PressureProfileReduction Class Reference

Public Member Functions
	PressureProfileReduction (int rtag, int numslabs, int numpartitions, const char *myname, int outputfreq)
	~PressureProfileReduction ()
void	getData (int firsttimestep, int step, const Lattice &lattice, BigReal *total)

Detailed Description

Definition at line 108 of file Controller.C.

Constructor & Destructor Documentation

PressureProfileReduction()

PressureProfileReduction::PressureProfileReduction ( int  rtag, int  numslabs, int  numpartitions, const char *  myname, int  outputfreq  )

inline

Definition at line 120 of file Controller.C.

References average(), ReductionMgr::Object(), and ReductionMgr::willRequire().

  : nslabs(numslabs), freq(outputfreq) {
    name = strdup(myname);
    nelements = 3*nslabs * numpartitions;
    reduction = ReductionMgr::Object()->willRequire(rtag,nelements);

    average = new BigReal[nelements];
    count = 0;
  }

~PressureProfileReduction()

PressureProfileReduction::~PressureProfileReduction ( )

inline

Definition at line 130 of file Controller.C.

References average().

                              {
    delete [] average;
    delete reduction;
    free(name);
  }

Member Function Documentation

getData()

void PressureProfileReduction::getData ( int  firsttimestep, int  step, const Lattice &  lattice, BigReal *  total  )

inline

Definition at line 136 of file Controller.C.

References average(), endi(), iout, RequireReduction::item(), PRESSUREFACTOR, RequireReduction::require(), and Lattice::volume().

Referenced by Controller::printEnergies().

                      {
    reduction->require();

    int i;
    double inv_volume = 1.0 / lattice.volume();
    // accumulate the pressure profile computed for this step into the average.
    int arraysize = 3*nslabs;
    for (i=0; i<nelements; i++) {
      BigReal val = reduction->item(i) * inv_volume;
      average[i] += val;
      total[i % arraysize] += val;
    }
    count++;
    if (!(step % freq)) {
      // convert NAMD internal virial to pressure in units of bar 
      BigReal scalefac = PRESSUREFACTOR * nslabs;
 
      iout << "PPROFILE" << name << ": " << step << " ";
      if (step == firsttimestep) {
        // output pressure profile for this step
        for (i=0; i<nelements; i++) 
          iout << reduction->item(i)*scalefac*inv_volume << " ";
      } else {
        // output pressure profile averaged over the last Freq steps.
        scalefac /= count;
        for (i=0; i<nelements; i++) 
          iout << average[i]*scalefac << " ";
      }
      iout << "\n" << endi; 
      // Clear the average for the next block
      memset(average, 0, nelements*sizeof(BigReal));
      count = 0;
    }
  }

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The documentation for this class was generated from the following file:

• Controller.C