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Commit 36e01b67 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Added defaults to make serialization of CustomNonbondedForce and...

Added defaults to make serialization of CustomNonbondedForce and NonbondedForce backward-compatible.
parent d0186cb2
#ifndef OPENMM_CUSTOMNONBONDEDFORCE_H_
#define OPENMM_CUSTOMNONBONDEDFORCE_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "TabulatedFunction.h"
#include "Force.h"
#include "Vec3.h"
#include <map>
#include <set>
#include <utility>
#include <vector>
#include "internal/windowsExport.h"
namespace OpenMM {
/**
* This class implements nonbonded interactions between particles. Unlike NonbondedForce, the functional form
* of the interaction is completely customizable, and may involve arbitrary algebraic expressions and tabulated
* functions. It may depend on the distance between particles, as well as on arbitrary global and
* per-particle parameters. It also optionally supports periodic boundary conditions and cutoffs for long range interactions.
*
* To use this class, create a CustomNonbondedForce object, passing an algebraic expression to the constructor
* that defines the interaction energy between each pair of particles. The expression may depend on r, the distance
* between the particles, as well as on any parameters you choose. Then call addPerParticleParameter() to define per-particle
* parameters, and addGlobalParameter() to define global parameters. The values of per-particle parameters are specified as
* part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().
*
* Next, call addParticle() once for each particle in the System to set the values of its per-particle parameters.
* The number of particles for which you set parameters must be exactly equal to the number of particles in the
* System, or else an exception will be thrown when you try to create a Context. After a particle has been added,
* you can modify its parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist
* unless you call updateParametersInContext().
*
* CustomNonbondedForce also lets you specify "exclusions", particular pairs of particles whose interactions should be
* omitted from force and energy calculations. This is most often used for particles that are bonded to each other.
*
* As an example, the following code creates a CustomNonbondedForce that implements a 12-6 Lennard-Jones potential:
*
* <tt>CustomNonbondedForce* force = new CustomNonbondedForce("4*epsilon*((sigma/r)^12-(sigma/r)^6); sigma=0.5*(sigma1+sigma2); epsilon=sqrt(epsilon1*epsilon2)");</tt>
*
* This force depends on two parameters: sigma and epsilon. The following code defines these as per-particle parameters:
*
* <tt><pre>
* force->addPerParticleParameter("sigma");
* force->addPerParticleParameter("epsilon");
* </pre></tt>
*
* The expression <i>must</i> be symmetric with respect to the two particles. It typically will only be evaluated once
* for each pair of particles, and no guarantee is made about which particle will be identified as "particle 1". In the
* above example, the energy only depends on the products sigma1*sigma2 and epsilon1*epsilon2, both of which are unchanged
* if the labels 1 and 2 are reversed. In contrast, if it depended on the difference sigma1-sigma2, the results would
* be undefined, because reversing the labels 1 and 2 would change the energy.
*
* CustomNonbondedForce can operate in two modes. By default, it computes the interaction of every particle in the System
* with every other particle. Alternatively, you can restrict it to only a subset of particle pairs. To do this, specify
* one or more "interaction groups". An interaction group consists of two sets of particles that should interact with
* each other. Every particle in the first set interacts with every particle in the second set. For example, you might use
* this feature to compute a solute-solvent interaction energy, while omitting all interactions between two solute atoms
* or two solvent atoms.
*
* To create an interaction group, call addInteractionGroup(). You may add as many interaction groups as you want.
* Be aware of the following:
*
* <ul>
* <li>Exclusions are still taken into account, so the interactions between excluded pairs are omitted.</li>
* <li>Likewise, a particle will never interact with itself, even if it appears in both sets of an interaction group.</li>
* <li>If a particle pair appears in two different interaction groups, its interaction will be computed twice. This is
* sometimes useful, but be aware of it so you do not accidentally create unwanted duplicate interactions.</li>
* <li>If you do not add any interaction groups to a CustomNonbondedForce, it operates in the default mode where every
* particle interacts with every other particle.</li>
* </ul>
*
* When using a cutoff, by default the interaction is sharply truncated at the cutoff distance.
