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params.h
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params.h
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/*
Pharmer: Efficient and Exact 3D Pharmacophore Search
Copyright (C) 2011 David Ryan Koes and the University of Pittsburgh
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
/*
* params.h
*
* Created on: Oct 19, 2010
* Author: dkoes
*
* Simple parameter storing classes.
*/
#ifndef PARAMS_H_
#define PARAMS_H_
#include <iostream>
#include <boost/tuple/tuple.hpp>
#include <boost/shared_ptr.hpp>
#include <boost/unordered_set.hpp>
#include <vector>
#include <json/json.h>
#include "ThreePointData.h"
using namespace std;
namespace SortType {
enum SortType {Undefined, RMSD, MolWeight, NRBnds};
}
typedef SortType::SortType SortTyp;
// Isolates parameters of a query.
struct QueryParameters
{
double maxRMSD;
unsigned reduceConfs;
unsigned orientationsPerConf;
unsigned maxHits; //total returned hits
SortTyp sort; //for determining how to truncate
//add support for more later
double minWeight;
double maxWeight;
unsigned reducedMinWeight;
unsigned reducedMaxWeight;
unsigned minRot;
unsigned maxRot;
QueryParameters() :
maxRMSD(HUGE_VAL), reduceConfs(UINT_MAX), orientationsPerConf(UINT_MAX), maxHits(UINT_MAX),
sort(SortType::Undefined), minWeight(0), maxWeight(UINT_MAX), reducedMinWeight(0), reducedMaxWeight(UINT_MAX), minRot(0), maxRot(UINT_MAX)
{
}
//extract parameters from json
QueryParameters(Json::Value& data) :
maxRMSD(HUGE_VAL), reduceConfs(UINT_MAX), orientationsPerConf(UINT_MAX), maxHits(UINT_MAX),
minWeight(0), maxWeight(HUGE_VAL),reducedMinWeight(0), reducedMaxWeight(UINT_MAX), minRot(0), maxRot(UINT_MAX)
{
if (data["maxRMSD"].isNumeric())
maxRMSD = data["maxRMSD"].asDouble();
if (data["reduceConfs"].isNumeric())
reduceConfs = data["reduceConfs"].asUInt();
if(data["max-hits"].isNumeric())
maxHits = data["max-hits"].asUInt();
if(data["max-orient"].isNumeric())
orientationsPerConf = data["max-orient"].asUInt();
if(data["minMolWeight"].isNumeric())
{
minWeight = data["minMolWeight"].asDouble();
reducedMinWeight = ThreePointData::reduceWeight(minWeight);
}
if(data["maxMolWeight"].isNumeric())
{
maxWeight = data["maxMolWeight"].asDouble();
reducedMaxWeight = ThreePointData::reduceWeight(maxWeight);
}
if(data["minrotbonds"].isNumeric())
{
minRot = ThreePointData::reduceRotatable(data["minrotbonds"].asUInt());
}
if(data["maxrotbonds"].isNumeric())
maxRot = data["maxrotbonds"].asUInt();
}
};
//parameters for retrieving data
struct DataParameters
{
unsigned start; //starting index
unsigned num; //number of results to return from start; 0 means all
SortTyp sort;
bool reverseSort;
bool extraInfo; //get mol info (slower)
//extract parameters from posted data
DataParameters() :
start(0), num(0), sort(SortType::Undefined), reverseSort(false), extraInfo(false)
{
}
};
#endif /* PARAMS_H_ */