CDataSet.cpp

/*
Copyright 2016, Michael R. Hoopmann, Institute for Systems Biology

Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.
*/

#include "CDataSet.h"

CDataSet::CDataSet(){
  data = new vector<sDataPoint>;
  type = grBar;
  minX=0;
  maxX=0;
  minY=0;
  maxY=0;
  tolUnit=0;
  tol=0.01;
}

CDataSet::CDataSet(const CDataSet& d){
  type = d.type;
  maxX=d.maxX;
  maxY=d.maxY;
  minX=d.minX;
  minY=d.minY;
  data = new vector<sDataPoint>;
  for(size_t i=0;i<d.data->size();i++) data->push_back(d.data->at(i));
}

CDataSet::~CDataSet(){
  delete data;
}

CDataSet& CDataSet::operator=(const CDataSet& d){
  if(this!=&d){
    type = d.type;
    maxX=d.maxX;
    maxY=d.maxY;
    minX=d.minX;
    minY=d.minY;
    delete data;
    data = new vector<sDataPoint>;
    for(size_t i=0;i<d.data->size();i++) data->push_back(d.data->at(i));
  }
  return *this;
}

sDataPoint& CDataSet::operator [](size_t index){
  return data->at(index);
}

void CDataSet::add(sDataPoint p){
  data->push_back(p);
  if(p.y>maxY) maxY=p.y;
  if(p.y<minY) minY=p.y;
  if(p.x>maxX) maxX=p.x;
  if(p.x<minX) minX=p.x;
}

void CDataSet::add(double x, double y){
  sDataPoint p;
  p.x=x;
  p.y=y;
  data->push_back(p);
  if(y>maxY) maxY=y;
  if(y<minY) minY=y;
  if(x>maxX) maxX=x;
  if(x<minX) minX=x;
}

void CDataSet::clear(){
  data->clear();
  minX=0;
  maxX=0;
  minY=0;
  maxY=0;
}

int CDataSet::findMass(double mass){
  int sz=(int)data->size();
  int lower=0;
  int upper=sz;
  int mid=upper/2;

  if(sz==0) return -1;

  double lb;
  double ub;

  if(tolUnit==0){
    lb=mass-tol;
    ub=mass+tol;
  } else {
    double d=mass*tol/1e6;
    lb=mass-d;
    ub=mass+d;
  }

  //binary search to first mass within boundaries
  while(data->at(mid).x<lb || data->at(mid).x>ub){
		if(lower>=upper) return -1;
    if(mass<data->at(mid).x){
			upper=mid-1;
			mid=(lower+upper)/2;
		} else {
			lower=mid+1;
			mid=(lower+upper)/2;
		}
		if(mid==sz) return -1;
	}

  //refine to tallest peak
  double dMax=data->at(mid).y;
  int iMax=mid;
  int i=mid-1;
  while(i>0){
    if(data->at(i).x<lb) break;
    if(data->at(i).y>dMax){
      dMax=data->at(i).y;
      iMax=i;
    }
    i--;
  }
  i=mid+1;
  while(i<sz){
    if(data->at(i).x>ub) break;
    if(data->at(i).y>dMax){
      dMax=data->at(i).y;
      iMax=i;
    }
    i++;
  }
  return iMax;

}

double CDataSet::getMaxX(){
  return maxX;
}

double CDataSet::getMaxY(){
  return maxY;
}

double CDataSet::getMinX(){
  return minX;
}

double CDataSet::getMinY(){
  return minY;
}

void CDataSet::getTolerance(double& val, char& unit){
  val=tol;
  unit=tolUnit;
}

void CDataSet::setTolerance(double value, char unit){
  tol=value;
  tolUnit=unit;
}

size_t CDataSet::size(){
  return data->size();
}