* Optionally you can instead use a switching function to make the interaction smoothly go to zero over a finite
* distance range. To enable this, call setUseSwitchingFunction(). You must also call setSwitchingDistance()
* to specify the distance at which the interaction should begin to decrease. The switching distance must be
* less than the cutoff distance. Of course, you could also incorporate the switching function directly into your
* energy expression, but there are several advantages to keeping it separate. It makes your energy expression simpler
* to write and understand. It allows you to use the same energy expression with or without a cutoff. Also, when using
* a long range correction (see below), separating out the switching function allows the correction to be calculated
* more accurately.
*
* Another optional feature of this class is to add a contribution to the energy which approximates the effect of all
* interactions beyond the cutoff in a periodic system. When running a simulation at constant pressure, this can improve
* the quality of the result. Call setUseLongRangeCorrection() to enable it.
*
* Computing the long range correction takes negligible work in each time step, but it does require an expensive precomputation
* at the start of the simulation. Furthermore, that precomputation must be repeated every time a global parameter changes
* (or when you modify per-particle parameters by calling updateParametersInContext()). This means that if parameters change
* frequently, the long range correction can be very slow. For this reason, it is disabled by default.
*
* Expressions may involve the operators + (add), - (subtract), * (multiply), / (divide), and ^ (power), and the following
* functions: sqrt, exp, log, sin, cos, sec, csc, tan, cot, asin, acos, atan, sinh, cosh, tanh, erf, erfc, min, max, abs, step, delta. All trigonometric functions
* are defined in radians, and log is the natural logarithm. step(x) = 0 if x is less than 0, 1 otherwise. delta(x) = 1 if x is 0, 0 otherwise. The names of per-particle parameters
* have the suffix "1" or "2" appended to them to indicate the values for the two interacting particles. As seen in the above example,
* the expression may also involve intermediate quantities that are defined following the main expression, using ";" as a separator.
*
* In addition, you can call addTabulatedFunction() to define a new function based on tabulated values. You specify the function by
* creating a TabulatedFunction object. That function can then appear in the expression.
*/
class OPENMM_EXPORT CustomNonbondedForce : public Force {
public:
/**
* This is an enumeration of the different methods that may be used for handling long range nonbonded forces.
*/
enum NonbondedMethod {
/**
* No cutoff is applied to nonbonded interactions. The full set of N^2 interactions is computed exactly.
* This necessarily means that periodic boundary conditions cannot be used. This is the default.
*/
NoCutoff = 0,
/**
* Interactions beyond the cutoff distance are ignored.
*/
CutoffNonPeriodic = 1,
/**
* Periodic boundary conditions are used, so that each particle interacts only with the nearest periodic copy of
* each other particle. Interactions beyond the cutoff distance are ignored.
*/
CutoffPeriodic = 2,
};
/**
* Create a CustomNonbondedForce.
*
* @param energy an algebraic expression giving the interaction energy between two particles as a function
* of r, the distance between them, as well as any global and per-particle parameters
*/
explicit CustomNonbondedForce(const std::string& energy);
~CustomNonbondedForce();
/**
* Get the number of particles for which force field parameters have been defined.
*/
int getNumParticles() const {
return particles.size();
}
/**
* Get the number of particle pairs whose interactions should be excluded.
*/
int getNumExclusions() const {
return exclusions.size();
}
/**
* Get the number of per-particle parameters that the interaction depends on.
*/
int getNumPerParticleParameters() const {
return parameters.size();
}
/**
* Get the number of global parameters that the interaction depends on.
*/
int getNumGlobalParameters() const {
return globalParameters.size();
}
/**
* Get the number of tabulated functions that have been defined.
*/
int getNumTabulatedFunctions() const {
return functions.size();
}
/**
* Get the number of tabulated functions that have been defined.
*
* @deprecated This method exists only for backward compatibility. Use getNumTabulatedFunctions() instead.
*/
int getNumFunctions() const {
return functions.size();
}
/**
* Get the number of interaction groups that have been defined.
*/
int getNumInteractionGroups() const {
return interactionGroups.size();
}
/**
* Get the algebraic expression that gives the interaction energy between two particles
*/
const std::string& getEnergyFunction() const;
/**
* Set the algebraic expression that gives the interaction energy between two particles
*/
void setEnergyFunction(const std::string& energy);
/**
* Get the method used for handling long range nonbonded interactions.
