa)->addParticle(charge, radiusInNm, scalingFactor);
}
void openmm_gbsaobcforce_addparticle_(OpenMM_GBSAOBCForce*& gbsa,
const double& charge, const double& radiusInNm, const double& scalingFactor)
{ OpenMM_GBSAOBCForce_addParticle(gbsa,charge, radiusInNm, scalingFactor);}
////////////////////////
// OpenMM::Integrator //
////////////////////////
void OpenMM_Integrator_step(OpenMM_Integrator* integ, int numSteps)
{ ((Integrator*)integ)->step(numSteps); }
void openmm_integrator_step_(OpenMM_Integrator* const& integ, int& numSteps)
{ OpenMM_Integrator_step(integ, numSteps); }
void OpenMM_Integrator_destroy(OpenMM_Integrator* doomed)
{ delete ((Integrator*)doomed); }
void openmm_integrator_destroy_(OpenMM_Integrator*& doomed)
{ OpenMM_Integrator_destroy(doomed); doomed = 0; }
// OpenMM::VerletIntegrator
OpenMM_VerletIntegrator* OpenMM_VerletIntegrator_create(double stepSzInPs)
{ return (OpenMM_VerletIntegrator*)new VerletIntegrator(stepSzInPs); }
void openmm_verletintegrator_create_(OpenMM_VerletIntegrator*& verlet, double& stepSzInPs)
{ verlet = OpenMM_VerletIntegrator_create(stepSzInPs); }
void OpenMM_VerletIntegrator_destroy(OpenMM_VerletIntegrator* doomed)
{ delete (VerletIntegrator*)doomed; }
void openmm_verletintegrator_destroy_(OpenMM_VerletIntegrator*& doomed)
{ OpenMM_VerletIntegrator_destroy(doomed); doomed = 0; }
// Fortran only: recast VerletIntegrator as an Integrator.
void openmm_verletintegrator_asintegrator_(OpenMM_VerletIntegrator* const& verlet,
OpenMM_Integrator*& integ)
{ integ = (OpenMM_Integrator*)verlet; }
void OpenMM_VerletIntegrator_step(OpenMM_VerletIntegrator* verlet, int numSteps)
{ ((VerletIntegrator*)verlet)->step(numSteps); }
void openmm_verletintegrator_step_(OpenMM_VerletIntegrator* const& verlet, int& numSteps)
{ OpenMM_VerletIntegrator_step(verlet, numSteps); }
// OpenMM::LangevinIntegrator
OpenMM_LangevinIntegrator* OpenMM_LangevinIntegrator_create(double temperature, double frictionInPs, double stepSzInPs)
{ return (OpenMM_LangevinIntegrator*)new LangevinIntegrator(temperature, frictionInPs, stepSzInPs); }
void openmm_langevinintegrator_create_(OpenMM_LangevinIntegrator*& langevin, double& temperature, double& frictionInPs, double& stepSzInPs)
{ langevin = OpenMM_LangevinIntegrator_create(temperature, frictionInPs, stepSzInPs); }
void OpenMM_LangevinIntegrator_destroy(OpenMM_LangevinIntegrator* doomed)
{ delete (LangevinIntegrator*)doomed; }
void openmm_langevinintegrator_destroy_(OpenMM_LangevinIntegrator*& doomed)
{ OpenMM_LangevinIntegrator_destroy(doomed); doomed = 0; }
// Fortran only: recast LangevinIntegrator as an Integrator.
