ali2210/WizDwarf

package structs

import (
    "github.com/fogleman/ribbon/pdb"
)

type (
    MolecularBio struct {
        AtomLevel  *pdb.Atom
        HetAtom    *pdb.Atom
        AlphaHelix *pdb.Helix
        BetaSheets *pdb.Strand
        LinkBy     []*pdb.Connection
        Chains     *pdb.Chain
        BioChem    *pdb.Matrix
        Resuide    *pdb.Residue
    }
)

func SequenceStructure(st2 string) MolecularBio {

    molecule := MolecularBio{
        AtomLevel: &pdb.Atom{Serial: 0, Name: "", AltLoc: "", ResName: "", ChainID: "", ResSeq: 0, ICode: "", X: 0, Y: 0, Z: 0, Occupancy: 0, TempFactor: 0, Element: "", Charge: ""},
        HetAtom: &pdb.Atom{
            Serial:     0,
            Name:       "",
            AltLoc:     "",
            ResName:    "",
            ChainID:    "",
            ResSeq:     0,
            ICode:      "",
            X:          0,
            Y:          0,
            Z:          0,
            Occupancy:  0,
            TempFactor: 0,
            Element:    "",
            Charge:     "",
        },
        AlphaHelix: &pdb.Helix{Serial: 0, HelixID: "", InitResName: "", InitChainID: "", InitSeqNum: 0, InitICode: "", EndResName: "", EndChainID: "", EndSeqNum: 0, EndICode: "", HelixClass: 0, Length: 0},
        BetaSheets: &pdb.Strand{Strand: 0, SheetID: "", NumStrands: 0, InitResName: "", InitChainID: "", InitSeqNum: 0, InitICode: "", EndResName: "", EndChainID: "", EndSeqNum: 0, EndICode: "", Sense: 0, CurAtom: "", CurResName: "", CurChainId: "", CurResSeq: 0, CurICode: "", PrevAtom: "", PrevResName: "", PrevChainId: "", PrevResSeq: 0, PrevICode: ""},
        LinkBy:     []*pdb.Connection{},
        Chains:     &pdb.Chain{ChainID: "", Residues: []*pdb.Residue{}},
        BioChem:    &pdb.Matrix{},
        Resuide:    &pdb.Residue{ResName: "", ChainID: "", ResSeq: 0, Atoms: []*pdb.Atom{}, AtomsByName: map[string]*pdb.Atom{}, Type: 0},
    }

    molecule.AlphaHelix = pdb.ParseHelix(st2)
    molecule.BetaSheets = pdb.ParseStrand(st2)
    molecule.AtomLevel = pdb.ParseAtom(st2)
    molecule.BioChem = &pdb.Matrix{}
    molecule.Chains = &pdb.Chain{
        ChainID:  "",
        Residues: []*pdb.Residue{},
    }
    molecule.HetAtom = molecule.AtomLevel

    molecule.Resuide = &pdb.Residue{
        ResName:     "",
        ChainID:     "",
        ResSeq:      0,
        Atoms:       []*pdb.Atom{},
        AtomsByName: map[string]*pdb.Atom{},
        Type:        0,
    }
    molecule.LinkBy = pdb.ParseConnections(st2)

    return molecule
}