*/
NonbondedMethod getNonbondedMethod() const;
/**
* Set the method used for handling long range nonbonded interactions.
*/
void setNonbondedMethod(NonbondedMethod method);
/**
* Get the cutoff distance (in nm) being used for nonbonded interactions. If the NonbondedMethod in use
* is NoCutoff, this value will have no effect.
*
* @return the cutoff distance, measured in nm
*/
double getCutoffDistance() const;
/**
* Set the cutoff distance (in nm) being used for nonbonded interactions. If the NonbondedMethod in use
* is NoCutoff, this value will have no effect.
*
* @param distance the cutoff distance, measured in nm
*/
void setCutoffDistance(double distance);
/**
* Get whether a switching function is applied to the interaction. If the nonbonded method is set
* to NoCutoff, this option is ignored.
*/
bool getUseSwitchingFunction() const;
/**
* Set whether a switching function is applied to the interaction. If the nonbonded method is set
* to NoCutoff, this option is ignored.
*/
void setUseSwitchingFunction(bool use);
/**
* Get the distance at which the switching function begins to reduce the interaction. This must be
* less than the cutoff distance.
*/
double getSwitchingDistance() const;
/**
* Set the distance at which the switching function begins to reduce the interaction. This must be
* less than the cutoff distance.
*/
void setSwitchingDistance(double distance);
/**
* Get whether to add a correction to the energy to compensate for the cutoff and switching function.
* This has no effect if periodic boundary conditions are not used.
*/
bool getUseLongRangeCorrection() const;
/**
* Set whether to add a correction to the energy to compensate for the cutoff and switching function.
* This has no effect if periodic boundary conditions are not used.
*/
void setUseLongRangeCorrection(bool use);
/**
* Add a new per-particle parameter that the interaction may depend on.
*
* @param name the name of the parameter
* @return the index of the parameter that was added
*/
int addPerParticleParameter(const std::string& name);
/**
* Get the name of a per-particle parameter.
*
* @param index the index of the parameter for which to get the name
* @return the parameter name
*/
const std::string& getPerParticleParameterName(int index) const;
/**
* Set the name of a per-particle parameter.
*
* @param index the index of the parameter for which to set the name
* @param name the name of the parameter
*/
void setPerParticleParameterName(int index, const std::string& name);
/**
* Add a new global parameter that the interaction may depend on.
*
* @param name the name of the parameter
* @param defaultValue the default value of the parameter
* @return the index of the parameter that was added
*/
int addGlobalParameter(const std::string& name, double defaultValue);
/**
* Get the name of a global parameter.
*
* @param index the index of the parameter for which to get the name
* @return the parameter name
*/
const std::string& getGlobalParameterName(int index) const;
/**
* Set the name of a global parameter.
*
* @param index the index of the parameter for which to set the name
* @param name the name of the parameter
*/
void setGlobalParameterName(int index, const std::string& name);
/**
* Get the default value of a global parameter.
*
* @param index the index of the parameter for which to get the default value
* @return the parameter default value
*/
double getGlobalParameterDefaultValue(int index) const;
/**
* Set the default value of a global parameter.
*
* @param index the index of the parameter for which to set the default value
* @param name the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
* Add the nonbonded force parameters for a particle. This should be called once for each particle
* in the System. When it is called for the i'th time, it specifies the parameters for the i'th particle.
*
* @param parameters the list of parameters for the new particle
* @return the index of the particle that was added
*/
int addParticle(const std::vector<double>& parameters);
/**
* Get the nonbonded force parameters for a particle.
*
* @param index the index of the particle for which to get parameters
* @param parameters the list of parameters for the specified particle
*/
void getParticleParameters(int index, std::vector<double>& parameters) const;
/**
* Set the nonbonded force parameters for a particle.
*
* @param index the index of the particle for which to set parameters
* @param parameters the list of parameters for the specified particle
*/
void setParticleParameters(int index, const std::vector<double>& parameters);
/**
* Add a particle pair to the list of interactions that should be excluded.
