Commit a1953312 authored by Robert McGibbon's avatar Robert McGibbon
Browse files

Merge branch 'docstrings' of github.com:rmcgibbo/openmm into docstrings

parents d137b536 d74a4cc1
......@@ -85,8 +85,8 @@ public:
* Get the energy values of a map.
*
* @param index the index of the map for which to get energy values
* @param size the size of the map along each dimension
* @param energy the energy values for the map. This must be of length size*size.
* @param[out] size the size of the map along each dimension
* @param[out] energy the energy values for the map. This must be of length size*size.
* The element energy[i+size*j] contains the energy when the first
* torsion angle equals i*2*PI/size and the second torsion angle
* equals j*2*PI/size.
......@@ -122,15 +122,15 @@ public:
* Get the force field parameters for a CMAP torsion term.
*
* @param index the index of the torsion for which to get parameters
* @param map the index of the map to use for this term
* @param a1 the index of the first particle forming the first torsion
* @param a2 the index of the second particle forming the first torsion
* @param a3 the index of the third particle forming the first torsion
* @param a4 the index of the fourth particle forming the first torsion
* @param b1 the index of the first particle forming the second torsion
* @param b2 the index of the second particle forming the second torsion
* @param b3 the index of the third particle forming the second torsion
* @param b4 the index of the fourth particle forming the second torsion
* @param[out] map the index of the map to use for this term
* @param[out] a1 the index of the first particle forming the first torsion
* @param[out] a2 the index of the second particle forming the first torsion
* @param[out] a3 the index of the third particle forming the first torsion
* @param[out] a4 the index of the fourth particle forming the first torsion
* @param[out] b1 the index of the first particle forming the second torsion
* @param[out] b2 the index of the second particle forming the second torsion
* @param[out] b3 the index of the third particle forming the second torsion
* @param[out] b4 the index of the fourth particle forming the second torsion
*/
void getTorsionParameters(int index, int& map, int& a1, int& a2, int& a3, int& a4, int& b1, int& b2, int& b3, int& b4) const;
/**
......
......@@ -159,7 +159,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -176,10 +176,10 @@ public:
* Get the force field parameters for an angle term.
*
* @param index the index of the angle for which to get parameters
* @param particle1 the index of the first particle connected by the angle
* @param particle2 the index of the second particle connected by the angle
* @param particle3 the index of the third particle connected by the angle
* @param parameters the list of parameters for the angle
* @param[out] particle1 the index of the first particle connected by the angle
* @param[out] particle2 the index of the second particle connected by the angle
* @param[out] particle3 the index of the third particle connected by the angle
* @param[out] parameters the list of parameters for the angle
*/
void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, std::vector<double>& parameters) const;
/**
......
......@@ -159,7 +159,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -175,9 +175,9 @@ public:
* Get the force field parameters for a bond term.
*
* @param index the index of the bond for which to get parameters
* @param particle1 the index of the first particle connected by the bond
* @param particle2 the index of the second particle connected by the bond
* @param parameters the list of parameters for the bond
* @param[out] particle1 the index of the first particle connected by the bond
* @param[out] particle2 the index of the second particle connected by the bond
* @param[out] parameters the list of parameters for the bond
*/
void getBondParameters(int index, int& particle1, int& particle2, std::vector<double>& parameters) const;
/**
......
......@@ -226,7 +226,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -242,8 +242,8 @@ public:
* Get the properties of a group.
*
* @param index the index of the group to get
* @param particles the indices of the particles in the group
* @param weights the weight used for each particle when computing the center position.
* @param[out] particles the indices of the particles in the group
* @param[out] weights the weight used for each particle when computing the center position.
* If no weights were specified, this vector will be empty indicating that particle
* masses should be used as weights.
*/
......@@ -269,8 +269,8 @@ public:
* Get the properties of a bond.
*
* @param index the index of the bond to get
* @param groups the indices of the groups in the bond
* @param parameters the list of per-bond parameter values for the bond
* @param[out] groups the indices of the groups in the bond
* @param[out] parameters the list of per-bond parameter values for the bond
*/
void getBondParameters(int index, std::vector<int>& groups, std::vector<double>& parameters) const;
/**
......
