Update md_statistics.jl

src/md_statistics.jl

@@ -158,7 +158,7 @@ function c_mass(system::State{T}) where T
     cmass .= cmass ./ molmass
     return cmass
 end
-
+#автокоррелятор
 function acf(input ::Vector{T}, acf_length ::Int64) where T
     autocorr = zeros(T, acf_length)
     for k in 1 : acf_length
@@ -227,11 +227,12 @@ function msdt(direct::AbstractString, mask::AbstractString, dt::Integer)
     systemref = MD.State()
     molsyst = MD.State()
     molref = MD.State()
-
+    print("------")
     newmask = split(mask, '*')
     newdir = readdir(direct)
     accum = nothing
     n_dumps = 0
+    
     for fname in readdir(direct) #выдаёт массив имён файлов, отсортировать массив строк
         if startswith(fname, newmask[1]) && endswith(fname, newmask[2])
             num = fname[sizeof(newmask[1])+1:end-sizeof(newmask[2])] #проверить, что они существуют прежде чем считывать 
@@ -261,12 +262,13 @@ function msdt(direct::AbstractString, mask::AbstractString, dt::Integer)
     return accum / n_dumps
 end
 
-function rdfw!(gr::Vector{<:Real}, system::State, rmax::Real, nslice::Integer, weights::Vector{<:Real)
+function rdfw!(gr::Vector{<:Real}, system::State, rmax::Real, nslice::Integer, weights::Vector{<:Real})
     build_cell_list!(system, rmax)
     coord = system.coord
     cell_list = system.cell_list
     dr = rmax / nslice
     boxsize = system.size
+    ntotal = 0
     V = prod(boxsize)
     length(gr) == nslice || resize!(gr, nslice)
     gr .= 0
@@ -274,6 +276,7 @@ function rdfw!(gr::Vector{<:Real}, system::State, rmax::Real, nslice::Integer, w
         neigh_i = neigh_atoms(system, i)
         for atom1 in cell_list[i]
             r1 = coord[atom1]
+            ntotal += weights[system.type[atom1]]
             for atom2 in Iterators.reverse(neigh_i)
                 atom2 > atom1 || break
                 r2 = coord[atom2]
@@ -285,7 +288,6 @@ function rdfw!(gr::Vector{<:Real}, system::State, rmax::Real, nslice::Integer, w
             end
         end
     end
-    ntotal = natoms(system)
     density = ntotal / V
     for i in eachindex(gr)
         vol_i = 4/3 * π * dr^3 * (i^3 - (i-1)^3)
@@ -300,5 +302,15 @@ end
 
 Compute radial distribution function with weights.
 """
-rdfw(system::State, rmax::Real, nslice::Integer, weights::Vector{<:Real) = rdfw!(zeros(Float64, nslice), system, rmax, nslice, weights)
+rdfw(system::State, rmax::Real, nslice::Integer, weights::Vector{<:Real}) = rdfw!(zeros(Float64, nslice), system, rmax, nslice, weights)
 
+function autokorr_ave(input)
+    summ1 = 0
+    summ2 = 0
+    for idx in 1:2000000
+        a = readline(input)
+        summ1[idx] += tryparse.(Float64, a.split()[0])
+        summ2[idx] += tryparse.(Float64, a.split()[1])
+    end
+    print(summ1/2000000, summ2/2000000)
+end