EvalProps.c File Reference

#include <stdio.h>
#include <string.h>
#include "global.h"

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Functions
void	EvalProps ()

Function Documentation

EvalProps()

void EvalProps

(

)

Definition at line 26 of file EvalProps.c.

                 {
 double v;
 int n;
 double atomMassn;
 double KineEnrXSum, KineEnrYSum;
 virSum = 0.0;
 vSumX = 0.0; vSumY = 0.0; vSum = 0.0; vvSum = 0.0;
 KineEnrXSum = 0.0; KineEnrYSum = 0.0;
 
 for (n = 1; n <= nAtom; n++) {
  // Initialize v with a default value to avoid "uninitialized" warning.
  v = 0.0;
  atomMassn = atomMass[n];
  // X direction velocity
  if (strcmp(solver, "Verlet") == 0) {
    v = vx[n];
  } else if (strcmp(solver, "LeapFrog") == 0) {
    v = vx[n] - 0.5 * deltaT * ax[n];
  }
   vSum += v;
   vvSum += Sqr(v);
   KineEnrXSum += 0.5 * atomMassn * Sqr(v);
   vSumX += v; 
   // Y direction velocity
   if (strcmp(solver, "Verlet") == 0) {
   v = vy[n];
   } else if (strcmp(solver, "LeapFrog") == 0) {
   v = vy[n] - 0.5 * deltaT * ay[n];
   }
   vSum += v;
   vSumY += v;
   vvSum += Sqr(v);
   KineEnrYSum += 0.5 * atomMassn * Sqr(v);
  }
 
  kinEnergy = (KineEnrXSum + KineEnrYSum) / nAtom ;
  uSumPairPerAtom = uSumPair / nAtom ;
  BondEnergyPerAtom = TotalBondEnergy / (0.5*nAtom); //Factor of 0.5 since each atom has one half the bond energy
  potEnergy = uSumPairPerAtom +  BondEnergyPerAtom ;
  totEnergy = kinEnergy + potEnergy;
  virSumxx = virSumPairxx  + virSumBondxx ;
  virSumyy = virSumPairyy  + virSumBondyy ;
  virSumxy = virSumPairxy  + virSumBondxy ;
  virSum = virSumPair + virSumBond;
  pressure = density * (vvSum + virSum) / (nAtom * NDIM);
 
}

References atomMass, ax, ay, BondEnergyPerAtom, deltaT, density, kinEnergy, nAtom, NDIM, potEnergy, pressure, solver, Sqr, TotalBondEnergy, totEnergy, uSumPair, uSumPairPerAtom, virSum, virSumBond, virSumBondxx, virSumBondxy, virSumBondyy, virSumPair, virSumPairxx, virSumPairxy, virSumPairyy, virSumxx, virSumxy, virSumyy, vSum, vSumX, vSumY, vvSum, vx, and vy.

Referenced by main().

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