wesbarnett / libgmxcpp Goto Github PK

Currently the entire xtc file is read into memory and then can be accesses based on the index groups. Add an option to read in those selected groups alone initially.

Long named index groups cause screen to go blank.

[ 4%] Building CXX object src/CMakeFiles/gmxcpp.dir/Topology.cpp.o
/home/abanerjee/md/regromacsinputfile/libgmxcpp-master/src/Topology.cpp: In member function ‘void Topology::read(std::__cxx11::string)’:
/home/abanerjee/md/regromacsinputfile/libgmxcpp-master/src/Topology.cpp:58:62: error: cannot convert ‘gmx_mtop_t*’ to ‘float ()[3]’ for argument ‘7’ to ‘int read_tpx(const char, t_inputrec*, float ()[3], int, float ()[3], float ()[3], float ()[3], gmx_mtop_t)’
read_tpx(tprfile.c_str(),NULL,NULL,&natoms,NULL,NULL,mtop);
^
src/CMakeFiles/gmxcpp.dir/build.make:254: recipe for target 'src/CMakeFiles/gmxcpp.dir/Topology.cpp.o' failed
make[2]: *** [src/CMakeFiles/gmxcpp.dir/Topology.cpp.o] Error 1
CMakeFiles/Makefile2:103: recipe for target 'src/CMakeFiles/gmxcpp.dir/all' failed
make[1]: *** [src/CMakeFiles/gmxcpp.dir/all] Error 2
Makefile:138: recipe for target 'all' failed
make: *** [all] Error 2

Hello, I'm getting an error compiling the library. I have gromacs 2018.1
...
[ 40%] Building CXX object src/CMakeFiles/gmxcpp.dir/Topology.cpp.o
/home/marcelo/Documents/libgmxcpp-5.0.2/src/Topology.cpp: In member function ‘void Topology::read(std::__cxx11::string)’:
/home/marcelo/Documents/libgmxcpp-5.0.2/src/Topology.cpp:58:51: error: too few arguments to function ‘t_topology gmx_mtop_t_to_t_topology(gmx_mtop_t*, bool)’
t_topology top = gmx_mtop_t_to_t_topology(mtop);
^
In file included from /home/marcelo/Documents/libgmxcpp-5.0.2/include/gmxcpp/Topology.h:38:0,
from /home/marcelo/Documents/libgmxcpp-5.0.2/src/Topology.cpp:31:
/usr/local/gromacs/include/gromacs/topology/mtop_util.h:221:1: note: declared here
gmx_mtop_t_to_t_topology(gmx_mtop_t *mtop, bool freeMTop);
^~~~~~~~~~~~~~~~~~~~~~~~
src/CMakeFiles/gmxcpp.dir/build.make:254: recipe for target 'src/CMakeFiles/gmxcpp.dir/Topology.cpp.o' failed
make[2]: *** [src/CMakeFiles/gmxcpp.dir/Topology.cpp.o] Error 1
CMakeFiles/Makefile2:103: recipe for target 'src/CMakeFiles/gmxcpp.dir/all' failed
make[1]: *** [src/CMakeFiles/gmxcpp.dir/all] Error 2
Makefile:140: recipe for target 'all' failed
make: *** [all] Error 2