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mc_main.cc
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mc_main.cc
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#include <stdlib.h>
#include <sstream>
#include <iomanip>
#include <math.h>
#include "mc_input.h"
#include "mc_estim.h"
#include "mc_confg.h"
#include "mc_setup.h"
#include "mc_utils.h"
#include "mc_poten.h"
#include "mc_clsmc.h"
#include "mc_randg.h"
//#define FNAMETEST 1
//#define POTTEST 1
double avergCount; // # of calls of get_estim inside a block
double totalCount; // sum avergCount
double _bpot; // kinetic energy, block average
double _pot_total; // kinetic energy, global average
fstream _feng; // save accumulated energy
#ifdef POTTEST
const double rtest = 2.9654;
#endif
void MCGetAverage(void);
void SaveAcceptRatio(long int,long int);
void SaveSumEnergy(double,double);
void SaveBlockAverages(long int);
void SaveEnergy(const char [],double,int);
void InitTotalAverage(void);
int main()
{
double vtest;
MPIsize = 1; // this is for InitRandom()
MPIrank = MPI_MASTER; // this is for InitRandom()
IOReadParams(FINPUT);
RandomInit(MPIrank,MPIsize);
MCConfigInit();
InitPotentials();
#ifdef POTTEST
vtest=SPot1D(rtest);
cout<<rtest<<BLANK<<vtest<<endl;
#endif
MCTotal=0.0;
MCAccep=0.0;
InitMCEstims();
InitTotalAverage();
Fix_Density();
long int blockCount=0;
double sumsCount=0.0;
while (blockCount<NumberOfMCBlocks)
{
blockCount ++;
avergCount = 0.0;
_bpot = 0.0;
long int StepCount = 0; // BEGIN NEW MC PASS
while (StepCount++ < NumberOfMCSteps)
{
MCMove();
if (blockCount>NumberOfEQBlocks) // skip equilibration steps
{
// evaluate averages
if (StepCount % MCSKIP_AVERG == 0) // skip correlated configurations
MCGetAverage();
if (StepCount % MCSKIP_TOTAL == 0)
{
sumsCount += 1.0;
SaveSumEnergy (totalCount,sumsCount);
}
}
if (StepCount % MCSKIP_RATIO == 0)
SaveAcceptRatio(StepCount,blockCount);
}//End Steps
if (blockCount>NumberOfEQBlocks) // skip equilibration steps
SaveBlockAverages(blockCount);
stringstream bc; // convert block # to string
bc.width(IO_BLOCKNUMB_WIDTH);
bc.fill('0');
bc<<blockCount;
string fname1 = FNPrefix + bc.str();
SaveDensities1D (fname1.c_str(),totalCount);
}//End Blocks
}
void MCGetAverage(void)
{
avergCount += 1.0;
totalCount += 1.0;
double spot = SinglePot_Density(); // pot energy and density distributions
_bpot += spot; // block average for pot energy
_pot_total += spot;
}
void SaveAcceptRatio(long int step,long int block)
{
int w = 8;
cout << "BLOCK:" << setw(w) << block << BLANK;
cout << "STEP:" << setw(w) << step << BLANK;
double ratio_molec = MCAccep/MCTotal;
cout<<setw(w)<<MCAtom.type<<BLANK; // atom type
cout<<setw(w)<<ratio_molec<<BLANK; // accept ratio for "molecular" move
cout<<endl;
}
void SaveSumEnergy(double acount,double numb)
{
const char *_proc_=__func__; // SaveSumEnergy()
// cout<<"SUMTEST"<<endl;
_feng << setw(IO_WIDTH_BLOCK) << numb << BLANK;
_feng << setw(IO_WIDTH) << _pot_total/acount << BLANK;
_feng << endl;
}
void SaveBlockAverages(long int blocknumb)
{
const char *_proc_=__func__; // MCSaveBlockAverages()
stringstream bc; // convert block # to string
bc.width(IO_BLOCKNUMB_WIDTH);
bc.fill('0');
bc<<blocknumb;
string fname = MCFileName + bc.str();
SaveEnergy (MCFileName.c_str(),avergCount,blocknumb);
}
void SaveEnergy(const char fname [],double acount,int blocknumb)
{
const char *_proc_=__func__; // SaveEnergy()
fstream fid;
string fenergy;
fenergy = fname;
fenergy += IO_EXT_ENG;
fid.open(fenergy.c_str(),ios::app | ios::out);
io_setout(fid);
if (!fid.is_open())
_io_error(_proc_,IO_ERR_FOPEN,fenergy.c_str());
#ifdef FNAMETEST
cout<<fenergy<<endl;
#endif
fid << setw(IO_WIDTH_BLOCK) << blocknumb << BLANK; // block number
fid << setw(IO_WIDTH) << _bpot/avergCount << BLANK; // potential anerg
fid <<endl;
fid.close();
}
void InitTotalAverage(void) // DUMP
{
const char *_proc_=__func__;
totalCount = 0.0; // need to save in the status file
_pot_total = 0.0;
// open files for output
// ENERGY
string fenergy;
fenergy = MCFileName + IO_SUM;
fenergy += IO_EXT_ENG;
if (FileExist(fenergy.c_str())) // backup the output of previous simulations
IOFileBackUp(fenergy.c_str());
_feng.open(fenergy.c_str(), ios::out);
io_setout(_feng);
if (!_feng.is_open())
_io_error(_proc_,IO_ERR_FOPEN,fenergy.c_str());
#ifdef FNAMETEST
cout<<"_feng: "<<BLANK<<fenergy<<endl;
#endif
}