get_prm_ff_type Function

public function get_prm_ff_type(prm_buf) result(ff_type)

Uses

  • proc~~get_prm_ff_type~~UsesGraph proc~get_prm_ff_type get_prm_ff_type module~mod_io mod_io proc~get_prm_ff_type->module~mod_io module~mod_constants mod_constants proc~get_prm_ff_type->module~mod_constants module~mod_io->module~mod_constants iso_c_binding iso_c_binding module~mod_constants->iso_c_binding

This function is intended to check if the ff described by prm_type is AMOEBA (or amoeba-like) or AMBER or FF of another kind. A FF is considered to be AMOEBA if: it contains multipole keywords (and no charge keywords) and polarization MUTUAL. A FF is considered do be AMBER if contains charge keyword and no multipole keyword.

Arguments

Type IntentOptional Attributes Name
character(len=OMMP_STR_CHAR_MAX), intent(in) :: prm_buf(:)

Char buffer containing the prm file loaded in RAM

Return Value integer(kind=ip)


Calls

proc~~get_prm_ff_type~~CallsGraph proc~get_prm_ff_type get_prm_ff_type proc~tokenize tokenize proc~get_prm_ff_type->proc~tokenize

Called by

proc~~get_prm_ff_type~~CalledByGraph proc~get_prm_ff_type get_prm_ff_type proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~get_prm_ff_type proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~get_prm_ff_type proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->proc~mmpol_init_from_xyz proc~c_ommp_system_from_qm_helper C_ommp_system_from_qm_helper proc~c_ommp_system_from_qm_helper->proc~ommp_system_from_qm_helper proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz

Contents