Contains the mapping ATOM_KIND -> ELEMENT for the most common cases in CHARMM and AMBER This should avoid in most cases the need to provide the element column in the PDB if in the atom_name column of the PDB is provided instead the atom kind. More...
Classes | |
| struct | ff_map_type |
Functions | |
| subroutine, public | create_ff_map (ff_type, error) |
| Initialize arrays for mapping KINDS <-> ELEMENTS for major elements in AMBER and CHARMM. | |
| subroutine, public | destroy_ff_map (ff_type, error) |
| Deallocates the arrays used for mapping. | |
Variables | |
| LOGICAL, parameter, private | debug_this_module = .TRUE. |
| CHARACTER(len=*), parameter, private | moduleN = 'mm_mapping_library' |
| TYPE(ff_map_type), pointer, public | amber_map |
| TYPE(ff_map_type), pointer, public | charmm_map |
| TYPE(ff_map_type), pointer, public | gromos_map |
Detailed Description
Contains the mapping ATOM_KIND -> ELEMENT for the most common cases in CHARMM and AMBER This should avoid in most cases the need to provide the element column in the PDB if in the atom_name column of the PDB is provided instead the atom kind.
- History
- 10.2006 created [tlaino]
Function Documentation
| subroutine,public mm_mapping_library::create_ff_map | ( | CHARACTER(LEN=*),intent(in) | ff_type, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Initialize arrays for mapping KINDS <-> ELEMENTS for major elements in AMBER and CHARMM.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2006 created [tlaino]
Definition at line 49 of file mm_mapping_library.f90.
References amber_map, charmm_map, CPPostcondition, and gromos_map.
Referenced by topology::connectivity_control().
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| subroutine,public mm_mapping_library::destroy_ff_map | ( | CHARACTER(LEN=*),intent(in) | ff_type, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Deallocates the arrays used for mapping.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2006 created [tlaino]
Definition at line 151 of file mm_mapping_library.f90.
References amber_map, charmm_map, CPPostcondition, and gromos_map.
Variable Documentation
| TYPE(ff_map_type),pointer,public mm_mapping_library::amber_map |
Definition at line 32 of file mm_mapping_library.f90.
Referenced by topology_util::check_subsys_element(), create_ff_map(), and destroy_ff_map().
| TYPE(ff_map_type),pointer,public mm_mapping_library::charmm_map |
Definition at line 32 of file mm_mapping_library.f90.
Referenced by create_ff_map(), and destroy_ff_map().
| LOGICAL,parameter,private mm_mapping_library::debug_this_module = .TRUE. |
Definition at line 23 of file mm_mapping_library.f90.
| TYPE(ff_map_type),pointer,public mm_mapping_library::gromos_map |
Definition at line 32 of file mm_mapping_library.f90.
Referenced by create_ff_map(), and destroy_ff_map().
| CHARACTER(len=*),parameter,private mm_mapping_library::moduleN = 'mm_mapping_library' |
Definition at line 24 of file mm_mapping_library.f90.
