Copy over code to read seq2state file, which gives amino acid identity of each Potts...

diff --git a/ham_ss.cpp b/ham_ss.cpp
index bcac30d..78a7834 100644 (file)
--- a/ham_ss.cpp
+++ b/ham_ss.cpp
@@ -134,6 +134,7 @@ PottsHamiltonian::PottsHamiltonian(const std::string &couplingsFile, const std::
 {
     getCouplings(couplingsFile);
     getSeq2State(seq2stateFile);
+    this->size = aa2state.size();
 }
 
 
@@ -165,10 +166,63 @@ void PottsHamiltonian::getCouplings(const std::string &FILENAME)
         
     }
        
+    fclose(input);
+       
 }
 
+
+// Load each line of a *-seq2state.dat file into a vector of characters.
+
 void PottsHamiltonian::getSeq2State(const std::string &FILENAME)
 {
+    FILE *input = fopen(FILENAME.c_str(),"r");    // <inputname>-seq2state.dat
+    if (input == NULL) { perror((std::string("ERROR in PottsHamiltonian::getSeq2State: ") + FILENAME).c_str()); exit(1); }
+
+    CharVector Schar;
+
+    char c;
+    char o;
+    
+    while (fscanf(input,"%c",&c)==1) {
+    
+        Schar.push_back(std::vector<char>());
+        (Schar.back()).push_back(c);
+        
+        while (fscanf(input,"%c",&o)==1) {
+    
+            if (o=='\n' || o=='\r') break;
+            
+            fscanf(input,"%c",&c);
+            (Schar.back()).push_back(c);
+            
+        }
+        
+    }
+       
+    fclose(input);
+
+
+    //std::vector<std::array<int,aa_END> > aa2state;
+    for (unsigned i=0; i<Schar.size(); i++) {
+        aa2state.push_back(std::array<int,aa_END>());
+        // expect all lines to contain the 'X' character to represent all the other amino acids
+        std::vector<char>::iterator begin = Schar[i].begin(), end = Schar[i].end();
+        int Xidx = std::distance(begin, std::find(begin,end,'X'));
+        for (int aa=aa_BEGIN; aa != aa_END; ++aa) {
+            std::vector<char>::iterator it = std::find(begin,end,int2aa.at(aa));
+            int idx;
+            if (it != end) {  // amino acid explicitly encoded
+                idx = std::distance(begin,it);
+            }
+            else {      // amino acid represented by 'X'
+                idx = Xidx;
+            }
+            // commonest amino acid goes to end
+            // maybe easier to subtract 1 and mod?
+            idx = idx==0 ? Schar[i].size()-1 : idx-1;
+            aa2state.back()[aa] = idx;
+        }
+    }
 }
 
 

diff --git a/ham_ss.h b/ham_ss.h
index 951bce4..bbfbbdd 100644 (file)
--- a/ham_ss.h
+++ b/ham_ss.h
@@ -4,9 +4,11 @@
 #include <string>
 #include <vector>
 #include <set>
+#include <array>
 #include <math.h>   // sqrt()
 
 #include "pop_ss.h"
+#include "seqTools.h"
 
 
 typedef std::vector<std::vector<int> > AdjacencyList;
@@ -14,7 +16,7 @@ typedef std::vector<std::vector<double> > Coupling;
 
 typedef std::set<unsigned int> MutatedSiteSequence;
 
-typedef std::vector<unsigned> PottsState;
+typedef std::vector<aa> PottsState;
 
 
 class Virus;
@@ -75,9 +77,11 @@ inline int index(int i, int j, size_t length) {
 class PottsHamiltonian {
 
 public:
+    unsigned int size;
     double bh;      // fields "inverse temperature" multiplier
     double bJ;      // couplings "inverse temperature" multiplier
     Coupling J;
+    std::vector<std::array<int,aa_END> > aa2state;
     
     PottsHamiltonian(const std::string &couplingsfile, const std::string &seq2stateFile);
     PottsHamiltonian() : bh(1.0), bJ(1.0) { }

diff --git a/pop_ss.h b/pop_ss.h
index 5b02bd9..083d656 100644 (file)
--- a/pop_ss.h
+++ b/pop_ss.h
@@ -11,6 +11,8 @@
 #include "seqTools.h"
 
 
+typedef std::vector<aa> PottsState;
+
 class Hamiltonian;
 
 
@@ -49,7 +51,7 @@ class NTVirus {
 public:
     double energy;
     std::string nt_seq;
-    std::vector<aa> aa_seq;
+    PottsState aa_seq;
     unsigned int L_nt;
     unsigned int L_aa;
 

diff --git a/seqTools.cpp b/seqTools.cpp
index d9d58fe..1d86b21 100644 (file)
--- a/seqTools.cpp
+++ b/seqTools.cpp
@@ -123,7 +123,7 @@ void getSeq2State(FILE *input, CharVector &p)
 }
 