......@@ -209,7 +209,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -224,8 +224,8 @@ public:
* Get the properties of a bond.
*
* @param index the index of the bond to get
* @param particles the indices of the particles in the bond
* @param parameters the list of per-bond parameter values for the bond
* @param[out] particles the indices of the particles in the bond
* @param[out] parameters the list of per-bond parameter values for the bond
*/
void getBondParameters(int index, std::vector<int>& particles, std::vector<double>& parameters) const;
/**
......
......@@ -170,7 +170,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -185,8 +185,8 @@ public:
* Get the force field parameters for a force field term.
*
* @param index the index of the particle term for which to get parameters
* @param particle the index of the particle this term is applied to
* @param parameters the list of parameters for the force field term
* @param[out] particle the index of the particle this term is applied to
* @param[out] parameters the list of parameters for the force field term
*/
void getParticleParameters(int index, int& particle, std::vector<double>& parameters) const;
/**
......
......@@ -309,7 +309,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -324,7 +324,7 @@ public:
* 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
* @param[out] parameters the list of parameters for the specified particle
*/
void getParticleParameters(int index, std::vector<double>& parameters) const;
/**
......@@ -355,8 +355,8 @@ public:
* Get the properties of a computed value.
*
* @param index the index of the computed value for which to get parameters
* @param name the name of the value
* @param expression an algebraic expression to evaluate when calculating the computed value. If the
* @param[out] name the name of the value
* @param[out] expression an algebraic expression to evaluate when calculating the computed value. If the
* ComputationType is SingleParticle, the expression is evaluated independently
* for each particle, and may depend on its x, y, and z coordinates, as well as the per-particle
* parameters and previous computed values for that particle. If the ComputationType is ParticlePair
......@@ -366,7 +366,7 @@ public:
* the per-particle parameters and previous computed values for each of them.
* Append "1" to a variable name to indicate the parameter for the particle whose
* value is being calculated, and "2" to indicate the particle it is interacting with.
* @param type the method to use for computing this value
* @param[out] type the method to use for computing this value
*/
void getComputedValueParameters(int index, std::string& name, std::string& expression, ComputationType& type) const;
/**
......@@ -407,7 +407,7 @@ public:
* Get the properties of a term to the energy computation.
*
* @param index the index of the term for which to get parameters
* @param expression an algebraic expression to evaluate when calculating the energy. If the
* @param[out] expression an algebraic expression to evaluate when calculating the energy. If the
* ComputationType is SingleParticle, the expression is evaluated once
* for each particle, and may depend on its x, y, and z coordinates, as well as the per-particle
* parameters and computed values for that particle. If the ComputationType is ParticlePair or
......@@ -417,7 +417,7 @@ public:
* the per-particle parameters and computed values for each of them.
* Append "1" to a variable name to indicate the parameter for the first particle
* in the pair and "2" to indicate the second particle in the pair.
* @param type the method to use for computing this value
* @param[out] type the method to use for computing this value
*/
void getEnergyTermParameters(int index, std::string& expression, ComputationType& type) const;
/**
......@@ -449,8 +449,8 @@ public:
* 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
* @param[out] particle1 the index of the first particle in the pair
* @param[out] particle2 the index of the second particle in the pair
*/
void getExclusionParticles(int index, int& particle1, int& particle2) const;
/**
......
......@@ -282,7 +282,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -301,12 +301,12 @@ public:
* Get the properties of a donor group.
*
* @param index the index of the donor group to get
* @param d1 the index of the first particle for this donor group
* @param d2 the index of the second particle for this donor group. If the group only
* @param[out] d1 the index of the first particle for this donor group
* @param[out] d2 the index of the second particle for this donor group. If the group only
* includes one particle, this will be -1.
* @param d3 the index of the third particle for this donor group. If the group includes
* @param[out] d3 the index of the third particle for this donor group. If the group includes
* less than three particles, this will be -1.
