Pseudo-code

Zeolite

GenerateLTA

GenerateLTA(HEAD,L,N)
    INPUT: HEAD(the head of linklist), L(layer), N(number of nodes)
    OUTPUT: The LinkList which represents the structure of LTA
    Initialise(HEAD); (Add N emputy nodes in linklist)
    i = 1;
    while i <= L:
         add 4 bonds of each node in layer i;
        complete the loop configuration of each node in layer i;
        add 4 bond labels of each node in layer i;
        if i > 2 :
            close the 6-numbered ring of each node in layer i-2;
        if i > 3 :
            close the 8-numbered ring of each node in layer i-3;
        compute the number of nodes in layer i+1;
        exchange nodes deleted in ring closing with nodes which do not belong to layer i+1;
        i=i+1;
    return HEAD;

add 4 bond labels of node:

AddBondLabels(HEAD,node,labels)
    INPUT: HEAD(the head of linklist),node(node to complete bonds lebels),labels={446,446,448,668};
    OUTPUT: HEAD
    if Loop Configuration of node is complete :
        bonds = node.bonds;
        while bonds != null :
            if bonds.hasLabel:
                remove the type of label in bonds from labels;
            bonds = bonds.next;
        switch labels.length:
            case 1:
                set the bond wothout label of labels[0];
                break;
            case 2,3,4:
               if label of 668 in labels:
                    set label 668 in bonds;
                set the other bond labels;
                break;
    return HEAD;

close the 6-numbered ring

closeHexRing(HEAD,node,labels)
    INPUT: HEAD(the head of linklist),node(node to complete bonds lebels),labels={446,446,448,668};
    OUTPUT: the count of ring that closed
    if four bonds labels are not completed :
        return 0;
    closeRingCount = 0;
    bonds = {bond668,bond446_1,bond446_2};
    path = {};
    i = 1;
    for i <= 2:
        bond1 = bonds[0], bond2 = bonds[i];
        if both bond1 and bond2 are not in any 6-numbered ring :
            while path.length <= 6 :
                 if bond1 != null && bond2 != null:
                    path.add(bond1.bond2);
                else 
                    break;
                if bond1.label == 668:
                    from bond1 get bond3 of label 446 in next layer;
                    from bond2 get bond4 of label 668 in next layer;
                else if bond1.label == 446:
                    from bond1 get bond3 of label 668 in next layer;
                    from bond2 get bond4 of label 446 in next layer;
                bond1 = bond3;
                bond2 = bond4;
            mark all bonds in path in 6-numbered ring;
            node1 = path[5].toNode, node2 = path[6].toNode;
            if node1 == node2:
                return 0;
            append the information of node2 to node1 and empty node2;
            closeRingCount++;
    return closeRingCount;

close the 8-numbered ring

closeOctRing(HEAD,node,labels)
    INPUT: HEAD(the head of linklist),node(node to complete bonds lebels),labels={446,446,448,668};
    OUTPUT: the count of ring that closed
    if four bonds labels are not completed :
        return 0;
    closeRingCount = 0;
    bond1 = bond668, bond2 = bond446;
    path = {};
    while path.length <= 8:
        if bond1 != null && bond2 != null:
            path.add(bond1.bond2);
         if bond1.label == 668:
            from bond1 get bond3 of label 448 in next layer;
            from bond2 get bond4 of label 668 in next layer;
        else if bond1.label == 448:
            from bond1 get bond3 of label 668 in next layer;
            from bond2 get bond4 of label 448 in next layer;
        bond1 = bond3;
        bond2 = bond4;
    node1 = path[7].toNode, node2 = path[8].toNode;
    if node1 == node2:
        return 0;
    append the information of node2 to node1 and empty node2;
    closeRingCount++;
    return closeRingCount;

Embedding

origin = {sqrt(2) / 2.0,0.0,sqrt(2)};
Xlta = { 0.0, -sqrt(2) / 2.0, sqrt(2) };
Ylta = { 0.0, sqrt(2) / 2.0, sqrt(2) };
Zlta = { sqrt(2) / 2.0, 0.0, sqrt(2)+1.0 };
Plta = { sqrt(2), 0, sqrt(2) / 2.0 };
embeddingLTA(HEAD,length)
    INPUT: HEAD(the head of linklist), length(bond length);
    OUTPUT: the linklist of LTA
    node = HEAD.next;
    if node == null:
        return null;
    node.coordinate = origin;
    set four nodes coordinate in layer 2 from Xlta, Ylta, Zlta, Plta according to  bond label;
    while node.vs != null && node.vs is complete :
        for ring in node.vs:
            compute coordinate of nodes in ring;            
        node = node.next;
    return HEAD

PeriodDetection