PMSR model implementation

alignment/alignment.h

@@ -1,7 +1,7 @@
 //
 // C++ Interface: alignment
 //
-// Description: 
+// Description:
 //
 //
 // Author: BUI Quang Minh, Steffen Klaere, Arndt von Haeseler <minh.bui@univie.ac.at>, (C) 2008
@@ -319,21 +319,20 @@ class Alignment : public vector<Pattern>, public CharSet, public StateSpace {
     virtual void orderPatternByNumChars(int pat_type);
 
     /**
-     * un-group site-patterns, i.e., making #sites = #patterns and pattern frequency = 1 for all patterns
+     * un-group site-patterns, i.e. making #sites = #patterns and pattern frequency = 1 for all patterns
      */
     void ungroupSitePattern();
 
-
     /**
-     * re-group site-patterns
+     * re-group site-patterns so that sites within each pattern fall into the same group
      * @param groups number of groups
      * @param site_group group ID (0, 1, ...ngroups-1; must be continuous) of all sites
      */
-    void regroupSitePattern(int groups, IntVector &site_group);
+    void regroupSitePattern(int groups, const IntVector &site_group);
 
 
     /****************************************************************************
-            output alignment 
+            output alignment
      ****************************************************************************/
     SeqType detectSequenceType(StrVector &sequences);
 
@@ -535,9 +534,11 @@ class Alignment : public vector<Pattern>, public CharSet, public StateSpace {
      */
     bool isGapOnlySeq(size_t seq_id);
 
-    virtual bool isSuperAlignment() {
-        return false;
-    }
+    bool isSSF() { return !ptn_state_freq.empty(); }
+
+    bool isSSR() { return !ptn_rate_scaler.empty(); }
+
+    virtual bool isSuperAlignment() { return false; }
 
     /****************************************************************************
             alignment general processing
@@ -916,13 +917,13 @@ class Alignment : public vector<Pattern>, public CharSet, public StateSpace {
   vector<uint32_t> pomo_sampled_states;
   IntIntMap pomo_sampled_states_index; // indexing, to quickly find if a PoMo-2-state is already present
 
-    /* for site-specific state frequency model with Huaichun, Edward, Andrew */
-    
-    /* site to model ID map */
-    IntVector site_model;
-    
-    /** site to state frequency vector */
-    vector<double*> site_state_freq;
+    /* for site-specific models with Huaichun, Edward, Andrew */
+
+    /** pattern index to state frequency vector map */
+    vector<double*> ptn_state_freq;
+
+    /** pattern index to rate scaler map */
+    vector<double> ptn_rate_scaler;
 
     /**
      * @return true if data type is SEQ_CODON and state is a stop codon
@@ -985,14 +986,20 @@ class Alignment : public vector<Pattern>, public CharSet, public StateSpace {
     void getAppearance(StateType state, StateBitset &state_app);
 
 	/**
-	 * read site specific state frequency vectors from a file to create corresponding model
-     * update site_model and site_state_freq variables for this class
-	 * @param aln input alignment
-	 * @param site_freq_file file name
-     * @return TRUE if alignment needs to be changed, FALSE otherwise
+	 * read site-specific state frequency vectors or site-specific rate (branch length) scalers
+	 * from a file to create a site-specific model
+	 * @param site_param_file input file name
+	 * @param param_type should be set to "freq" or "rate"
+	 * @return TRUE if alignment patterns need to be changed, FALSE otherwise
 	 */
-	bool readSiteStateFreq(const char* site_freq_file);
-
+	bool readSiteParamFile(const char* site_param_file, const string &param_type);
+
+	/**
+	 * normalize site-specific rates by their mean value
+	 * @return mean rate before normalization
+	 */
+	double normalizePtnRateScaler();
+
     /**
      * special initialization for codon sequences, e.g., setting #states, genetic_code
      * @param sequence_type user-defined sequence type
@@ -1011,32 +1018,23 @@ class Alignment : public vector<Pattern>, public CharSet, public StateSpace {
     void extractMapleFile(const std::string& aln_name, const InputType& format);
 
 protected:
+	/** sequence names */
+	vector<string> seq_names;
 
+	/** expected num_sites */
+	int expected_num_sites = -1;
 
-    /**
-            sequence names
-     */
-    vector<string> seq_names;
-
-    /**
-            expected num_sites
-     */
-    int expected_num_sites = -1;
+	/** site to pattern index map */
+	IntVector site_pattern;
 
-    /**
-            Site to pattern index
-     */
-    IntVector site_pattern;
+	/** pattern index to first pattern site map */
+	IntVector pattern_first_site;
 
