diff --git a/src/isdb/SAXS.cpp b/src/isdb/SAXS.cpp index 13dd7c9480edb01beebaffbd6799f629bb60971a..dc7ac6b66d51a8d6352788e2f25879da9f6e3653 100644 --- a/src/isdb/SAXS.cpp +++ b/src/isdb/SAXS.cpp @@ -60,14 +60,14 @@ Calculates SAXS scattered intensity using either the Debye equation or the harmo Intensities are calculated for a set of scattering lenght set using QVALUES numbered keywords, QVALUE cannot be 0. Structure factors can be either assigned using a polynomial expansion to any order using the PARAMETERS keywords; -automatically assigned to atoms using the ATOMISTIC flag reading a PDB file, a correction for the water density is +automatically assigned to atoms using the ATOMISTIC flag reading a PDB file, a correction for the water density is automatically added, with water density that by default is 0.334 but that can be set otherwise using WATERDENS; automatically assigned to Martini pseudoatoms using the MARTINI flag. The calculated intensities can be scaled using the SCALEINT keywords. This is applied by rescaling the structure factors. Experimental reference intensities can be added using the ADDEXP and EXPINT flag and keywords. By default SAXS is calculated using Debye on CPU, by adding the GPU flag it is possible to solve the equation on a GPU if the arrayfire libraries are installed and correctly linked (). Alternatively we an implementation based on Bessel functions, -BESSEL flag. This is very fast for small q values because a short expasion is enough. +BESSEL flag. This is very fast for small q values because a short expasion is enough. An automatic choice is made for which q bessel are used and for which the calculation is done by Debye. If one wants to force all q values to be calculated using Bessel function this can be done using FORCE_BESSEL. Irrespectively of the method employed, \ref METAINFERENCE can be activated using DOSCORE and the other relevant keywords.