MoleculeQM.C File Reference

#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include <ctype.h>
#include "ResizeArray.h"
#include "InfoStream.h"
#include "Molecule.h"
#include "strlib.h"
#include "MStream.h"
#include "Communicate.h"
#include "Node.h"
#include "ObjectArena.h"
#include "Parameters.h"
#include "PDB.h"
#include "SimParameters.h"
#include "Hydrogen.h"
#include "UniqueSetIter.h"
#include "charm++.h"
#include "Debug.h"
#include "CompressPsf.h"
#include "ParallelIOMgr.h"
#include <deque>
#include <algorithm>
#include <string>
#include <sstream>
#include <fstream>

Go to the source code of this file.

Classes
class	qmSolvData
struct	refSelStr

Macros
#define	MIN_DEBUG_LEVEL   3
#define	CODE_REDUNDANT   0

Typedefs
typedef std::vector< refSelStr >	refSelStrVec
typedef std::map< Real, refSelStrVec >	refSelStrMap
typedef std::pair< Real, refSelStrVec >	refSelStrPair
typedef std::pair< int, int >	cSMDPair

Functions
std::vector< std::string >	split (const std::string &text, std::string delimiter)

Macro Definition Documentation

#define CODE_REDUNDANT   0

Definition at line 39 of file MoleculeQM.C.

#define MIN_DEBUG_LEVEL   3

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 30 of file MoleculeQM.C.

Typedef Documentation

typedef std::pair<int,int> cSMDPair

Definition at line 1725 of file MoleculeQM.C.

typedef std::map<Real, refSelStrVec> refSelStrMap

Definition at line 106 of file MoleculeQM.C.

typedef std::pair<Real,refSelStrVec> refSelStrPair

Definition at line 107 of file MoleculeQM.C.

typedef std::vector<refSelStr> refSelStrVec

Definition at line 105 of file MoleculeQM.C.

Function Documentation

std::vector<std::string> split	(	const std::string &	text,
		std::string	delimiter
	)

Definition at line 73 of file MoleculeQM.C.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), ReductionMgr::buildSpanTree(), Communicate::Communicate(), NL_msm_configure(), NL_msm_split_name(), partition(), Molecule::prepare_qm(), ComputeMsmSerialMgr::recvCoord(), WorkDistrib::savePatchMap(), and setup_grids().

                                                                       {
    
    std::vector<std::string> tokens;
    std::size_t start = 0, end = 0;
    
    while ((end = text.find(delimiter, start)) != std::string::npos) {
        
        std::string temp = text.substr(start, end - start);
        
        if (! temp.empty()) tokens.push_back(temp);
        
        start = end + delimiter.length();
    }
    
    // Gets last item
    std::string temp = text.substr(start);
    if (! temp.empty()) tokens.push_back(temp);
    
    return tokens;
}