Lines Matching refs:walls

375 …   WRITE (iw, '( A,T71,I10)') ' METAVARS| Number of Walls present', SIZE(meta_env%metavar(i)%walls)
376                DO j = 1, SIZE(meta_env%metavar(i)%walls)
380                      ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_type)))
382                   SELECT CASE (meta_env%metavar(i)%walls(j)%id_type)
391                         ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_direction)))
397                         ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_direction)))
399                         meta_env%metavar(i)%walls(j)%k_quadratic
402                         meta_env%metavar(i)%walls(j)%ww_gauss
404                         meta_env%metavar(i)%walls(j)%sigma_gauss
407                      meta_env%metavar(i)%walls(j)%pos
452          ALLOCATE (metavar%walls(n_walls))
454 …   CALL section_vals_val_get(wall_section, "TYPE", i_rep_section=i, i_val=metavar%walls(i)%id_type)
455 …   CALL section_vals_val_get(wall_section, "POSITION", i_rep_section=i, r_val=metavar%walls(i)%pos)
456             SELECT CASE (metavar%walls(i)%id_type)
462 …          CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
465 …          CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
466                CALL section_vals_val_get(work_section, "K", r_val=metavar%walls(i)%k_quadratic)
469 …          CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
470                CALL section_vals_val_get(work_section, "K", r_val=metavar%walls(i)%k_quartic)
471                SELECT CASE (metavar%walls(i)%id_direction)
473 …     metavar%walls(i)%pos0 = metavar%walls(i)%pos + (0.05_dp/metavar%walls(i)%k_quartic**(0.25_dp))
475 …     metavar%walls(i)%pos0 = metavar%walls(i)%pos - (0.05_dp/metavar%walls(i)%k_quartic**(0.25_dp))
479                CALL section_vals_val_get(work_section, "WW", r_val=metavar%walls(i)%ww_gauss)
480                CALL section_vals_val_get(work_section, "SIGMA", r_val=metavar%walls(i)%sigma_gauss)
903             DO iwall = 1, SIZE(colvars(ih)%walls)
904                SELECT CASE (colvars(ih)%walls(iwall)%id_type)
909                   diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos
914                   efunc = colvars(ih)%walls(iwall)%k_quadratic*diff_ss**2
915                   dfunc = 2.0_dp*colvars(ih)%walls(iwall)%k_quadratic*diff_ss
916                   SELECT CASE (colvars(ih)%walls(iwall)%id_direction)
929                   diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos0
934                   efunc = colvars(ih)%walls(iwall)%k_quartic*diff_ss*diff_ss**4
935                   dfunc = 4.0_dp*colvars(ih)%walls(iwall)%k_quartic*diff_ss**3
936                   SELECT CASE (colvars(ih)%walls(iwall)%id_direction)
949                   diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos
954                   ww = colvars(ih)%walls(iwall)%ww_gauss
955                   delta_s = colvars(ih)%walls(iwall)%sigma_gauss