diff --git a/src/diffpy/srreal/PDFCalculator.cpp b/src/diffpy/srreal/PDFCalculator.cpp index 47c7189..daeced5 100644 --- a/src/diffpy/srreal/PDFCalculator.cpp +++ b/src/diffpy/srreal/PDFCalculator.cpp @@ -16,6 +16,7 @@ * *****************************************************************************/ +#include #include #include #include @@ -158,6 +159,7 @@ QuantityType PDFCalculator::getExtendedPDF() const !(1 < pdfutils_qminSteps(this)); if (skipfft) { + cout << "WARNING: skip FFT because qmax > pi / rstep."; QuantityType rdfpr = this->getExtendedRDFperR(); QuantityType rdfprb = this->applyBaseline(rgrid_ext, rdfpr); QuantityType pdf = this->applyEnvelopes(rgrid_ext, rdfprb);