* @param parameters the list of per-donor parameter values for the donor
* @param[out] parameters the list of per-donor parameter values for the donor
*/
void getDonorParameters(int index, int& d1, int& d2, int& d3, std::vector<double>& parameters) const;
/**
......@@ -337,12 +337,12 @@ public:
* Get the properties of an acceptor group.
*
* @param index the index of the acceptor group to get
* @param a1 the index of the first particle for this acceptor group
* @param a2 the index of the second particle for this acceptor group. If the group only
* @param[out] a1 the index of the first particle for this acceptor group
* @param[out] a2 the index of the second particle for this acceptor group. If the group only
* includes one particle, this will be -1.
* @param a3 the index of the third particle for this acceptor group. If the group includes
* @param[out] a3 the index of the third particle for this acceptor group. If the group includes
* less than three particles, this will be -1.
* @param parameters the list of per-acceptor parameter values for the acceptor
* @param[out] parameters the list of per-acceptor parameter values for the acceptor
*/
void getAcceptorParameters(int index, int& a1, int& a2, int& a3, std::vector<double>& parameters) const;
/**
......@@ -369,16 +369,16 @@ public:
* Get the donor and acceptor in a pair whose interaction should be excluded.
*
* @param index the index of the exclusion for which to get donor and acceptor indices
* @param particle1 the index of the donor
* @param particle2 the index of the acceptor
* @param[out] particle1 the index of the donor
* @param[out] particle2 the index of the acceptor
*/
void getExclusionParticles(int index, int& donor, int& acceptor) const;
/**
* Get the donor and acceptor in a pair whose interaction should be excluded.
*
* @param index the index of the exclusion for which to get donor and acceptor indices
* @param particle1 the index of the donor
* @param particle2 the index of the acceptor
* @param donor the index of the donor
* @param acceptor the index of the acceptor
*/
void setExclusionParticles(int index, int donor, int acceptor);
/**
......
......@@ -371,7 +371,7 @@ public:
* Get the value of a per-DOF variable, specified by name.
*
* @param name the name of the variable to get
* @param values the values of the variable for all degrees of freedom
* @param[out] values the values of the variable for all degrees of freedom
* are stored into this
*/
void getPerDofVariableByName(const std::string& name, std::vector<Vec3>& values) const;
......@@ -446,7 +446,7 @@ public:
/**
* Add a step which begins a new "if" block.
*
* @param expression a mathematical expression involving a comparison operator
* @param condition a mathematical expression involving a comparison operator
* and global variables. All steps between this one and
* the end of the block are executed only if the condition
* is true.
......@@ -457,7 +457,7 @@ public:
/**
* Add a step which begins a new "while" block.
*
* @param expression a mathematical expression involving a comparison operator
* @param condition a mathematical expression involving a comparison operator
* and global variables. All steps between this one and
* the end of the block are executed repeatedly as long as
* the condition remains true.
......@@ -476,12 +476,13 @@ public:
* Get the details of a computation step that has been added to the integration algorithm.
*
* @param index the index of the computation step to get
* @param type on exit, the type of computation this step performs
* @param variable on exit, the variable into which this step stores its result. If this
* step does not store a result in a variable, this will be an
* empty string.
* @param expression on exit, the expression this step evaluates. If this step does not
* evaluate an expression, this will be an empty string.
* @param[out] type the type of computation this step performs
* @param[out] variable the variable into which this step stores its
* result. If this step does not store a result in
* a variable, this will be an empty string.
* @param[out] expression the expression this step evaluates. If
* this step does not evaluate an expression, this
* will be an empty string.
*/
void getComputationStep(int index, ComputationType& type, std::string& variable, std::string& expression) const;
/**
......
......@@ -337,7 +337,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -353,8 +353,8 @@ public:
* 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
* @param type the type of the specified particle
* @param[out] parameters the list of parameters for the specified particle
* @param[out] type the type of the specified particle
*/
void getParticleParameters(int index, std::vector<double>& parameters, int& type) const;
/**
......@@ -379,8 +379,8 @@ public:
* 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
* @param[out] particle1 the index of the first particle in the pair
* @param[out] particle2 the index of the second particle in the pair
*/
void getExclusionParticles(int index, int& particle1, int& particle2) const;
/**
......@@ -406,7 +406,7 @@ public:
* regardless of the type of the specified particle.
