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13 #ifndef __ROTBONDEDINTERACTION_H
14 #define __ROTBONDEDINTERACTION_H
42 const std::string &name,
60 const std::string &name,
193 #endif //__BONDEDINTERACTION_H
CRotBondedIGP ParameterType
Definition: RotBondedInteraction.h:97
double m_max_bMoment
Definition: RotBondedInteraction.h:122
double calc_angle(double, double)
Definition: RotBondedInteraction.cpp:22
const double HALF_SQRT_2
Definition: RotBondedInteraction.cpp:371
CRotBondedIGP()
Definition: RotBondedInteraction.cpp:53
Abstract base/interface class for packed messages to be used in TML_Pack.
Definition: packed_message_interface.h:29
void setTag(int tag)
Definition: RotBondedInteraction.cpp:226
virtual void loadRestartData(std::istream &iStream)
Definition: RotBondedInteraction.cpp:741
QUATERNION_INLINE double return_sca() const
Definition: Quaternion.h:81
Vec3 getP1ShearForcePt() const
Definition: RotBondedInteraction.cpp:316
double getShearPotentialEnergy() const
Definition: RotBondedInteraction.cpp:533
double m_kt
Definition: RotBondedInteraction.h:117
double m_ks
Definition: RotBondedInteraction.h:115
virtual void saveRestartData(std::ostream &oStream)
Definition: RotBondedInteraction.cpp:714
bool m_meanR_scaling
Definition: RotBondedInteraction.h:136
int getTag() const
Definition: RotBondedInteraction.cpp:221
CRotBondedInteraction()
Definition: RotBondedInteraction.cpp:140
static ScalarFieldFunction getScalarFieldFunction(const string &)
Definition: RotBondedInteraction.cpp:570
double max_bMoment
Definition: RotBondedInteraction.h:78
const Vec3 & getInitPos() const
Definition: Particle.h:109
double Count() const
Definition: Interaction.h:56
double getBendPotentialEnergy() const
Definition: RotBondedInteraction.cpp:543
VEC3_INLINE double dot(const Vec3 &v1, const Vec3 &v2)
Definition: vec3.hpp:196
double m_truncated
Definition: RotBondedInteraction.h:137
double m_beta2
Definition: RotBondedInteraction.h:139
static CheckedScalarFieldFunction getCheckedScalarFieldFunction(const string &)
Definition: RotBondedInteraction.cpp:624
double m_kr
spring constant
Definition: RotBondedInteraction.h:114
Elastic interaction between bonded particles between rotational particles.
Definition: RotBondedInteraction.h:95
virtual Vec3 pop_vec3()=0
bool m_scaling
Definition: RotBondedInteraction.h:135
Quaternion getQuat() const
Definition: RotParticle.h:176
Vec3 getForce() const
Definition: RotBondedInteraction.cpp:548
double m_dist
current distance, cached from last calcForces()
Definition: RotBondedInteraction.h:111
bool m_init
Definition: Interaction.h:41
Vec3(CRotBondedInteraction::* VectorFieldFunction)() const
Definition: RotBondedInteraction.h:106
MATRIX3_INLINE Matrix3 trans() const
return transposed
Definition: Matrix3.hpp:108
double max_shForce
Definition: RotBondedInteraction.h:78
Interaction parameters for bonded interaction between rotational particles.
Definition: RotBondedInteraction.h:38
double getNormalPotentialEnergy() const
Definition: RotBondedInteraction.cpp:528
double max_nForce
Definition: RotBondedInteraction.h:78
VEC3_INLINE Vec3 cross(const Vec3 &lhs, const Vec3 &rhs)
Definition: vec3.hpp:187
VEC3_INLINE double norm() const
Definition: vec3.hpp:211
ostream & operator<<(ostream &ost, const CRotBondedInteraction &BI)
Definition: RotBondedInteraction.cpp:765
static VectorFieldFunction getVectorFieldFunction(const string &)
Definition: RotBondedInteraction.cpp:601
void applyForce(const Vec3 &, const Vec3 &)
Definition: Particle.cpp:384
void setFlag(bool b=true)
Definition: Particle.h:140
VEC3_INLINE double & X()
Definition: vec3.h:119
CRotParticle * m_p2
Definition: RotPairInteraction.h:31
double truncated
Definition: RotBondedInteraction.h:82
double kt
Definition: RotBondedInteraction.h:77
bool broken()
Definition: RotBondedInteraction.cpp:240
virtual double pop_double()=0
virtual ~CRotBondedInteraction()
Definition: RotBondedInteraction.cpp:231
VEC3_INLINE double & Z()
Definition: vec3.h:121
double calc_angle(double s_in, double c_os)
Definition: RotBondedInteraction.cpp:22
#define NULL
Definition: t_list.h:17
Vec3 getNormalForce() const
Definition: RotBondedInteraction.cpp:553
virtual std::string getTypeString() const
Definition: RotBondedInteraction.h:72
Abstract base class interactions between 2 rotational particles.