-    /**
-            hash map from pattern to index in the vector of patterns (the alignment)
-     */
-    PatternIntMap pattern_index;
-
-    /**
-            alisim: caching ntfreq if it has already randomly initialized
-     */
-    double* cache_ntfreq = NULL;
+	/** hash map from pattern to index in the vector of patterns (the alignment) */
+	PatternIntMap pattern_index;
+
+	/** alisim: caching ntfreq if it has already randomly initialized */
+	double* cache_ntfreq = NULL;
 
 private:
     /**

alignment/alignmentpairwise.cpp

@@ -202,7 +202,6 @@ double AlignmentPairwise::computeFunction(double value) {
         auto sequence2        = tree->getConvertedSequenceByNumber(seq_id2);
         auto frequencies      = tree->getConvertedSequenceFrequencies();
         size_t sequenceLength = tree->getConvertedSequenceLength();
-
         if (site_rate->isSiteSpecificRate()) {
             for (int i = 0; i < sequenceLength; i++) {
                 int state1 = sequence1[i];
@@ -221,7 +220,7 @@ double AlignmentPairwise::computeFunction(double value) {
                 if (state1 >= num_states || state2 >= num_states) {
                     continue;
                 }
-                double trans = tree->getModelFactory()->computeTrans(value * site_rate->getPtnRate(i), state1, state2);
+                double trans = tree->getModel()->computeTrans(value, model->getPtnModelID(i), state1, state2);
                 lh -= log(trans) * frequencies[i];
             }
             return lh;
@@ -358,10 +357,10 @@ void AlignmentPairwise::computeFuncDerv(double value, double &df, double &ddf) {
                     continue;
                 }
                 double freq = frequencies[i];
-                double rate_val = site_rate->getPtnRate(i);
+                double rate_val = 1.0;
                 double rate_sqr = rate_val * rate_val;
                 double derv1, derv2;
-                double trans = tree->getModel()->computeTrans(value * rate_val,model->getPtnModelID(i), state1, state2, derv1, derv2);
+                double trans = tree->getModel()->computeTrans(value * rate_val, model->getPtnModelID(i), state1, state2, derv1, derv2);
                 double d1 = derv1 / trans;
                 df -= rate_val * d1 * freq;
                 ddf -= rate_sqr * (derv2/trans - d1*d1) * freq;
@@ -376,10 +375,10 @@ void AlignmentPairwise::computeFuncDerv(double value, double &df, double &ddf) {
                 if (num_states<=state2) {
                     continue;
                 }
-                double rate_val = site_rate->getPtnRate(i);
+                double rate_val = 1.0;
                 double rate_sqr = rate_val * rate_val;
                 double derv1, derv2;
-                double trans = tree->getModel()->computeTrans(value * rate_val,model->getPtnModelID(i), state1, state2, derv1, derv2);
+                double trans = tree->getModel()->computeTrans(value * rate_val, model->getPtnModelID(i), state1, state2, derv1, derv2);
                 double d1 = derv1 / trans;
                 double freq = tree->aln->at(i).frequency;
                 df -= rate_val * d1 * freq;

alignment/superalignment.cpp

@@ -51,22 +51,20 @@ SuperAlignment::SuperAlignment() : Alignment() {
 SuperAlignment::SuperAlignment(Params &params) : Alignment()
 {
     readFromParams(params);
-    
+
     init();
-    
+
     // only show Degree of missing data if AliSim is inactive or an input alignment is supplied
     if (!(Params::getInstance().alisim_active && !Params::getInstance().alisim_inference_mode))
         cout << "Degree of missing data: " << computeMissingData() << endl;
-    
+
 #ifdef _OPENMP
     if (params.num_threads > partitions.size()) {
         cout << "Info: multi-threading strategy over alignment sites" << endl;
     } else {
         cout << "Info: multi-threading strategy over partitions" << endl;
     }
 #endif
-    cout << endl;
-
 }
 
 void SuperAlignment::readFromParams(Params &params) {
@@ -298,9 +296,9 @@ void SuperAlignment::readPartitionRaxml(Params &params) {
                 input_aln->sequence_type = params.sequence_type;
             ((SuperAlignment*) input_aln)->init();
         }
-        
-        cout << endl << "Partition file is not in NEXUS format, assuming RAxML-style partition file..." << endl;
-        
+
+        cout << "Partition file is not in NEXUS format, assuming RAxML-style partition file..." << endl;
+
         size_t pos = params.model_name.find_first_of("+*");
         string rate_type = "";
         if (pos != string::npos) rate_type = params.model_name.substr(pos);
@@ -499,9 +497,9 @@ void SuperAlignment::readPartitionNexus(Params &params) {
     if (empty_partition) {
         cout << "NOTE: No CharPartition defined, use all CharSets" << endl;
     }
-    
-    cout << endl << "Loading " << sets_block->charsets.size() << " partitions..." << endl;
-    
+
+    cout << "Loading " << sets_block->charsets.size() << " partitions..." << endl;
+
     for (it = sets_block->charsets.begin(); it != sets_block->charsets.end(); it++)
         if (empty_partition || (*it)->char_partition != "") {
             if ((*it)->model_name == "")