int Cluster_DPeaks::ChoosePointsAutomatically() {
// Right now all density values are discrete. Try to choose outliers at each
// value for which there is density.;
/*
// For each point, calculate average distance (X,Y) to points in next and
// previous density values.
const double dens_cut = 3.0 * 3.0;
const double dist_cut = 1.32 * 1.32;
for (Carray::const_iterator point0 = Points_.begin(); point0 != Points_.end(); ++point0)
{
int Npts = 0;
for (Carray::const_iterator point1 = Points_.begin(); point1 != Points_.end(); ++point1)
{
if (point0 != point1) {
// Only do this for close densities
double dX = (double)(point0->PointsWithinEps() - point1->PointsWithinEps());
double dX2 = dX * dX;
double dY = (point0->Dist() - point1->Dist());
double dY2 = dY * dY;
if (dX2 < dens_cut && dY2 < dist_cut) {
Npts++;
}
}
}
mprintf("%i %i %i\n", point0->PointsWithinEps(), point0->Fnum()+1, Npts);
}
*/
/*
CpptrajFile tempOut;
tempOut.OpenWrite("temp.dat");
int currentDensity = -1;
double distAv = 0.0;
double distSD = 0.0;
double sumWts = 0.0;
int nValues = 0;
Carray::const_iterator lastPoint = Points_.end() + 1;
for (Carray::const_iterator point = Points_.begin(); point != lastPoint; ++point)
{
if (point == Points_.end() || point->PointsWithinEps() != currentDensity) {
if (nValues > 0) {
distAv = distAv / sumWts; //(double)nValues;
distSD = (distSD / sumWts) - (distAv * distAv);
if (distSD > 0.0)
distSD = sqrt(distSD);
else
distSD = 0.0;
//mprintf("Density %i: %i values Avg= %g SD= %g SumWts= %g\n", currentDensity,
// nValues, distAv, distSD, sumWts);
tempOut.Printf("%i %g\n", currentDensity, distAv);
}
if (point == Points_.end()) break;
currentDensity = point->PointsWithinEps();
distAv = 0.0;
distSD = 0.0;
sumWts = 0.0;
nValues = 0;
}
double wt = exp(point->Dist());
double dval = point->Dist() * wt;
sumWts += wt;
distAv += dval;
distSD += (dval * dval);
nValues++;
}
tempOut.CloseFile();
*/
// BEGIN CALCULATING WEIGHTED DISTANCE AVERAGE
CpptrajFile tempOut;
tempOut.OpenWrite("temp.dat");
DataSet_Mesh weightedAverage;
Carray::const_iterator cp = Points_.begin();
// Skip local density of 0.
//while (cp->PointsWithinEps() == 0 && cp != Points_.end()) ++cp;
while (cp != Points_.end())
{
int densityVal = cp->PointsWithinEps();
Carray densityArray;
// Add all points of current density.
while (cp->PointsWithinEps() == densityVal && cp != Points_.end())
densityArray.push_back( *(cp++) );
mprintf("Density value %i has %zu points.\n", densityVal, densityArray.size());
// Sort array by distance
std::sort(densityArray.begin(), densityArray.end(), Cpoint::dist_sort());
// Take the average of the points weighted by their position.
double wtDistAv = 0.0;
double sumWts = 0.0;
//std::vector<double> weights;
//weights.reserve( densityArray.size() );
int maxPt = (int)densityArray.size() - 1;
for (int ip = 0; ip != (int)densityArray.size(); ++ip)
{
double wt = exp( (double)(ip - maxPt) );
//mprintf("\t%10i %10u %10u %10g\n", densityVal, ip, maxPt, wt);
wtDistAv += (densityArray[ip].Dist() * wt);
sumWts += wt;
//weights.push_back( wt );
}
wtDistAv /= sumWts;
// Calculate the weighted sample variance
//double distSD = 0.0;
//for (unsigned int ip = 0; ip != densityArray.size(); ++ip) {
// double diff = densityArray[ip].Dist() - wtDistAv;
// distSD += weights[ip] * (diff * diff);
//}
//distSD /= sumWts;
weightedAverage.AddXY(densityVal, wtDistAv);
//tempOut.Printf("%i %g %g %g\n", densityVal, wtDistAv, sqrt(distSD), sumWts);
tempOut.Printf("%i %g %g\n", densityVal, wtDistAv, sumWts);
/*
// Find the median.
