Searched refs:system_force (Results 1 – 10 of 10) sorted by relevance
99 gradient_t system_force; variable120 system_force[i] = colvars[i]->total_force().real_value; in update_system_force()122 system_force[i] = colvars[i]->total_force().real_value in update_system_force()129 " fs " + cvm::to_str(system_force[i]) + in update_system_force()
20 system_force(NULL), in colvarbias_abf()176 system_force = new cvm::real [num_variables()]; in init()327 if (system_force) { in ~colvarbias_abf()328 delete [] system_force; in ~colvarbias_abf()329 system_force = NULL; in ~colvarbias_abf()366 gradients->acc_force(force_bin, system_force); in update()383 z_gradients->acc_force(z_bin, system_force); in update()
46 cvm::rvector system_force; variable86 vel = grad = system_force = rvector (0.0); in reset_data()278 cvm::rvector system_force() const;
68 ft.real_value = -1.0 * (group1.system_force() * dist_v.unit()); in calc_force_invgrads()71 ft.real_value = 0.5 * ((group2.system_force() - group1.system_force()) * dist_v.unit()); in calc_force_invgrads()245 ft.real_value = 0.5 * ((main.system_force() - ref1.system_force()) * axis); in calc_force_invgrads()247 ft.real_value = main.system_force() * axis; in calc_force_invgrads()343 … ft.real_value = 0.5 / x.real_value * ((main.system_force() - ref1.system_force()) * dist_v_ortho); in calc_force_invgrads()345 ft.real_value = 1.0 / x.real_value * main.system_force() * dist_v_ortho; in calc_force_invgrads()573 ft.real_value += dxdr * ai->pos * ai->system_force; in calc_force_invgrads()820 ft.real_value += atoms[ia].grad * atoms[ia].system_force; in calc_force_invgrads()1093 atoms[ia].system_force; in calc_force_invgrads()
114 ft.real_value = norm_fact * dxdr1 * group1.system_force(); in calc_force_invgrads()119 ft.real_value = norm_fact * ( dxdr1 * group1.system_force() in calc_force_invgrads()120 + dxdr3 * group3.system_force()); in calc_force_invgrads()345 ft.real_value = PI/180.0 * fact1 * (cross1 * group1.system_force()); in calc_force_invgrads()349 ft.real_value = PI/180.0 * 0.5 * (fact1 * (cross1 * group1.system_force()) in calc_force_invgrads()350 + fact4 * (cross4 * group4.system_force())); in calc_force_invgrads()
571 ai->system_force = rot.rotate (ai->system_force); in read_system_forces()731 *fi = ai->system_force; in system_forces()736 cvm::rvector cvm::atom_group::system_force() const in system_force() function in cvm::atom_group744 f += ai->system_force; in system_force()
68 colvarvalue const & system_force() const;564 inline colvarvalue const & colvar::system_force() const in system_force() function
157 virtual colvarvalue system_force() const;264 inline colvarvalue colvar::cvc::system_force() const in system_force() function
171 force[i] = colvars[i]->system_force(); in update()
844 ft += (cvcs[i])->system_force() / ((cvcs[i])->sup_coeff * cvm::real (cvcs.size())); in calc()