*
* @param index the index of the particle within the interaction (between 0 and getNumParticlesPerSet())
* @param types the allowed types for the specified particle
* @param[out] types the allowed types for the specified particle
*/
void getTypeFilter(int index, std::set<int>& types) const;
/**
......
......@@ -318,7 +318,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -333,7 +333,7 @@ public:
* 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
* @param[out] parameters the list of parameters for the specified particle
*/
void getParticleParameters(int index, std::vector<double>& parameters) const;
/**
......@@ -357,8 +357,8 @@ public:
* 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
* @param[out] particle1 the index of the first particle in the pair
* @param[out] particle2 the index of the second particle in the pair
*/
void getExclusionParticles(int index, int& particle1, int& particle2) const;
/**
......@@ -441,8 +441,8 @@ public:
* 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
* @param[out] set1 the first set of particles forming the interaction group
* @param[out] set2 the second set of particles forming the interaction group
*/
void getInteractionGroupParameters(int index, std::set<int>& set1, std::set<int>& set2) const;
/**
......
......@@ -159,7 +159,7 @@ public:
* 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
* @param defaultValue the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
......@@ -177,11 +177,11 @@ public:
* Get the force field parameters for a torsion term.
*
* @param index the index of the torsion for which to get parameters
* @param particle1 the index of the first particle connected by the torsion
* @param particle2 the index of the second particle connected by the torsion
* @param particle3 the index of the third particle connected by the torsion
* @param particle4 the index of the fourth particle connected by the torsion
* @param parameters the list of parameters for the torsion
* @param[out] particle1 the index of the first particle connected by the torsion
* @param[out] particle2 the index of the second particle connected by the torsion
* @param[out] particle3 the index of the third particle connected by the torsion
* @param[out] particle4 the index of the fourth particle connected by the torsion
* @param[out] parameters the list of parameters for the torsion
*/
void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, std::vector<double>& parameters) const;
/**
......
......@@ -100,9 +100,9 @@ public:
* Get the force field parameters for a particle.
*
* @param index the index of the particle for which to get parameters
* @param charge the charge of the particle, measured in units of the proton charge
* @param radius the GBSA radius of the particle, measured in nm
* @param scalingFactor the OBC scaling factor for the particle
* @param[out] charge the charge of the particle, measured in units of the proton charge
* @param[out] radius the GBSA radius of the particle, measured in nm
* @param[out] scalingFactor the OBC scaling factor for the particle
*/
void getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const;
/**
......
......@@ -110,9 +110,9 @@ public:
* Get the force field parameters for a particle.
*
* @param index the index of the particle for which to get parameters
* @param charge the charge of the particle, measured in units of the proton charge
* @param radius the GBSA radius of the particle, measured in nm
* @param gamma the gamma parameter
* @param[out] charge the charge of the particle, measured in units of the proton charge
* @param[out] radius the GBSA radius of the particle, measured in nm
* @param[out] gamma the gamma parameter
*/
void getParticleParameters(int index, double& charge, double& radius, double& gamma) const;
/**
......@@ -138,9 +138,9 @@ public:
* Get the parameters defining a bond
*
* @param index the index of the bond for which to get parameters
* @param particle1 the index of the first particle involved in the bond
* @param particle2 the index of the second particle involved in the bond
* @param distance the distance between the two particles, measured in nm
* @param[out] particle1 the index of the first particle involved in the bond
* @param[out] particle2 the index of the second particle involved in the bond
* @param[out] distance the distance between the two particles, measured in nm
*/
void getBondParameters(int index, int& particle1, int& particle2, double& distance) const;
/**
......
......@@ -74,11 +74,11 @@ public:
* Get the force field parameters for an angle term.
