wojdyr / debyer Goto Github PK

Had installed debyer on ubuntu 22.04.1 and it worked ffine. Updated to 22.04.2, and it does not run anymore. I tried to reinstall, but autoreconf -i reuqires autoupdate. After update, the ./configure works, but make and make install generate various errors such as:

utils.h:28:12: error: invalid ‘static_cast’ from type ‘std::__cxx11::basic_ostringstream’ to type ‘std::ostringstream&’ {aka ‘std::__cxx11::basic_ostringstream&’}
28 | return static_caststd::ostringstream&(std::ostringstream() << k).str();
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
utils.h: In instantiation of ‘std::string S(T) [with T = int; std::string = std::__cxx11::basic_string]’:
dbr_extend.cc:255:47: required from here
utils.h:28:12: error: invalid ‘static_cast’ from type ‘std::__cxx11::basic_ostringstream’ to type ‘std::ostringstream&’ {aka ‘std::__cxx11::basic_ostringstream&’}
make[3]: *** [Makefile:526: dbr_extend.o] Error 1
make[3]: Leaving directory '/home/jerome/Desktop/debyer-master/debyer'
make[2]: *** [Makefile:347: all] Error 2

Alternatively, when I call directly the compiler in debyer folder, I also get errors:
debyer.c:852:20: warning: invalid suffix on literal; C++11 requires a space between literal and string macro [-Wliteral-suffix]
852 | sn = fscanf(f, " # numeric-density "DBR_F, &rdfs.density);

Anyone can help?
Thanks!

In x-ray diffraction mode, using PBC, I obtain negative values for I(2theta). How is this possible ? Actually, the non periodic conditions provides much more reasonable output for a non disordered array, altough the periodic ones are supposed to provide a result closer to the infinite medium one.

Sorry, but I have again an install issue: autoreconf-i generates an error :configure:ac : AC_INIT not found; not an autoconf script?
Alternatively, when I call the compiler in the debye folder, it also fails, but I do not find what the error could be.
Note that I was able to successfully able to install (and use) debyer in May on ubuntu22.04.2. I fail to understand what is the nature of the error.
Thanks a lot!

Some source files cite Debyer version (0.4 at the time of posting). However, without Git tags it is difficult to find the commit corresponding to Debyer 0.4 release, as well as to download the source of this precise version.

The coordinates of an atom in a CFG file are not read properly if the line starts with '.' (i.e., when there is no digit before the decimal point of the x coordinate). This is because the parser considers that lines that don't start either with a '-' or with a digit cannot be valid coordinates (in fileio.cc, line 436).

This works if the condition
(nonblank[0] == '-' || isdigit(nonblank[0]))
is replaced with
(nonblank[0] == '-' || (nonblank[0] == '.' && isdigit(nonblank[1])) || isdigit(nonblank[0]))