void openmm_langevinintegrator_asintegrator_(OpenMM_LangevinIntegrator* const& langevin,
OpenMM_Integrator*& integ)
{ integ = (OpenMM_Integrator*)langevin; }
void OpenMM_LangevinIntegrator_step(OpenMM_LangevinIntegrator* langevin, int numSteps)
{ ((LangevinIntegrator*)langevin)->step(numSteps); }
void openmm_langevinintegrator_step_(OpenMM_LangevinIntegrator* const& langevin, int& numSteps)
{ OpenMM_LangevinIntegrator_step(langevin, numSteps); }
/////////////////////
// OpenMM::Context //
/////////////////////
OpenMM_Context* OpenMM_Context_create(OpenMM_System* sys, OpenMM_Integrator* integ) {
return (OpenMM_Context*)new OpenMM::OpenMMContext(*(System*)sys, *(Integrator*)integ);
}
void openmm_context_create_(OpenMM_Context*& context, OpenMM_System*& sys, OpenMM_Integrator*& integ)
{ context = OpenMM_Context_create(sys, integ); }
void OpenMM_Context_destroy(OpenMM_Context* doomed) {
delete (OpenMMContext*)doomed;
}
void openmm_context_destroy_(OpenMM_Context*& doomed)
{ OpenMM_Context_destroy(doomed); }
void OpenMM_Context_setPositions(OpenMM_Context* context, const OpenMM_Vec3Array* positions) {
((OpenMMContext*)context)->setPositions(*(const std::vector<Vec3>*)positions);
}
void openmm_context_setpositions_(OpenMM_Context*& context, const OpenMM_Vec3Array* const& positions)
{ OpenMM_Context_setPositions(context, positions); }
void OpenMM_Context_setVelocities(OpenMM_Context* context, const OpenMM_Vec3Array* velocities) {
((OpenMMContext*)context)->setVelocities(*(const std::vector<Vec3>*)velocities);
}
void openmm_context_setvelocities_(OpenMM_Context*& context, const OpenMM_Vec3Array* const& velocities)
{ OpenMM_Context_setVelocities(context, velocities); }
// Note that a Context creates the OpenMM::State object, but you have to destroy
// it using OpenMM_State_destroy.
OpenMM_State* OpenMM_Context_createState(const OpenMM_Context* context, int types) {
return (OpenMM_State*)new State(((OpenMMContext*)context)->getState(types));
}
void openmm_context_createstate_(const OpenMM_Context* const& context, const int& types, OpenMM_State*& state)
{ state=OpenMM_Context_createState(context, types); }
// Return a reference to a static null terminated C string containing the
// Platform name.
const char* OpenMM_Context_getPlatformName(const OpenMM_Context* context) {
static std::string platform;
platform = ((const OpenMMContext*)context)->getPlatform().getName();
return platform.c_str();
}
// Return a blank-padded Fortran string containing the Platform name. There
// is no terminating null.
void openmm_context_getplatformname_(const OpenMM_Context* const& context, char* buf, int len) {
const std::string name = ((const OpenMMContext*)context)->getPlatform().getName();
const int minLen = std::min((int)name.size(), len);
for (int i=0; i<minLen; ++i) buf[i] = name[i];
for (int i=minLen; i<len; ++i) buf[i] = ' ';
}
double OpenMM_Context_getTime(OpenMM_Context* context) {
return ((OpenMMContext*)context)->getTime();
}
double openmm_context_gettime_(OpenMM_Context* const& context)
{ return OpenMM_Context_getTime(context); }
///////////////////
// OpenMM::State //
///////////////////
void OpenMM_State_destroy(OpenMM_State* doomed)
{ delete (State*)doomed; }
void openmm_state_destroy_(OpenMM_State*& doomed)
{ OpenMM_State_destroy(doomed); doomed=0; }
double OpenMM_State_getTime(const OpenMM_State* state)
{ return ((const State*)state)->getTime(); }
double openmm_state_gettime_(const OpenMM_State* const& state)
{ return OpenMM_State_getTime(state); }
double OpenMM_State_getPotentialEnergy(const OpenMM_State* state)
{ return ((const State*)state)->getPotentialEnergy(); }
double openmm_state_getpotentialenergy_(const OpenMM_State* const& state)
{ return OpenMM_State_getPotentialEnergy(state); }
double OpenMM_State_getKineticEnergy(const OpenMM_State* state)
{ return ((const State*)state)->getKineticEnergy(); }
double openmm_state_getkineticenergy_(const OpenMM_State* const& state)
{ return OpenMM_State_getKineticEnergy(state); }
const OpenMM_Vec3Array* OpenMM_State_getPositions(const OpenMM_State* state)
{ return (const OpenMM_Vec3Array*)&((const State*)state)->getPositions(); }
void openmm_state_getpositions_(const OpenMM_State* const& state, const OpenMM_Vec3Array*& positions)
{ positions = OpenMM_State_getPositions(state); }
const OpenMM_Vec3Array* OpenMM_State_getVelocities(const OpenMM_State* state)
{ return (const OpenMM_Vec3Array*)&((const State*)state)->getVelocities(); }
void openmm_state_getvelocities_(const OpenMM_State* const& state, const OpenMM_Vec3Array*& velocities)
{ velocities = OpenMM_State_getVelocities(state); }
} // extern "C"
examples/wrappers/OpenMM_CWrapper.h 0 → 100644
View file @ be08b945
// -----------------------------------------------------------------------------
// OpenMM(tm) example C wrapper function declarations (June 2009)
// -----------------------------------------------------------------------------
// 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 not
// an official part of OpenMM; it is just an example of how the C++ API can be
// wrapped for access from C.