double median, Q1, Q3;
if (densityArray.size() == 1) {
median = densityArray[0].Dist();
Q1 = median;
Q3 = median;
} else {
unsigned int q3_beg;
unsigned int med_idx = densityArray.size() / 2; // Always 0 <= Q1 < med_idx
if ((densityArray.size() % 2) == 0) {
median = (densityArray[med_idx].Dist() + densityArray[med_idx-1].Dist()) / 2.0;
q3_beg = med_idx;
} else {
median = densityArray[med_idx].Dist();
q3_beg = med_idx + 1;
}
if (densityArray.size() == 2) {
Q1 = densityArray[0].Dist();
Q3 = densityArray[1].Dist();
} else {
// Find lower quartile
unsigned int q1_idx = med_idx / 2;
if ((med_idx % 2) == 0)
Q1 = (densityArray[q1_idx].Dist() + densityArray[q1_idx-1].Dist()) / 2.0;
else
Q1 = densityArray[q1_idx].Dist();
// Find upper quartile
unsigned int q3_size = densityArray.size() - q3_beg;
unsigned int q3_idx = (q3_size / 2) + q3_beg;
if ((q3_size %2) == 0)
Q3 = (densityArray[q3_idx].Dist() + densityArray[q3_idx-1].Dist()) / 2.0;
else
Q3 = densityArray[q3_idx].Dist();
}
}
mprintf("\tMedian dist value is %g. Q1= %g Q3= %g\n", median, Q1, Q3);
*/
}
tempOut.CloseFile();
// END CALCULATING WEIGHTED DISTANCE AVERAGE
/*
// TEST
tempOut.OpenWrite("temp2.dat");
std::vector<double> Hist( Points_.back().PointsWithinEps()+1, 0.0 );
int gWidth = 3;
double cval = 3.0;
double two_c_squared = 2.0 * cval * cval;
mprintf("DBG: cval= %g, Gaussian denominator is %g\n", cval, two_c_squared);
for (int wtIdx = 0; wtIdx != (int)weightedAverage.Size(); wtIdx++)
{
int bval = weightedAverage.X(wtIdx);
for (int xval = std::max(bval - gWidth, 0);
xval != std::min(bval + gWidth + 1, (int)Hist.size()); xval++)
{
// a: height (weighted average)
// b: center (density value)
// c: width
// x: density value in histogram
//int xval = weightedAverage.X(idx);
//double bval = weightedAverage.X(wtIdx);
//double bval = (double)wtIdx;
double diff = (double)(xval - bval);
//Hist[xval] += (weightedAverage.Y(wtIdx) * exp( -( (diff * diff) / two_c_squared ) ));
Hist[xval] = std::max(Hist[xval],
weightedAverage.Y(wtIdx) * exp( -( (diff * diff) / two_c_squared ) ));
}
}
for (unsigned int idx = 0; idx != Hist.size(); idx++)
tempOut.Printf("%u %g\n", idx, Hist[idx]);
tempOut.CloseFile();
// END TEST
*/
/*
// TEST
// Construct best-fit line segments
tempOut.OpenWrite("temp2.dat");
double slope, intercept, correl;
int segment_length = 3;
DataSet_Mesh Segment;
Segment.Allocate1D( segment_length );
for (int wtIdx = 0; wtIdx != (int)weightedAverage.Size(); wtIdx++)
{
Segment.Clear();
for (int idx = std::max(wtIdx - 1, 0); // TODO: use segment_length
idx != std::min(wtIdx + 2, (int)weightedAverage.Size()); idx++)
Segment.AddXY(weightedAverage.X(idx), weightedAverage.Y(idx));
Segment.LinearRegression(slope, intercept, correl, true);
for (int idx = std::max(wtIdx - 1, 0); // TODO: use segment_length
idx != std::min(wtIdx + 2, (int)weightedAverage.Size()); idx++)
{
double x = weightedAverage.X(idx);
double y = slope * x + intercept;
tempOut.Printf("%g %g %i\n", x, y, weightedAverage.X(wtIdx));
}
}
tempOut.CloseFile();
// END TEST
*/
// BEGIN WEIGHTED RUNNING AVG/SD OF DISTANCES
// For each point, determine if it is greater than the average of the
// weighted average distances of the previous, current, and next densities.