*
* @param particle1 the index of the first particle in the pair
* @param particle2 the index of the second particle in the pair
* @return the index of the exclusion that was added
*/
int addExclusion(int particle1, int particle2);
/**
* Get the particles in a pair whose interaction should be excluded.
*
* @param index the index of the exclusion for which to get particle indices
* @param particle1 the index of the first particle in the pair
* @param particle2 the index of the second particle in the pair
*/
void getExclusionParticles(int index, int& particle1, int& particle2) const;
/**
* Set the particles in a pair whose interaction should be excluded.
*
* @param index the index of the exclusion for which to set particle indices
* @param particle1 the index of the first particle in the pair
* @param particle2 the index of the second particle in the pair
*/
void setExclusionParticles(int index, int particle1, int particle2);
/**
* Add a tabulated function that may appear in the energy expression.
*
* @param name the name of the function as it appears in expressions
* @param function a TabulatedFunction object defining the function. The TabulatedFunction
* should have been created on the heap with the "new" operator. The
* Force takes over ownership of it, and deletes it when the Force itself is deleted.
* @return the index of the function that was added
*/
int addTabulatedFunction(const std::string& name, TabulatedFunction* function);
/**
* Get a const reference to a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the TabulatedFunction object defining the function
*/
const TabulatedFunction& getTabulatedFunction(int index) const;
/**
* Get a reference to a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the TabulatedFunction object defining the function
*/
TabulatedFunction& getTabulatedFunction(int index);
/**
* Get the name of a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the name of the function as it appears in expressions
*/
const std::string& getTabulatedFunctionName(int index) const;
/**
* Add a tabulated function that may appear in the energy expression.
*
* @deprecated This method exists only for backward compatibility. Use addTabulatedFunction() instead.
*/
int addFunction(const std::string& name, const std::vector<double>& values, double min, double max);
/**
* Get the parameters for a tabulated function that may appear in the energy expression.
*
* @deprecated This method exists only for backward compatibility. Use getTabulatedFunctionParameters() instead.
* If the specified function is not a Continuous1DFunction, this throws an exception.
*/
void getFunctionParameters(int index, std::string& name, std::vector<double>& values, double& min, double& max) const;
/**
* Set the parameters for a tabulated function that may appear in the energy expression.
*
* @deprecated This method exists only for backward compatibility. Use setTabulatedFunctionParameters() instead.
* If the specified function is not a Continuous1DFunction, this throws an exception.
*/
void setFunctionParameters(int index, const std::string& name, const std::vector<double>& values, double min, double max);
/**
* Add an interaction group. An interaction will be computed between every particle in set1 and every particle in set2.
*
* @param set1 the first set of particles forming the interaction group
* @param set2 the second set of particles forming the interaction group
* @return the index of the interaction group that was added
*/
int addInteractionGroup(const std::set<int>& set1, const std::set<int>& set2);
/**
* Get the parameters for an interaction group.
*
* @param index the index of the interaction group for which to get parameters
* @param set1 the first set of particles forming the interaction group
* @param set2 the second set of particles forming the interaction group
*/
void getInteractionGroupParameters(int index, std::set<int>& set1, std::set<int>& set2) const;
/**
* Set the parameters for an interaction group.
*
* @param index the index of the interaction group for which to set parameters
* @param set1 the first set of particles forming the interaction group
* @param set2 the second set of particles forming the interaction group
*/
void setInteractionGroupParameters(int index, const std::set<int>& set1, const std::set<int>& set2);
/**
* Update the per-particle parameters in a Context to match those stored in this Force object. This method provides
* an efficient method to update certain parameters in an existing Context without needing to reinitialize it.
* Simply call setParticleParameters() to modify this object's parameters, then call updateParametersInContext()
* to copy them over to the Context.
*
* This method has several limitations. The only information it updates is the values of per-particle parameters.
* All other aspects of the Force (the energy function, nonbonded method, cutoff distance, etc.) are unaffected and can
* only be changed by reinitializing the Context. Also, this method cannot be used to add new particles, only to change
* the parameters of existing ones.
