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ls1-MarDyn
ls1-MarDyn molecular dynamics code
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This is the complete list of members for MoleculeInterface, including all inherited members.
| buildOwnSoA()=0 | MoleculeInterface | pure virtual |
| calcFM()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| calculate_mv2_Iw2(double &summv2, double &sumIw2)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| calculate_mv2_Iw2(double &summv2, double &sumIw2, double offx, double offy, double offz)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| charge_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| charge_d_abs(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| charge_F(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| check(unsigned long id)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| clearFM()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| component() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| componentid() const (defined in MoleculeInterface) | MoleculeInterface | inline |
| computeCharge_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| computeDipole_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| computeDipole_e(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| computeLJcenter_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| computeQuadrupole_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| computeQuadrupole_e(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| convert_double_to_vcp_real_calc(const std::array< double, 3 > &v) (defined in MoleculeInterface) | MoleculeInterface | inlinestatic |
| D(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| D_arr() const (defined in MoleculeInterface) | MoleculeInterface | inline |
| dipole_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| dipole_d_abs(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| dipole_e(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| dipole_F(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| dist2(const MoleculeInterface &molecule2, double dr[3]) const (defined in MoleculeInterface) | MoleculeInterface | inline |
| ee_upd_postF(double dt, double &summv2) (defined in MoleculeInterface) | MoleculeInterface | inline |
| ee_upd_preF(double dt) (defined in MoleculeInterface) | MoleculeInterface | inline |
| F(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| F2() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| F_arr() (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| Fadd(const double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fchargeadd(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fchargesub(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fdipoleadd(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fdipolesub(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fljcenteradd(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fljcentersub(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fquadrupoleadd(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Fquadrupolesub(unsigned int i, double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| getComponentLookUpID() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| getI(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| getID() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| getWriteFormat() (defined in MoleculeInterface) | MoleculeInterface | static |
| inBox(const double l[3], const double u[3]) const | MoleculeInterface | inlinevirtual |
| isLessThan(const MoleculeInterface &m2) const | MoleculeInterface | |
| L2() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| ljcenter_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| ljcenter_d_abs(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| ljcenter_F(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| M(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| M2() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| M_arr() (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| Madd(const double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| mass() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| move(int d, double dr)=0 (defined in MoleculeInterface) | MoleculeInterface | inlinepure virtual |
| normalizeQuaternion()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numCharges() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numDipoles() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numLJcenters() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numOrientedSites() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numQuadrupoles() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| numSites() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| orientationAngle(const MoleculeInterface &molecule2, double dr[3], double d2) const (defined in MoleculeInterface) | MoleculeInterface | inline |
| q() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| quadrupole_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| quadrupole_d_abs(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| quadrupole_e(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| quadrupole_F(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| r(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| r_arr() const (defined in MoleculeInterface) | MoleculeInterface | inline |
| releaseOwnSoA()=0 | MoleculeInterface | pure virtual |
| scale_D(double s) (defined in MoleculeInterface) | MoleculeInterface | inline |
| scale_F(double s) (defined in MoleculeInterface) | MoleculeInterface | inline |
| scale_M(double s) (defined in MoleculeInterface) | MoleculeInterface | inline |
| scale_v(double s) (defined in MoleculeInterface) | MoleculeInterface | inline |
| scale_v(double s, double offx, double offy, double offz) (defined in MoleculeInterface) | MoleculeInterface | inline |
| setComponent(Component *component)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setD(unsigned short d, double D)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setF(unsigned short d, double F)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setF(double F[3])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setid(unsigned long id)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setM(double M[3])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setq(Quaternion q)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setr(unsigned short d, double r)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setSoA(CellDataSoABase *const s)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setStartIndexSoA_C(unsigned i)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setStartIndexSoA_D(unsigned i)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setStartIndexSoA_LJ(unsigned i)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setStartIndexSoA_Q(unsigned i)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setupSoACache(CellDataSoABase *const s, unsigned iLJ, unsigned iC, unsigned iD, unsigned iQ)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setv(unsigned short d, double v)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| setVi(double Vi[3])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| site_d(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| site_d_abs(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| site_F(unsigned int i) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| totalMemsize() const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| U_kin() (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| U_rot()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| U_rot_2()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| U_trans() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| U_trans_2() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| upd_postF(double dt_halve, double &summv2, double &sumIw2)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| upd_preF(double dt)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| updateMassInertia()=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| v(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| v2() const (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| v_arr() const (defined in MoleculeInterface) | MoleculeInterface | inline |
| vadd(const double ax, const double ay, const double az)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Vi(unsigned short d) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| Vi_arr() (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
| Viadd(const double a[])=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| vsub(const double ax, const double ay, const double az)=0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| write(std::ostream &ostrm) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| writeBinary(std::ostream &ostrm) const =0 (defined in MoleculeInterface) | MoleculeInterface | pure virtual |
| ~MoleculeInterface() (defined in MoleculeInterface) | MoleculeInterface | inlinevirtual |
1.9.2