int width = 2;
int currentDensity = 0;
int wtIdx = 0;
double currentAvg = 0.0;
double deltaSD = 0.0;
double deltaAv = 0.0;
int Ndelta = 0;
CpptrajFile raOut;
if (!rafile_.empty()) raOut.OpenWrite(rafile_);
CpptrajFile raDelta;
if (!radelta_.empty()) raDelta.OpenWrite(radelta_);
std::vector<unsigned int> candidateIdxs;
std::vector<double> candidateDeltas;
cp = Points_.begin();
// Skip over points with zero density
while (cp != Points_.end() && cp->PointsWithinEps() == 0) ++cp;
while (weightedAverage.X(wtIdx) != cp->PointsWithinEps() && wtIdx < (int)Points_.size())
++wtIdx;
for (Carray::const_iterator point = cp; point != Points_.end(); ++point)
{
if (point->PointsWithinEps() != currentDensity) {
//currentAvg = weightedAverage.Y(wtIdx);
// New density value. Determine average.
currentAvg = 0.0;
// unsigned int Npt = 0;
double currentWt = 0.0;
for (int idx = std::max(wtIdx - width, 0);
idx != std::min(wtIdx + width + 1, (int)weightedAverage.Size()); idx++)
{
//currentAvg += weightedAverage.Y(idx);
//Npt++;
double wt = weightedAverage.Y(idx);
currentAvg += (weightedAverage.Y(idx) * wt);
currentWt += wt;
}
//currentAvg /= (double)Npt;
currentAvg /= currentWt;
//smoothAv += currentAvg;
//smoothSD += (currentAvg * currentAvg);
//Nsmooth++;
currentDensity = point->PointsWithinEps();
if (raOut.IsOpen())
raOut.Printf("%i %g %g\n", currentDensity, currentAvg, weightedAverage.Y(wtIdx));
wtIdx++;
}
double delta = (point->Dist() - currentAvg);
if (delta > 0.0) {
//delta *= log((double)currentDensity);
if (raDelta.IsOpen())
raDelta.Printf("%8i %8.3f %8i %8.3f %8.3f\n",
currentDensity, delta, point->Fnum()+1, point->Dist(), currentAvg);
candidateIdxs.push_back( point - Points_.begin() );
candidateDeltas.push_back( delta );
deltaAv += delta;
deltaSD += (delta * delta);
Ndelta++;
}
}
raOut.CloseFile();
deltaAv /= (double)Ndelta;
deltaSD = (deltaSD / (double)Ndelta) - (deltaAv * deltaAv);
if (deltaSD > 0.0)
deltaSD = sqrt(deltaSD);
else
deltaSD = 0.0;
if (raDelta.IsOpen())
raDelta.Printf("#DeltaAvg= %g DeltaSD= %g\n", deltaAv, deltaSD);
raDelta.CloseFile();
int cnum = 0;
for (unsigned int i = 0; i != candidateIdxs.size(); i++) {
if (candidateDeltas[i] > (deltaSD)) {
Points_[candidateIdxs[i]].SetCluster( cnum++ );
mprintf("\tPoint %u (frame %i, density %i) selected as candidate for cluster %i\n",
candidateIdxs[i], Points_[candidateIdxs[i]].Fnum()+1,
Points_[candidateIdxs[i]].PointsWithinEps(), cnum-1);
}
}
// END WEIGHTED AVG/SD OF DISTANCES
/*
// Currently doing this by calculating the running average of density vs
// distance, then choosing points with distance > twice the SD of the
// running average.