 
-#if 0
+#if HIDDEN
 int main(int argc, char *argv[])
 {
     FILE *f = fopen(argv[1],"r");
@@ -148,7 +148,7 @@ int main(int argc, char *argv[])
         std::vector<char>::iterator begin = Schar[i].begin(), end = Schar[i].end();
         int Xidx = std::distance(begin, std::find(begin,end,'X'));
         for (int aa=aa_BEGIN; aa != aa_END; ++aa) {
-            std::vector<char>::iterator it = std::find(begin,end,int2aa[aa]);
+            std::vector<char>::iterator it = std::find(begin,end,int2aa.at(aa));
             int idx;
             if (it != end) {  // amino acid explicitly encoded
                 idx = std::distance(begin,it);
@@ -174,7 +174,7 @@ int main(int argc, char *argv[])
     std::vector<int> config(configChar.size());
     for (int i=0; i < config.size(); i++) {
         std::cout << configChar[i] << ' ';
-        config[i] = aa2int[configChar[i]];
+        config[i] = aa2int.at(configChar[i]);
     }
     std::cout << '\n';
 
@@ -189,7 +189,7 @@ int main(int argc, char *argv[])
     std::vector<codon> codon_seq;  codon_seq.reserve(nt_seq.size()/3);
 
     for (unsigned i=0; i<nt_seq.length(); i+=3) {
-        codon_seq.push_back(str2codon[nt_seq.substr(i,3)]);
+        codon_seq.push_back(str2codon.at(nt_seq.substr(i,3)));
     }
 
     for(unsigned i=0; i<codon_seq.size(); i++) {
@@ -200,11 +200,11 @@ int main(int argc, char *argv[])
     std::vector<aa> aa_seq;  aa_seq.reserve(nt_seq.size()/3);
 
     for (unsigned i=0; i<nt_seq.length(); i+=3) {
-        aa_seq.push_back(codon2aa[str2codon[nt_seq.substr(i,3)]]);
+        aa_seq.push_back(codon2aa.at(str2codon.at(nt_seq.substr(i,3))));
     }
 
     for(unsigned i=0; i<aa_seq.size(); i++) {
-        std::cout << aa2str[aa_seq[i]] << ' ';
+        std::cout << aa2str.at(aa_seq[i]) << ' ';
     }
     std::cout << '\n';
 

diff --git a/seqTools.h b/seqTools.h
index 44778aa..0b475cb 100644 (file)
--- a/seqTools.h
+++ b/seqTools.h
@@ -17,7 +17,7 @@ typedef std::vector<std::vector<char> > CharVector;
 //                  ATT,ATC,ATA,ATG, ACT,ACC,ACA,ACG, AAT,AAC,AAA,AAG, AGT,AGC,AGA,AGG,
 //                  GTT,GTC,GTA,GTG, GCT,GCC,GCA,GCG, GAT,GAC,GAA,GAG, GGT,GGC,GGA,GGG};
 
-enum aa {aa_BEGIN, aa_unknown=aa_BEGIN, aa_A,aa_R,aa_N,aa_D,aa_C, aa_Q,aa_E,aa_G,aa_H,aa_I, aa_L,aa_K,aa_M,aa_F,aa_P, aa_S,aa_T,aa_W,aa_Y,aa_V, aa_B,aa_Z,aa_X, aa_star, aa_gap, aa_END};
+enum aa : unsigned {aa_BEGIN, aa_unknown=aa_BEGIN, aa_A,aa_R,aa_N,aa_D,aa_C, aa_Q,aa_E,aa_G,aa_H,aa_I, aa_L,aa_K,aa_M,aa_F,aa_P, aa_S,aa_T,aa_W,aa_Y,aa_V, aa_B,aa_Z,aa_X, aa_star, aa_gap, aa_END};
 enum nt {nt_T,nt_C,nt_A,nt_G};
 enum codon {cod_TTT,cod_TTC,cod_TTA,cod_TTG, cod_TCT,cod_TCC,cod_TCA,cod_TCG, cod_TAT,cod_TAC,cod_TAA,cod_TAG, cod_TGT,cod_TGC,cod_TGA,cod_TGG,
             cod_CTT,cod_CTC,cod_CTA,cod_CTG, cod_CCT,cod_CCC,cod_CCA,cod_CCG, cod_CAT,cod_CAC,cod_CAA,cod_CAG, cod_CGT,cod_CGC,cod_CGA,cod_CGG,

diff --git a/ss.cpp b/ss.cpp
index 115ad06..6523be8 100644 (file)
--- a/ss.cpp
+++ b/ss.cpp
@@ -489,21 +489,30 @@ void usage()
 
 int main(int argc, char *argv[]) {
 
+///*
     std::string fname = argv[1];
-    PottsHamiltonian H(fname,"");
+    std::string fname2 = argv[2];
+    PottsHamiltonian H(fname,fname2);
     for (unsigned i=0; i<H.J.size(); i++) {
         for (unsigned j=0; j<H.J[i].size(); j++) {
             std::cout << H.J[i][j] << ' ';
         }
         std::cout << '\n';
     }
+    for (unsigned i=0; i<H.aa2state.size(); i++) {
+        for (int aa=aa_BEGIN; aa != aa_END; ++aa) {
+            std::cout << H.aa2state[i][aa] << ' ';
+        }
+        std::cout << '\n';
+    }
     //NTVirus v("TTT");
-    NTVirus v(argv[2]);
+    NTVirus v(argv[3]);
     //std::cout << int2aa.at(codon2aa.at(str2codon.at(v.nt_seq))) << '\n';
     std::cout << aa2str.at(v.aa_seq[0]) << '\n';
     std::cout << aaseq2str(v.aa_seq) << '\n';
     printf("%d %d\n",v.L_nt,v.L_aa);
     return 0;
+//*/
 
     RunParameters_SS r;