CalLig.py

import sys
import decimal
import numpy as np
from Graphs import  Graph
decimal.getcontext().rounding = "ROUND_HALF_UP"

def set_node_map(graph):
    node_map = [[decimal.Decimal(sys.maxsize) if (val1 != val2) else decimal.Decimal(0.0) for val2 in range(len(graph.V))]
            for val1 in range(len(graph.V))]
    for x, y, val in graph.nodelist:
        node_map[graph.V.index(x)][graph.V.index(y)] = node_map[graph.V.index(y)][graph.V.index(x)] = decimal.Decimal(val ** 2)
    return  node_map

def cal_node_path_independent_error(node,node_map):
    node_rel=[[decimal.Decimal(-1) if (p==sys.maxsize) else p for p in n]for n in node_map]
    no_ref_error=[np.max(n) for n in node_rel]
    return no_ref_error

def cal_node_path_dependent_error(source,node,node_map):
    vertex_num=len(node)
    visited=[False for i in range(vertex_num)]
    visited[source]=True;
    dist=[0 for i in range(vertex_num)]
    pre = [0 for i in range(vertex_num)]
    for i in range(len(node)):
        dist[i]=node_map[source][i];
        pre[i]=source;
    for i in range(1,vertex_num):
        min_cost=sys.maxsize
        for j in range(vertex_num):
            if visited[j]==False and dist[j]<min_cost:
                min_cost_index=j
                min_cost=dist[j]
        visited[min_cost_index]=True
        for j in range(vertex_num):
            if visited[j]==False and node_map[min_cost_index][j] != sys.maxsize and min_cost+node_map[min_cost_index][j]<dist[j]:
                dist[j]=min_cost+node_map[min_cost_index][j]
                pre[j]= min_cost_index

    path_all=[]
    for i in range(0,vertex_num):
        path=[]
        path.append(i)
        if i!=source :
            t=pre[i]
            path.append(t)
            while t!=source:
                t=pre[t]
                path.append(t)
        path_all.append(path)

    return dist,path_all

def calcMolEnes(ref_ene,graph,path):
    mol_ene=[[ref_ene for i in range(len(graph.V))] for j in range(0,graph.weight_num)]
    for k in range(0,graph.weight_num):
        for m in range(len(graph.V)):
            route_mol_list = path[m]
            for i in range(len(route_mol_list) - 1):
                curr_path = (graph.V[route_mol_list[i]], graph.V[route_mol_list[i + 1]])
                curr_ene = graph.ddG_cc[curr_path][k]
                mol_ene[k][m] -= float(curr_ene)###
    return mol_ene

def printMol(nodes,mol_ene,path_dependent_error,path_independent_error):
    print('{:^4s} {:^12s}'.format('Node', 'dG_cc'), end='')
    for k in range(1,len(mol_ene)):
        print(' {:^12s}'.format("dG_wcc" + str(k)), end='')
    print(' {:^25s} {:^25s}'.format('path_dependent_error','path_independent_error'))
    for i in range(len(nodes)):
        print("{:^4s} {:^12.4f}".format(nodes[i],mol_ene[0][i]),end='')
        for k in range(1, len(mol_ene)):
            print(' {:^12.4f}'.format(mol_ene[k][i]), end='')
        print(' {:^25.4f} {:^25.4f}'.format(path_dependent_error[i].sqrt().quantize(decimal.Decimal('0.00')),path_independent_error[i]))