// NOTE: Store in a mesh data set for now in case we want to spline etc later.
if (avg_factor_ < 1) avg_factor_ = 10;
unsigned int window_size = Points_.size() / (unsigned int)avg_factor_;
mprintf("\tRunning avg window size is %u\n", window_size);
// FIXME: Handle case where window_size < frames
DataSet_Mesh runavg;
unsigned int ra_size = Points_.size() - window_size + 1;
runavg.Allocate1D( ra_size );
double dwindow = (double)window_size;
double sumx = 0.0;
double sumy = 0.0;
for (unsigned int i = 0; i < window_size; i++) {
sumx += (double)Points_[i].PointsWithinEps();
sumy += Points_[i].Dist();
}
runavg.AddXY( sumx / dwindow, sumy / dwindow );
for (unsigned int i = 1; i < ra_size; i++) {
unsigned int nextwin = i + window_size - 1;
unsigned int prevwin = i - 1;
sumx = (double)Points_[nextwin].PointsWithinEps() -
(double)Points_[prevwin].PointsWithinEps() + sumx;
sumy = Points_[nextwin].Dist() -
Points_[prevwin].Dist() + sumy;
runavg.AddXY( sumx / dwindow, sumy / dwindow );
}
// Write running average
if (!rafile_.empty()) {
CpptrajFile raOut;
if (raOut.OpenWrite(rafile_))
mprinterr("Error: Could not open running avg file '%s' for write.\n", rafile_.c_str());
else {
for (unsigned int i = 0; i != runavg.Size(); i++)
raOut.Printf("%g %g\n", runavg.X(i), runavg.Y(i));
raOut.CloseFile();
}
}
double ra_sd;
double ra_avg = runavg.Avg( ra_sd );
// Double stdev to use as cutoff for findning anomalously high peaks.
ra_sd *= 2.0;
mprintf("\tAvg of running avg set is %g, SD*2.0 (delta cutoff) is %g\n", ra_avg, ra_sd);
// For each point in density vs distance plot, determine which running
// average point is closest. If the difference between the point and the
// running average point is > 2.0 the SD of the running average data,
// consider it a 'peak'.
CpptrajFile raDelta;
if (!radelta_.empty())
raDelta.OpenWrite("radelta.dat");
if (raDelta.IsOpen())
raDelta.Printf("%-10s %10s %10s\n", "#Frame", "RnAvgPos", "Delta");
unsigned int ra_position = 0; // Position in the runavg DataSet
unsigned int ra_end = runavg.Size() - 1;
int cnum = 0;
for (Carray::iterator point = Points_.begin();
point != Points_.end(); ++point)
{
if (ra_position != ra_end) {
// Is the next running avgd point closer to this point?
while (ra_position != ra_end) {
double dens = (double)point->PointsWithinEps();
double diff0 = fabs( dens - runavg.X(ra_position ) );
double diff1 = fabs( dens - runavg.X(ra_position+1) );
if (diff1 < diff0)
++ra_position; // Next running avg position is closer for this point.
else
break; // This position is closer.
}
}
double delta = point->Dist() - runavg.Y(ra_position);
if (raDelta.IsOpen())
raDelta.Printf("%-10i %10u %10g", point->Fnum()+1, ra_position, delta);
if (delta > ra_sd) {
if (raDelta.IsOpen())
raDelta.Printf(" POTENTIAL CLUSTER %i", cnum);
point->SetCluster(cnum++);
}
if (raDelta.IsOpen()) raDelta.Printf("\n");
}
raDelta.CloseFile();
*/
return cnum;
}
/** Given the structure of a molecule and its normal mode vibrational
* frequencies this routine uses standard statistical mechanical
* formulas for an ideal gas (in the canonical ensemble, see,
* for example, d. a. mcquarrie, "statistical thermodynamics",
* harper & row, new york, 1973, chapters 5, 6, and 8) to compute
* the entropy, heat capacity, and internal energy.