*/
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl() const;
private:
class ParticleInfo;
class PerParticleParameterInfo;
class GlobalParameterInfo;
class ExclusionInfo;
class FunctionInfo;
class InteractionGroupInfo;
NonbondedMethod nonbondedMethod;
double cutoffDistance, switchingDistance;
bool useSwitchingFunction, useLongRangeCorrection;
std::string energyExpression;
std::vector<PerParticleParameterInfo> parameters;
std::vector<GlobalParameterInfo> globalParameters;
std::vector<ParticleInfo> particles;
std::vector<ExclusionInfo> exclusions;
std::vector<FunctionInfo> functions;
std::vector<InteractionGroupInfo> interactionGroups;
};
/**
* This is an internal class used to record information about a particle.
* @private
*/
class CustomNonbondedForce::ParticleInfo {
public:
std::vector<double> parameters;
ParticleInfo() {
}
ParticleInfo(const std::vector<double>& parameters) : parameters(parameters) {
}
};
/**
* This is an internal class used to record information about a per-particle parameter.
* @private
*/
class CustomNonbondedForce::PerParticleParameterInfo {
public:
std::string name;
PerParticleParameterInfo() {
}
PerParticleParameterInfo(const std::string& name) : name(name) {
}
};
/**
* This is an internal class used to record information about a global parameter.
* @private
*/
class CustomNonbondedForce::GlobalParameterInfo {
public:
std::string name;
double defaultValue;
GlobalParameterInfo() {
}
GlobalParameterInfo(const std::string& name, double defaultValue) : name(name), defaultValue(defaultValue) {
}
};
/**
* This is an internal class used to record information about an exclusion.
* @private
*/
class CustomNonbondedForce::ExclusionInfo {
public:
int particle1, particle2;
ExclusionInfo() {
particle1 = particle2 = -1;
}
ExclusionInfo(int particle1, int particle2) :
particle1(particle1), particle2(particle2) {
}
};
/**
* This is an internal class used to record information about a tabulated function.
* @private
*/
class CustomNonbondedForce::FunctionInfo {
public:
std::string name;
TabulatedFunction* function;
FunctionInfo() {
}
FunctionInfo(const std::string& name, TabulatedFunction* function) : name(name), function(function) {
}
};
/**
* This is an internal class used to record information about an interaction group.
* @private
*/
class CustomNonbondedForce::InteractionGroupInfo {
public:
std::set<int> set1, set2;
InteractionGroupInfo() {
}
InteractionGroupInfo(const std::set<int>& set1, const std::set<int>& set2) :
set1(set1), set2(set2) {
}
};
} // namespace OpenMM
#endif /*OPENMM_CUSTOMNONBONDEDFORCE_H_*/
#ifndef OPENMM_ASSERTIONUTILITIES_H_
#define OPENMM_ASSERTIONUTILITIES_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This file provides a variety of macros useful in test cases.
*/
#include "windowsExport.h"
#include <cmath>
#include <sstream>
namespace OpenMM {
void OPENMM_EXPORT throwException(const char* file, int line, const std::string& details);
} // namespace OpenMM
#define ASSERT(cond) {if (!(cond)) throwException(__FILE__, __LINE__, "");};
#define ASSERT_EQUAL(expected, found) {if (!((expected) == (found))) {std::stringstream details; details << "Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_TOL(expected, found, tol) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << "Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_VEC(expected, found, tol) {double _norm_ = std::sqrt((expected).dot(expected)); double _scale_ = _norm_ > 1.0 ? _norm_ : 1.0; if ((std::abs(((expected)[0])-((found)[0]))/_scale_ > (tol)) || (std::abs(((expected)[1])-((found)[1]))/_scale_ > (tol)) || (std::abs(((expected)[2])-((found)[2]))/_scale_ > (tol))) {std::stringstream details; details << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_USUALLY_TRUE(cond) {if (!(cond)) throwException(__FILE__, __LINE__, "(This test is stochastic and may occasionally fail)");};
#define ASSERT_USUALLY_EQUAL_TOL(expected, found, tol) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << "Expected "<<(expected)<<", found "<<(found)<<" (This test is stochastic and may occasionally fail)"; throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_VALID_INDEX(index, vector) {if (index < 0 || index >= (int) vector.size()) throwException(__FILE__, __LINE__, "Index out of range");};
#endif /*OPENMM_ASSERTIONUTILITIES_H_*/
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