amber_prmtop_structs.h File Reference

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Classes
struct	amber_prmtop_section
struct	amber_prmtop
Defines
#define	AMBER_PRMTOP_FLAGS   "TITLE POINTERS ATOM_NAME CHARGE MASS \ATOM_TYPE_INDEX NUMBER_EXCLUDED_ATOMS NONBONDED_PARM_INDEX RESIDUE_LABEL RESIDUE_ID \RESIDUE_POINTER BOND_FORCE_CONSTANT BOND_EQUIL_VALUE ANGLE_FORCE_CONSTANT ANGLE_EQUIL_VALUE \DIHEDRAL_FORCE_CONSTANT DIHEDRAL_PERIODICITY DIHEDRAL_PHASE SOLTY LENNARD_JONES_ACOEF \LENNARD_JONES_BCOEF BONDS_INC_HYDROGEN BONDS_WITHOUT_HYDROGEN ANGLES_INC_HYDROGEN ANGLES_WITHOUT_HYDROGEN \DIHEDRALS_INC_HYDROGEN DIHEDRALS_WITHOUT_HYDROGEN EXCLUDED_ATOMS_LIST HBOND_ACOEF HBOND_BCOEF \HBCUT AMBER_ATOM_TYPE TREE_CHAIN_CLASSIFICATION JOIN_ARRAY IROTAT \SOLVENT_POINTERS ATOMS_PER_MOLECULE BOX_DIMENSIONS CAP_INFO CAP_INFO2 \RADIUS_SET RADII SCREEN LES_NTYP LES_TYPE \LES_FAC LES_CNUM LES_ID PERT_BOND_ATOMS PERT_BOND_PARAMS \PERT_ANGLE_ATOMS PERT_ANGLE_PARAMS PERT_DIHEDRAL_ATOMS PERT_DIHEDRAL_PARAMS PERT_RESIDUE_NAME \PERT_ATOM_NAME PERT_ATOM_SYMBOL ALMPER IAPER PERT_ATOM_TYPE_INDEX \PERT_CHARGE POLARIZABILITY PERT_POLARIZABILITY"
#define	AMBER_PRMTOP_FORMATS   "20a4 10I8 20a4 5E16.8 5E16.8 \10I8 10I8 10I8 20a4 10a8 \10I8 5E16.8 5E16.8 5E16.8 5E16.8 \5E16.8 5E16.8 5E16.8 5E16.8 5E16.8 \5E16.8 10I8 10I8 10I8 10I8 \10I8 10I8 10I8 5E16.8 5E16.8 \5E16.8 20a4 20a4 10I8 10I8 \3I8 10I8 5E16.8 10I8 5E16.8 \1a80 5E16.8 5E16.8 10I8 10I8 \5E16 10I8 10I8 10I8 10I8 \10I8 10I8 10I8 10I8 20a4 \20a4 20a4 5E16.8 10I8 10I8 \5E16.8 5E16.8 5E16.8"

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Detailed Description

Structure for amber prmtop file info

begun on 20080424 by BLFoley

If you add new flags, also add formats, preserving order -AND- define the new flag in the amber_prmtop structure below and in the initialization function (currently amber_prmtop_init.c).

NOTE: one space to separate fields, no space at end of set!

Definition in file amber_prmtop_structs.h.

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Define Documentation

#define AMBER_PRMTOP_FLAGS   "TITLE POINTERS ATOM_NAME CHARGE MASS \ATOM_TYPE_INDEX NUMBER_EXCLUDED_ATOMS NONBONDED_PARM_INDEX RESIDUE_LABEL RESIDUE_ID \RESIDUE_POINTER BOND_FORCE_CONSTANT BOND_EQUIL_VALUE ANGLE_FORCE_CONSTANT ANGLE_EQUIL_VALUE \DIHEDRAL_FORCE_CONSTANT DIHEDRAL_PERIODICITY DIHEDRAL_PHASE SOLTY LENNARD_JONES_ACOEF \LENNARD_JONES_BCOEF BONDS_INC_HYDROGEN BONDS_WITHOUT_HYDROGEN ANGLES_INC_HYDROGEN ANGLES_WITHOUT_HYDROGEN \DIHEDRALS_INC_HYDROGEN DIHEDRALS_WITHOUT_HYDROGEN EXCLUDED_ATOMS_LIST HBOND_ACOEF HBOND_BCOEF \HBCUT AMBER_ATOM_TYPE TREE_CHAIN_CLASSIFICATION JOIN_ARRAY IROTAT \SOLVENT_POINTERS ATOMS_PER_MOLECULE BOX_DIMENSIONS CAP_INFO CAP_INFO2 \RADIUS_SET RADII SCREEN LES_NTYP LES_TYPE \LES_FAC LES_CNUM LES_ID PERT_BOND_ATOMS PERT_BOND_PARAMS \PERT_ANGLE_ATOMS PERT_ANGLE_PARAMS PERT_DIHEDRAL_ATOMS PERT_DIHEDRAL_PARAMS PERT_RESIDUE_NAME \PERT_ATOM_NAME PERT_ATOM_SYMBOL ALMPER IAPER PERT_ATOM_TYPE_INDEX \PERT_CHARGE POLARIZABILITY PERT_POLARIZABILITY"

Definition at line 15 of file amber_prmtop_structs.h.

Referenced by amber_prmtop_init().

#define AMBER_PRMTOP_FORMATS   "20a4 10I8 20a4 5E16.8 5E16.8 \10I8 10I8 10I8 20a4 10a8 \10I8 5E16.8 5E16.8 5E16.8 5E16.8 \5E16.8 5E16.8 5E16.8 5E16.8 5E16.8 \5E16.8 10I8 10I8 10I8 10I8 \10I8 10I8 10I8 5E16.8 5E16.8 \5E16.8 20a4 20a4 10I8 10I8 \3I8 10I8 5E16.8 10I8 5E16.8 \1a80 5E16.8 5E16.8 10I8 10I8 \5E16 10I8 10I8 10I8 10I8 \10I8 10I8 10I8 10I8 20a4 \20a4 20a4 5E16.8 10I8 10I8 \5E16.8 5E16.8 5E16.8"

Definition at line 28 of file amber_prmtop_structs.h.

Referenced by amber_prmtop_init().