* The si system of units is used internally. Conversion to units
* more familiar to most chemists is made for output.
*
* \param outfile output file, should already be open.
* \param natoms Number of atoms
* \param nvecs Number of eigenvectors (already converted to frequencies)
* \param crd coordinates in Angstroms
* \param amass atomic weights, in amu.
* \param freq vibrational frequencies, in cm**-1 and in ascending order
* \param temp temperature
* \param patm pressure, in atmospheres
*/
void thermo( CpptrajFile& outfile, int natoms, int nvecs, int ilevel,
const double* crd, const double* amass, const double* freq,
double temp, double patm)
{
// pmom principal moments of inertia, in amu-bohr**2 and in ascending order.
double pmom[3], rtemp, rtemp1, rtemp2, rtemp3;
// ----- Constants -------------------
const double thresh = 900.0; // vibrational frequency threshold
const double tokg = 1.660531e-27; // kilograms per amu.
const double boltz = 1.380622e-23; // boltzman constant, in joules per kelvin.
const double planck = 6.626196e-34; // planck constant, in joule-seconds.
const double avog = 6.022169e+23; // avogadro constant, in mol**(-1).
const double jpcal = 4.18674e+00; // joules per calorie.
const double tomet = 1.0e-10; // metres per Angstrom.
const double hartre = 4.35981e-18; // joules per hartree.
const double pstd = 1.01325e+05; // Standard pressure in pascals
// -----------------------------------
// compute the gas constant, pi, pi**2, and e.
// compute the conversion factors cal per joule and kcal per joule.
const double gas = avog * boltz;
// pi = four * datan(one)
const double pipi = PI * PI;
const double e = exp(1.0);
const double tocal = 1.0 / jpcal;
const double tokcal = tocal / 1000.0;
if (!outfile.IsOpen()) {
mprinterr("Internal Error: thermo: output file is not open.\n");
return;
}
// print the temperature and pressure.
outfile.Printf("\n *******************\n");
outfile.Printf( " - Thermochemistry -\n");
outfile.Printf( " *******************\n\n");
outfile.Printf("\n temperature %9.3f kelvin\n pressure %9.5f atm\n",temp,patm);
double pressure = pstd * patm;
double rt = gas * temp;
// compute and print the molecular mass in amu, then convert to
// kilograms.
double weight = 0.0;
for (int iat = 0; iat < natoms; ++iat)
weight += amass[iat];
outfile.Printf(" molecular mass (principal isotopes) %11.5f amu\n", weight);
weight *= tokg;
//trap non-unit multiplicities.
//if (multip != 1) {
// outfile.Printf("\n Warning-- assumptions made about the electronic partition function\n");
// outfile.Printf( " are not valid for multiplets!\n\n");
//}
// compute contributions due to translation:
// etran-- internal energy
// ctran-- constant v heat capacity
// stran-- entropy
double dum1 = boltz * temp;
double dum2 = pow(TWOPI, 1.5);
double arg = pow(dum1, 1.5) / planck;
arg = (arg / pressure) * (dum1 / planck);
arg = arg * dum2 * (weight / planck);
arg = arg * sqrt(weight) * exp(2.5);
double stran = gas * log(arg);
double etran = 1.5 * rt;
double ctran = 1.5 * gas;
// Compute contributions due to electronic motion:
// It is assumed that the first electronic excitation energy
// is much greater than kt and that the ground state has a
// degeneracy of one. Under these conditions the electronic
// partition function can be considered to be unity. The
// ground electronic state is taken to be the zero of
// electronic energy.
// for monatomics print and return.
if (natoms <= 1){
outfile.Printf("\n internal energy: %10.3f joule/mol %10.3f kcal/mol\n",
etran, etran * tokcal);
outfile.Printf( " entropy: %10.3f joule/k-mol %10.3f cal/k-mol\n",
stran, stran * tocal);
outfile.Printf( " heat capacity cv: %10.3f joule/k-mol %10.3f cal/k-mol\n",
ctran, ctran * tocal);
return;
}
// Allocate workspace memory
// vtemp vibrational temperatures, in kelvin.