Definition: RotPairInteraction.h:29
static string getType()
Definition: RotBondedInteraction.h:151
double getTwistPotentialEnergy() const
Definition: RotBondedInteraction.cpp:538
Definition: BondedInteractionCpData.h:26
Vec3 m_D
initial positions of the particles
Definition: RotBondedInteraction.h:133
double m_beta1
Definition: RotBondedInteraction.h:138
Vec3 getP2ShearForcePt() const
Definition: RotBondedInteraction.cpp:311
QUATERNION_INLINE Matrix3 to_matrix() const
Definition: Quaternion.hpp:273
CRotParticle * m_p1
Definition: RotPairInteraction.h:31
Vec3 getShearDiff() const
Definition: RotBondedInteraction.cpp:321
QUATERNION_INLINE Quaternion inverse() const
Definition: Quaternion.hpp:197
virtual void append(int)=0
VEC3_INLINE double & Y()
Definition: vec3.h:120
bool meanR_scaling
Definition: RotBondedInteraction.h:81
double m_max_nForce
Definition: RotBondedInteraction.h:119
double(CRotBondedInteraction::* ScalarFieldFunction)() const
Definition: RotBondedInteraction.h:104
Vec3 m_force
current force, cached for E_pot calculation
Definition: RotBondedInteraction.h:129
virtual Vec3 getPos() const
Definition: RotBondedInteraction.h:169
Vec3 m_cpos
Definition: RotBondedInteraction.h:132
Vec3 getInitialMidPoint() const
Definition: RotBondedInteraction.cpp:304
Definition: Quaternion.h:30
static bool getDo2dCalculations()
Definition: Particle.h:181
void calcForces()
Definition: RotBondedInteraction.cpp:372
Abstract base class for InteractionGroup parameters.
Definition: IGParam.h:29
Vec3 getTangentialForce() const
Definition: RotBondedInteraction.cpp:560
double ks
Definition: RotBondedInteraction.h:77
Vec3 getInitialCentrePtDiff() const
Definition: RotBondedInteraction.cpp:294
int m_tag
Definition: RotBondedInteraction.h:134
double m_shForce
Definition: RotBondedInteraction.h:125
double m_r0
equilibrium separation
Definition: RotBondedInteraction.h:112
int tag
Definition: RotBondedInteraction.h:79
double m_tMoment
Definition: RotBondedInteraction.h:126
BondedInteractionCpData CheckPointable
Definition: RotBondedInteraction.h:102
virtual void loadCheckPointData(std::istream &iStream)
Definition: RotBondedInteraction.cpp:639
double m_max_tMoment
Definition: RotBondedInteraction.h:121
double kr
Definition: RotBondedInteraction.h:77
virtual void saveCheckPointData(std::ostream &oStream)
Definition: BondedInteractionCpData.cpp:85
static const Vec3 ZERO
Definition: vec3.h:52
3x3 Matrix
Definition: Matrix3.h:48
double getCriterion() const
Definition: RotBondedInteraction.cpp:286
VEC3_INLINE double norm2() const
Definition: vec3.hpp:218
virtual void saveCheckPointData(std::ostream &oStream)
Definition: RotBondedInteraction.cpp:634
pair< bool, double >(CRotBondedInteraction::* CheckedScalarFieldFunction)() const
Definition: RotBondedInteraction.h:105
int getID() const
Definition: BasicParticle.h:65
double getPotentialEnergy() const
Definition: RotBondedInteraction.cpp:517
double getRad() const
Definition: BasicParticle.h:64
QUATERNION_INLINE Vec3 return_vec() const
Definition: Quaternion.h:80
friend ostream & operator<<(ostream &, const CRotBondedInteraction &)
Definition: RotBondedInteraction.cpp:765
Vec3 getContactPoint() const
Definition: RotBondedInteraction.cpp:330
Vec3 getPos() const
Definition: BasicParticle.h:62
bool scaling
Definition: RotBondedInteraction.h:80
double max_tMoment
Definition: RotBondedInteraction.h:78
double beta1
Definition: RotBondedInteraction.h:83
vector< int > m_id
id's of the particles involved
Definition: Interaction.h:39
double kb
Definition: RotBondedInteraction.h:77
void applyMoment(const Vec3 &)
Definition: RotParticle.cpp:327
double beta2
Definition: RotBondedInteraction.h:84
double m_kb
Definition: RotBondedInteraction.h:116
double m_max_shForce
Definition: RotBondedInteraction.h:120
Vec3 m_moment
Definition: RotBondedInteraction.h:130
double m_bMoment
Definition: RotBondedInteraction.h:127
Class for a rotational particle.
Definition: RotParticle.h:54
Vec3 getCentrePtDiff() const
Definition: RotBondedInteraction.cpp:299
double m_nForce
Definition: RotBondedInteraction.h:124