*
* @param index the index of the angle for which to get parameters
* @param particle1 the index of the first particle forming the angle
* @param particle2 the index of the second particle forming the angle
* @param particle3 the index of the third particle forming the angle
* @param angle the equilibrium angle, measured in radians
* @param k the harmonic force constant for the angle, measured in kJ/mol/radian^2
* @param[out] particle1 the index of the first particle forming the angle
* @param[out] particle2 the index of the second particle forming the angle
* @param[out] particle3 the index of the third particle forming the angle
* @param[out] angle the equilibrium angle, measured in radians
* @param[out] k the harmonic force constant for the angle, measured in kJ/mol/radian^2
*/
void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& angle, double& k) const;
/**
......
......@@ -73,10 +73,10 @@ public:
* Get the force field parameters for a bond term.
*
* @param index the index of the bond for which to get parameters
* @param particle1 the index of the first particle connected by the bond
* @param particle2 the index of the second particle connected by the bond
* @param length the equilibrium length of the bond, measured in nm
* @param k the harmonic force constant for the bond, measured in kJ/mol/nm^2
* @param[out] particle1 the index of the first particle connected by the bond
* @param[out] particle2 the index of the second particle connected by the bond
* @param[out] length the equilibrium length of the bond, measured in nm
* @param[out] k the harmonic force constant for the bond, measured in kJ/mol/nm^2
*/
void getBondParameters(int index, int& particle1, int& particle2, double& length, double& k) const;
/**
......
......@@ -201,10 +201,10 @@ public:
* Get the parameters to use for PME calculations. If alpha is 0 (the default), these parameters are
* ignored and instead their values are chosen based on the Ewald error tolerance.
*
* @param alpha the separation parameter
* @param nx the number of grid points along the X axis
* @param ny the number of grid points along the Y axis
* @param nz the number of grid points along the Z axis
* @param[out] alpha the separation parameter
* @param[out] nx the number of grid points along the X axis
* @param[out] ny the number of grid points along the Y axis
* @param[out] nz the number of grid points along the Z axis
*/
void getPMEParameters(double& alpha, int& nx, int& ny, int& nz) const;
/**
......@@ -224,10 +224,10 @@ public:
* See the manual for details.
*
* @param context the Context for which to get the parameters
* @param alpha the separation parameter
* @param nx the number of grid points along the X axis
* @param ny the number of grid points along the Y axis
* @param nz the number of grid points along the Z axis
* @param[out] alpha the separation parameter
* @param[out] nx the number of grid points along the X axis
* @param[out] ny the number of grid points along the Y axis
* @param[out] nz the number of grid points along the Z axis
*/
void getPMEParametersInContext(const Context& context, double& alpha, int& nx, int& ny, int& nz) const;
/**
......@@ -247,9 +247,9 @@ public:
* Get the nonbonded force parameters for a particle.
*
* @param index the index of the particle for which to get parameters
* @param charge the charge of the particle, measured in units of the proton charge
* @param sigma the sigma parameter of the Lennard-Jones potential (corresponding to the van der Waals radius of the particle), measured in nm
* @param epsilon the epsilon parameter of the Lennard-Jones potential (corresponding to the well depth of the van der Waals interaction), measured in kJ/mol
* @param[out] charge the charge of the particle, measured in units of the proton charge
* @param[out] sigma the sigma parameter of the Lennard-Jones potential (corresponding to the van der Waals radius of the particle), measured in nm
* @param[out] epsilon the epsilon parameter of the Lennard-Jones potential (corresponding to the well depth of the van der Waals interaction), measured in kJ/mol
*/
void getParticleParameters(int index, double& charge, double& sigma, double& epsilon) const;
/**
......@@ -284,11 +284,11 @@ public:
* Get the force field parameters for an interaction that should be calculated differently from others.