// evibn contribution to e from the vibration n.
// cvibn contribution to cv from the vibration n.
// svibn contribution to s from the vibration n.
double* WorkSpace = new double[ 4 * nvecs ];
double* vtemp = WorkSpace;
double* evibn = WorkSpace + nvecs;
double* cvibn = WorkSpace + nvecs*2;
double* svibn = WorkSpace + nvecs*3;
// compute contributions due to rotation.
// Compute the principal moments of inertia, get the rotational
// symmetry number, see if the molecule is linear, and compute
// the rotational temperatures. Note the imbedded conversion
// of the moments to SI units.
MomentOfInertia( natoms, crd, amass, pmom );
outfile.Printf("\n principal moments of inertia (nuclei only) in amu-A**2:\n");
outfile.Printf( " %12.2f%12.2f%12.2f\n", pmom[0], pmom[1], pmom[2]);
bool linear = false;
// Symmetry number: only for linear molecules. for others symmetry number is unity
double sn = 1.0;
if (natoms <= 2) {
linear = true;
if (amass[0] == amass[1]) sn = 2.0;
}
outfile.Printf("\n rotational symmetry number %3.0f\n", sn);
double con = planck / (boltz*8.0*pipi);
con = (con / tokg) * (planck / (tomet*tomet));
if (linear) {
rtemp = con / pmom[2];
if (rtemp < 0.2) {
outfile.Printf("\n Warning-- assumption of classical behavior for rotation\n");
outfile.Printf( " may cause significant error\n");
}
outfile.Printf("\n rotational temperature (kelvin) %12.5f\n", rtemp);
} else {
rtemp1 = con / pmom[0];
rtemp2 = con / pmom[1];
rtemp3 = con / pmom[2];
if (rtemp1 < 0.2) {
outfile.Printf("\n Warning-- assumption of classical behavior for rotation\n");
outfile.Printf( " may cause significant error\n");
}
outfile.Printf("\n rotational temperatures (kelvin) %12.5f%12.5f%12.5f\n",
rtemp1, rtemp2, rtemp3);
}
// erot-- rotational contribution to internal energy.
// crot-- rotational contribution to cv.
// srot-- rotational contribution to entropy.
double erot, crot, srot;
if (linear) {
erot = rt;
crot = gas;
arg = (temp/rtemp) * (e/sn);
srot = gas * log(arg);
} else {
erot = 1.5 * rt;
crot = 1.5 * gas;
arg = sqrt(PI*e*e*e) / sn;
double dum = (temp/rtemp1) * (temp/rtemp2) * (temp/rtemp3);
arg = arg * sqrt(dum);
srot = gas * log(arg);
}
// compute contributions due to vibration.
// compute vibrational temperatures and zero point vibrational
// energy. only real frequencies are included in the analysis.
// ndof = 3*natoms - 6 - nimag
// if (nimag .ne. 0) write(iout,1210) nimag
// if (linear) ndof = ndof + 1
int ndof = nvecs;
// (---iff is the first frequency to include in thermo:)
int iff;
if (ilevel != 0)
iff = 0;
else if (linear)
iff = 5;
else
iff = 6;
con = planck / boltz;
double ezpe = 0.0;
for (int i = 0; i < ndof; ++i) {
vtemp[i] = freq[i+iff] * con * 3.0e10;
ezpe += freq[i+iff] * 3.0e10;
}
ezpe = 0.5 * planck * ezpe;
outfile.Printf("\n zero point vibrational energy %12.1f (joules/mol) \n",ezpe * avog);
outfile.Printf( " %12.5f (kcal/mol)\n",ezpe * tokcal * avog);
outfile.Printf( " %12.7f (hartree/particle)\n", ezpe / hartre);
// compute the number of vibrations for which more than 5% of an
// assembly of molecules would exist in vibrational excited states.
