/** Set the x-column format string. First check the maximum digit width
* based on the calculated maximum x_value from maxframes, xstep, and
* xmin. Then check how many digits the precision might add. The minimum
* x-column width is set at 8. The x-column is left-aligned (no leading
* space) by default.
*/
void DataIO::SetupXcolumn() {
// Determine the character width necessary to hold the largest X value
int max_xval = maxFrames_ + (int)xoffset_;
if (xstep_ > 1)
max_xval *= (int)xstep_;
max_xval += (int)xmin_;
xcol_width_ = DigitWidth( max_xval );
// Check if the precision is enough to support the step size
if (xstep_ < 1.0) {
double precision_exponent = fabs( log10( xstep_ ) );
++precision_exponent;
int prec_exp_width = (int)precision_exponent; // Cast to int implicitly rounds down
if (prec_exp_width > xcol_precision_)
xcol_precision_ = prec_exp_width;
}
// If the width for the x column plus the characters needed for precision
// (plus 1 for decimal point) would be greater than 8, increment the
// X column width by (precision+1).
if (xcol_precision_ != 0) {
int precision_width = xcol_width_ + xcol_precision_ + 1;
if ( precision_width > 8) xcol_width_ = precision_width;
}
// Default width for x col is at least 8
if (xcol_width_ < 8) xcol_width_ = 8;
// Set X column data format string, left-aligned (no leading space)
SetDoubleFormatString(x_format_, xcol_width_, xcol_precision_, 0, true);
}
void TextFormat::SetCoordFormat(size_t maxFrames, double min, double step,
int default_width, int default_precision)
{
int col_precision = default_precision;
// Determine maximum coordinate.
double maxCoord = (step * (double)maxFrames) + min;
// Determine character width necessary to hold largest coordinate.
int col_width = DigitWidth( (long int)maxCoord );
// Check if the precision is enough to support the step size.
if (step < 1.0) {
int prec_exp_width = FloatWidth( step );
if (prec_exp_width > col_precision)
col_precision = prec_exp_width;
}
// If the width for the column plus the characters needed for precision
// (plus 1 for decimal point) would be greated than default_width, increment
// the column width by (precision+1).
if (col_precision != 0) {
int precision_width = col_width + col_precision + 1;
if (precision_width > default_width) col_width = precision_width;
}
// Default width for column is at least default_width.
if (col_width < default_width) col_width = default_width;
// Set column data format string, left-aligned (no leading space).
type_ = DOUBLE;
width_ = col_width;
precision_ = col_precision;
align_ = RIGHT;
SetFormatString();
}
/** Create a name based on the given defaultName and # of DataSets,
* i.e. defaultName_XXXXX
*/
std::string DataSetList::GenerateDefaultName(std::string const& defaultName) const {
// Determine # chars needed to hold text version of set number (min 5).
size_t extsize = (size_t) DigitWidth( size() );
if (extsize < 5) extsize = 5;
if (defaultName.empty())
return ( "D" + integerToString(size(), extsize) );
else
return ( defaultName + "_" + integerToString(size(), extsize) );
}
// DataIO_Std::WriteCmatrix()
int DataIO_Std::WriteCmatrix(CpptrajFile& file, DataSetList const& Sets) {
for (DataSetList::const_iterator ds = Sets.begin(); ds != Sets.end(); ++ds)
{
if ( (*ds)->Group() != DataSet::CLUSTERMATRIX) {
mprinterr("Error: Write of cluster matrix and other sets to same file not supported.\n"
"Error: Skipping '%s'\n", (*ds)->legend());
continue;
}
DataSet_Cmatrix const& cm = static_cast<DataSet_Cmatrix const&>( *(*ds) );
int nrows = cm.OriginalNframes();
int col_width = std::max(3, DigitWidth( nrows ) + 1);
int dat_width = std::max(cm.Format().Width(), (int)cm.Meta().Legend().size()) + 1;
WriteNameToBuffer(file, "F1", col_width, true);
WriteNameToBuffer(file, "F2", col_width, false);
WriteNameToBuffer(file, cm.Meta().Legend(), dat_width, false);
if (cm.SieveType() != ClusterSieve::NONE)
file.Printf(" nframes %i", cm.OriginalNframes());
file.Printf("\n");
TextFormat col_fmt(TextFormat::INTEGER, col_width);
TextFormat dat_fmt = cm.Format();
dat_fmt.SetFormatAlign(TextFormat::RIGHT);
dat_fmt.SetFormatWidth( dat_width );
std::string total_fmt = col_fmt.Fmt() + col_fmt.Fmt() + dat_fmt.Fmt() + "\n";
//mprintf("DEBUG: format '%s'\n", total_fmt.c_str());
ClusterSieve::SievedFrames const& frames = cm.FramesToCluster();
int ntotal = (int)frames.size();
for (int idx1 = 0; idx1 != ntotal; idx1++) {
int row = frames[idx1];
for (int idx2 = idx1 + 1; idx2 != ntotal; idx2++) {
int col = frames[idx2];
file.Printf(total_fmt.c_str(), row+1, col+1, cm.GetFdist(col, row));
}
}
}
return 0;
}