*
* @param index the index of the interaction for which to get parameters
* @param particle1 the index of the first particle involved in the interaction
* @param particle2 the index of the second particle involved in the interaction
* @param chargeProd the scaled product of the atomic charges (i.e. the strength of the Coulomb interaction), measured in units of the proton charge squared
* @param sigma the sigma parameter of the Lennard-Jones potential (corresponding to the van der Waals radius of the particle), measured in nm
* @param epsilon the epsilon parameter of the Lennard-Jones potential (corresponding to the well depth of the van der Waals interaction), measured in kJ/mol
* @param[out] particle1 the index of the first particle involved in the interaction
* @param[out] particle2 the index of the second particle involved in the interaction
* @param[out] chargeProd the scaled product of the atomic charges (i.e. the strength of the Coulomb interaction), measured in units of the proton charge squared
* @param[out] sigma the sigma parameter of the Lennard-Jones potential (corresponding to the van der Waals radius of the particle), measured in nm
* @param[out] epsilon the epsilon parameter of the Lennard-Jones potential (corresponding to the well depth of the van der Waals interaction), measured in kJ/mol
*/
void getExceptionParameters(int index, int& particle1, int& particle2, double& chargeProd, double& sigma, double& epsilon) const;
/**
......
......@@ -76,13 +76,13 @@ public:
* Get the force field parameters for a periodic torsion term.
*
* @param index the index of the torsion for which to get parameters
* @param particle1 the index of the first particle forming the torsion
* @param particle2 the index of the second particle forming the torsion
* @param particle3 the index of the third particle forming the torsion
* @param particle4 the index of the fourth particle forming the torsion
* @param periodicity the periodicity of the torsion
* @param phase the phase offset of the torsion, measured in radians
* @param k the force constant for the torsion
* @param[out] particle1 the index of the first particle forming the torsion
* @param[out] particle2 the index of the second particle forming the torsion
* @param[out] particle3 the index of the third particle forming the torsion
* @param[out] particle4 the index of the fourth particle forming the torsion
* @param[out] periodicity the periodicity of the torsion
* @param[out] phase the phase offset of the torsion, measured in radians
* @param[out] k the force constant for the torsion
*/
void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& periodicity, double& phase, double& k) const;
/**
......
......@@ -79,16 +79,16 @@ public:
* Get the force field parameters for a Ryckaert-Bellemans torsion term.
*
* @param index the index of the torsion for which to get parameters
* @param particle1 the index of the first particle forming the torsion
* @param particle2 the index of the second particle forming the torsion
* @param particle3 the index of the third particle forming the torsion
* @param particle4 the index of the fourth particle forming the torsion
* @param c0 the coefficient of the constant term, measured in kJ/mol
* @param c1 the coefficient of the 1st order term, measured in kJ/mol
* @param c2 the coefficient of the 2nd order term, measured in kJ/mol
* @param c3 the coefficient of the 3rd order term, measured in kJ/mol
* @param c4 the coefficient of the 4th order term, measured in kJ/mol
* @param c5 the coefficient of the 5th order term, measured in kJ/mol
* @param[out] particle1 the index of the first particle forming the torsion
* @param[out] particle2 the index of the second particle forming the torsion
* @param[out] particle3 the index of the third particle forming the torsion
* @param[out] particle4 the index of the fourth particle forming the torsion
* @param[out] c0 the coefficient of the constant term, measured in kJ/mol
* @param[out] c1 the coefficient of the 1st order term, measured in kJ/mol
* @param[out] c2 the coefficient of the 2nd order term, measured in kJ/mol
* @param[out] c3 the coefficient of the 3rd order term, measured in kJ/mol
* @param[out] c4 the coefficient of the 4th order term, measured in kJ/mol
* @param[out] c5 the coefficient of the 5th order term, measured in kJ/mol
*/
void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const;
/**
......
......@@ -95,9 +95,9 @@ public:
/**
* Get the vectors defining the axes of the periodic box (measured in nm).
*
* @param a on exit, this contains the vector defining the first edge of the periodic box
* @param b on exit, this contains the vector defining the second edge of the periodic box
* @param c on exit, this contains the vector defining the third edge of the periodic box
* @param[out] a the vector defining the first edge of the periodic box
* @param[out] b the vector defining the second edge of the periodic box
* @param[out] c the vector defining the third edge of the periodic box
*/
void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const;
/**
......
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