| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/colvars/ |
| H A D | colvarcomp.h | 208 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
345 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
371 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
397 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
442 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
474 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
500 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
530 virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
1238 return dist2_lgrad (x1, x2); in compare()
1283 return dist2_lgrad (x1, x2); in compare()
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| H A D | colvar.h | 199 0.5 * dist2_lgrad (xnew, xold) ); in fdiff_velocity()
333 colvarvalue dist2_lgrad (colvarvalue const &x1,
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| H A D | colvar.cpp | 885 ft_reported = (-0.5 * ext_force_k) * this->dist2_lgrad (xr, x); in calc()
923 cvm::real const grad = this->dist2_lgrad (x, lower_wall); in update()
935 cvm::real const grad = this->dist2_lgrad (x, upper_wall); in update()
977 fr += (-0.5 * ext_force_k) * this->dist2_lgrad (xr, x); in update()
1081 colvarvalue colvar::dist2_lgrad (colvarvalue const &x1, in dist2_lgrad() function in colvar
1084 return (cvcs[0])->dist2_lgrad (x1, x2); in dist2_lgrad()
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| H A D | colvarbias.cpp | 404 colvars[i]->dist2_lgrad (colvars[i]->value(), in update()
410 "] = "+cvm::to_str (colvars[i]->dist2_lgrad (colvars[i]->value(), in update()
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| H A D | colvarbias_meta.cpp | 693 (colvars[i]->dist2_lgrad (x, center)).real_value ); in calc_hills_force()
705 (colvars[i]->dist2_lgrad (x, center)).rvector_value ); in calc_hills_force()
716 (colvars[i]->dist2_lgrad (x, center)).quaternion_value ); in calc_hills_force()
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/colvars/ |
| H A D | colvarcomp.h | 246 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
363 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
388 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
414 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
456 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
487 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
514 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
544 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
573 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
651 virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
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| H A D | colvarcomp_apath.cpp | 43 …frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::p… in updateDistanceToReferenceFrames()
45 …frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current… in updateDistanceToReferenceFrames()
132 …frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::p… in updateDistanceToReferenceFrames()
134 …frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current… in updateDistanceToReferenceFrames()
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| H A D | colvarcomp_rotations.cpp | 148 colvarvalue colvar::orientation::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::orientation
413 colvarvalue colvar::spin_angle::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::spin_angle
532 colvarvalue colvar::euler_phi::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::euler_phi
651 colvarvalue colvar::euler_psi::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::euler_psi
763 colvarvalue colvar::euler_theta::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::euler_theta
767 return cvc::dist2_lgrad(x1, x2); in dist2_lgrad()
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| H A D | colvar.h | 171 0.5 * dist2_lgrad(xnew, xold) ); in fdiff_velocity()
423 colvarvalue dist2_lgrad(colvarvalue const &x1,
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| H A D | colvarbias_restraint.cpp | 773 variables(i)->dist2_lgrad(variables(i)->value(), colvar_centers[i]); in restraint_force()
1036 cvm::real const grad = cv->dist2_lgrad(cvv, lower_walls[i]); in colvar_distance()
1039 cvm::real const grad = cv->dist2_lgrad(cvv, upper_walls[i]); in colvar_distance()
1046 cvm::real const grad = cv->dist2_lgrad(cvv, lower_walls[i]); in colvar_distance()
1050 cvm::real const grad = cv->dist2_lgrad(cvv, upper_walls[i]); in colvar_distance()
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| H A D | colvarbias_meta.cpp | 822 (variables(i)->dist2_lgrad(x, center)).real_value ); in calc_hills_force()
835 (variables(i)->dist2_lgrad(x, center)).rvector_value ); in calc_hills_force()
847 (variables(i)->dist2_lgrad(x, center)).quaternion_value ); in calc_hills_force()
858 (variables(i)->dist2_lgrad(x, center)).vector1d_value ); in calc_hills_force()
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| H A D | colvarcomp_angles.cpp | 484 colvarvalue colvar::dihedral::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::dihedral
627 colvarvalue colvar::polar_phi::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::polar_phi
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| H A D | colvarcomp_distances.cpp | 156 colvarvalue colvar::distance_vec::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::distance_vec
331 colvarvalue colvar::distance_z::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::distance_z
544 colvarvalue colvar::distance_dir::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::distance_dir
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| H A D | colvarcomp.cpp | 609 colvarvalue colvar::cvc::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar::cvc
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| H A D | colvar.cpp | 1789 f_system = (-0.5 * ext_force_k) * this->dist2_lgrad(x_ext, x); in update_forces_energy()
2157 colvarvalue colvar::dist2_lgrad(colvarvalue const &x1, in dist2_lgrad() function in colvar
2170 return (cvcs[0])->dist2_lgrad(x1, x2); in dist2_lgrad()
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