// -----------------------------------------------------------------------------
#ifndef OPENMM_CWRAPPER_H
#define OPENMM_CWRAPPER_H
#if defined(__cplusplus)
#include <cmath>
#else
#include <math.h>
#endif
/*
* This header file is intended to be included in a C compilation unit so must
* not use any C++ features that are not also present in ANSI C.
*/
/* These incomplete types are declared so we can have unique pointer types. */
typedef struct OpenMM_System_s OpenMM_System;
typedef struct OpenMM_Context_s OpenMM_Context;
typedef double OpenMM_Vec3[3];
typedef struct OpenMM_Vec3Array_s OpenMM_Vec3Array;
typedef struct OpenMM_String_s OpenMM_String;
/*
* OpenMM_Integrator is the generic type for all integrators. Cast your
* specific pointer type to the generic one for communication with functions
* that take type OpenMM_Integrator.
*/
typedef struct OpenMM_Integrator_s OpenMM_Integrator;
typedef struct OpenMM_VerletIntegrator_s OpenMM_VerletIntegrator;
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 enum {
OpenMM_NonbondedForce_NoCutoff = 0,
OpenMM_NonbondedForce_CutoffNonPeriodic = 1,
OpenMM_NonbondedForce_CutoffPeriodic = 2,
OpenMM_NonbondedForce_Ewald = 3
} OpenMM_NonbondedForce_NonbondedMethod;
typedef struct OpenMM_State_s OpenMM_State;
typedef enum {
OpenMM_State_Positions = 1,
OpenMM_State_Velocities = 2,
OpenMM_State_Forces = 4,
OpenMM_State_Energy = 8,
OpenMM_State_Parameters = 16
} OpenMM_State_DataType;
/* Conversion constants from openmm/Units.h */
/*
* The number of nanometers in an Angstrom.
*/
static const double OpenMM_NmPerAngstrom = 0.1;
/*
* The number of Angstroms in a nanometer.
*/
static const double OpenMM_AngstromsPerNm = 10.0;
/*
* The number of picoseconds in a femtosecond.
*/
static const double OpenMM_PsPerFs = 0.001;
/*
* The number of femtoseconds in a picosecond.
*/
static const double OpenMM_FsPerPs = 1000.0;
/*
* The number of kJ in a kcal.
*/
static const double OpenMM_KJPerKcal = 4.184;
/*
* The number of kcal in a kJ.
*/
static const double OpenMM_KcalPerKJ = 1.0/4.184;
/*
* The number of radians in a degree.
*/
static const double OpenMM_RadiansPerDegree = 3.1415926535897932385/180.0;
/*
* The number of degrees in a radian.
*/
static const double OpenMM_DegreesPerRadian = 180.0/3.1415926535897932385;
/*
* This is the conversion factor that takes you from a van der Waals radius
* (defined as 1/2 the minimum energy separation) to the related Lennard Jones
* "sigma" parameter (defined as the zero crossing separation). The value
* is 2*pow(2, -1/6).
*/
static const double OpenMM_SigmaPerVdwRadius = 1.78179743628068;
#if defined(__cplusplus)
extern "C" {
#endif
/* OpenMM_Vec3Array */
extern OpenMM_Vec3Array* OpenMM_Vec3Array_create(int n);
extern int OpenMM_Vec3Array_size(const OpenMM_Vec3Array*);
extern void OpenMM_Vec3Array_resize(OpenMM_Vec3Array*, int n);
extern void OpenMM_Vec3Array_destroy(OpenMM_Vec3Array*);
extern void OpenMM_Vec3Array_append(OpenMM_Vec3Array*, const double[3]);
extern void OpenMM_Vec3Array_get(const OpenMM_Vec3Array*, int i, double[3]);
/* OpenMM_String */
extern OpenMM_String* OpenMM_String_create(const char* init);
extern void OpenMM_String_destroy(OpenMM_String*);
extern int OpenMM_String_length(const OpenMM_String*);
extern const char* OpenMM_String_getAsC(const OpenMM_String*);
extern void OpenMM_String_get(const OpenMM_String*, char* buf, int buflen);
extern void OpenMM_String_set(OpenMM_String*, const char* buf);
/* OpenMM::Platform */