// special printing for these modes is done to allow the user to
// easily take internal rotations into account. the criterion
// corresponds roughly to a low frequency of 1.9(10**13) hz, or
// 625 cm**(-1), or a vibrational temperature of 900 k.
int lofreq = 0;
for (int i = 0; i < ndof; ++i)
if (vtemp[i] < thresh)
++lofreq;
if (lofreq != 0) {
outfile.Printf("\n Warning-- %3i vibrations have low frequencies and may represent hindered \n",
lofreq);
outfile.Printf( " internal rotations. The contributions printed below assume that these \n");
outfile.Printf( " really are vibrations.\n");
}
// compute:
// evib-- the vibrational component of the internal energy.
// cvib-- the vibrational component of the heat capacity.
// svib-- the vibrational component of the entropy.
double evib = 0.0;
double cvib = 0.0;
double svib = 0.0;
double scont;
for (int i = 0; i < ndof; ++i) {
// compute some common factors.
double tovt = vtemp[i] / temp;
double etovt = exp(tovt);
double em1 = etovt - 1.0;
// compute contributions due to the i'th vibration.
double econt = tovt * (0.5 + 1.0/em1);
double ccont = etovt * pow(tovt/em1,2.0);
double argd = 1.0 - 1.0/etovt;
if (argd > 1.0e-7)
scont = tovt/em1 - log(argd);
else {
scont = 0.0;
outfile.Printf(" warning: setting vibrational entropy to zero for mode %i with vtemp = %f\n",
i+1, vtemp[i]);
}
// if (lofreq .ge. i) then
evibn[i] = econt * rt;
cvibn[i] = ccont * gas;
svibn[i] = scont * gas;
// end if
evib += econt;
cvib += ccont;
svib += scont;
}
evib *= rt;
cvib *= gas;
svib *= gas;
// the units are now:
// e-- joules/mol
// c-- joules/mol-kelvin
// s-- joules/mol-kelvin
double etot = etran + erot + evib;
double ctot = ctran + crot + cvib;
double stot = stran + srot + svib;
// print the sum of the hartree-fock energy and the thermal energy.
// call tread(501,gen,47,1,47,1,0)
// esum = gen(32) + etot/avog/hartre
// write(iout,1230) esum
// convert to the following and print
// e-- kcal/mol
// c-- cal/mol-kelvin
// s-- cal/mol-kelvin
etran = etran * tokcal;
ctran = ctran * tocal;
stran = stran * tocal;
erot = erot * tokcal;
crot = crot * tocal;
srot = srot * tocal;
evib = evib * tokcal;
cvib = cvib * tocal;
svib = svib * tocal;
etot = etran + erot + evib;
ctot = ctran + crot + cvib;
stot = stran + srot + svib;
for (int i = 0; i < ndof; ++i) {
evibn[i] *= tokcal;
cvibn[i] *= tocal;
svibn[i] *= tocal;
}
outfile.Printf("\n\n freq. E Cv S\n");
outfile.Printf( " cm**-1 kcal/mol cal/mol-kelvin cal/mol-kelvin\n");
outfile.Printf( "--------------------------------------------------------------------------------\n");
outfile.Printf( " Total %11.3f %11.3f %11.3f\n",etot,ctot,stot);
outfile.Printf( " translational %11.3f %11.3f %11.3f\n",etran,ctran,stran);
outfile.Printf( " rotational %11.3f %11.3f %11.3f\n",erot,crot,srot);
outfile.Printf( " vibrational %11.3f %11.3f %11.3f\n",evib,cvib,svib);
for (int i = 0; i < iff; ++i)
outfile.Printf(" %5i%10.3f\n", i+1, freq[i]);
for (int i = 0; i < ndof; ++i) {
outfile.Printf(" %5i%10.3f %11.3f %11.3f %11.3f\n",i+iff+1,
freq[i+iff], evibn[i], cvibn[i], svibn[i]);
}
delete[] WorkSpace;
}