1 #ifndef OPENMM_GBSAOBCFORCEFIELD_H_
2 #define OPENMM_GBSAOBCFORCEFIELD_H_
37 #include "internal/windowsExport.h"
72 CutoffNonPeriodic = 1,
87 return particles.size();
98 int addParticle(
double charge,
double radius,
double scalingFactor);
107 void getParticleParameters(
int index,
double& charge,
double& radius,
double& scalingFactor)
const;
116 void setParticleParameters(
int index,
double charge,
double radius,
double scalingFactor);
121 return solventDielectric;
127 solventDielectric = dielectric;
133 return soluteDielectric;
139 soluteDielectric = dielectric;
144 NonbondedMethod getNonbondedMethod()
const;
148 void setNonbondedMethod(NonbondedMethod method);
155 double getCutoffDistance()
const;
162 void setCutoffDistance(
double distance);
174 void updateParametersInContext(
Context& context);
179 NonbondedMethod nonbondedMethod;
180 double cutoffDistance, solventDielectric, soluteDielectric;
181 std::vector<ParticleInfo> particles;
188 class GBSAOBCForce::ParticleInfo {
190 double charge, radius, scalingFactor;
192 charge = radius = scalingFactor = 0.0;
194 ParticleInfo(
double charge,
double radius,
double scalingFactor) :
195 charge(charge), radius(radius), scalingFactor(scalingFactor) {