extern void OpenMM_Platform_loadPluginsFromDirectory(const char*);
extern const char* OpenMM_Platform_getDefaultPluginsDirectory();
/* OpenMM::System */
extern OpenMM_System* OpenMM_System_create();
extern void OpenMM_System_destroy (OpenMM_System*);
extern void OpenMM_System_addForce(OpenMM_System*, OpenMM_Force*);
extern void OpenMM_System_addParticle(OpenMM_System*, double mass);
/* OpenMM::NonbondedForce */
extern OpenMM_NonbondedForce* OpenMM_NonbondedForce_create();
extern void OpenMM_NonbondedForce_destroy (OpenMM_NonbondedForce*);
extern void OpenMM_NonbondedForce_setNonbondedMethod (OpenMM_NonbondedForce*,
OpenMM_NonbondedForce_NonbondedMethod);
extern void OpenMM_NonbondedForce_setCutoffDistance (OpenMM_NonbondedForce*, double);
extern void OpenMM_NonbondedForce_setPeriodicBoxVectors(OpenMM_NonbondedForce*,
const OpenMM_Vec3,const OpenMM_Vec3,const OpenMM_Vec3);
extern void OpenMM_NonbondedForce_addParticle(OpenMM_NonbondedForce*,
double charge,
double sigmaInNm,
double vdwEnergyInKJ);
/* OpenMM::GBSAOBCForce */
extern OpenMM_GBSAOBCForce* OpenMM_GBSAOBCForce_create();
extern void OpenMM_GBSAOBCForce_destroy (OpenMM_GBSAOBCForce*);
extern void OpenMM_GBSAOBCForce_setSolventDielectric(OpenMM_GBSAOBCForce*, double);
extern void OpenMM_GBSAOBCForce_setSoluteDielectric (OpenMM_GBSAOBCForce*, double);
extern void OpenMM_GBSAOBCForce_addParticle(OpenMM_GBSAOBCForce*,
double charge,
double radiusInNm,
double scalingFactor);
/* OpenMM::Integrator */
extern void OpenMM_Integrator_step(OpenMM_Integrator*, int numSteps);
extern void OpenMM_Integrator_destroy(OpenMM_Integrator*);
/* OpenMM::VerletIntegrator */
extern OpenMM_VerletIntegrator* OpenMM_VerletIntegrator_create(double stepSzInPs);
extern void OpenMM_VerletIntegrator_destroy(OpenMM_VerletIntegrator*);
extern void OpenMM_VerletIntegrator_step(OpenMM_VerletIntegrator*, int numSteps);
/* OpenMM::LangevinIntegrator */
extern OpenMM_LangevinIntegrator* OpenMM_LangevinIntegrator_create(double temperature, double frictionInPs, double stepSzInPs);
extern void OpenMM_VLangevinIntegrator_destroy(OpenMM_LangevinIntegrator*);
extern void OpenMM_LangevinIntegrator_step(OpenMM_LangevinIntegrator*, int numSteps);
/* OpenMM::Context */
extern OpenMM_Context* OpenMM_Context_create(OpenMM_System*, OpenMM_Integrator*);
extern void OpenMM_Context_destroy(OpenMM_Context*);
extern void OpenMM_Context_setPositions(OpenMM_Context*, const OpenMM_Vec3Array*);
extern void OpenMM_Context_setVelocities(OpenMM_Context*, const OpenMM_Vec3Array*);
extern OpenMM_State* OpenMM_Context_createState(const OpenMM_Context*, int types);
extern const char* OpenMM_Context_getPlatformName(const OpenMM_Context*);
extern double OpenMM_Context_getTime(OpenMM_Context*);
/* OpenMM::State */
extern void OpenMM_State_destroy(OpenMM_State*);
extern double OpenMM_State_getTime(const OpenMM_State*);
extern double OpenMM_State_getPotentialEnergy(const OpenMM_State*);
extern double OpenMM_State_getKineticEnergy(const OpenMM_State*);
extern const OpenMM_Vec3Array* OpenMM_State_getPositions(const OpenMM_State*);
extern const OpenMM_Vec3Array* OpenMM_State_getVelocities(const OpenMM_State*);
#if defined(__cplusplus)
}
#endif
static void OpenMM_Vec3_scale(const OpenMM_Vec3 in, double s, OpenMM_Vec3 out) {
out[0] = in[0]*s; out[1] = in[1]*s; out[2] = in[2]*s;
}
static void OpenMM_Vec3_set(double x, double y, double z, OpenMM_Vec3 out) {
out[0] = x; out[1] = y; out[2] = z;
}
#endif /*OPENMM_CWRAPPER_H*/
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