chemfiles
package only contains the shared library, chemfiles-static
contains the static library & chemfiles-dev
(Debian & friends) / chemfiles-devel
(CentOS & friends) contains the headers.
Trajectory::set_topology
file1
) with coordinates and another one (file2
) with a topology that you want to modify and then use for reading file1
? The easiest way to do this would be something like // get topology from the first frame of the file
auto topology = Trajectory("file2").read().topology();
// modify topology
topology[12].set("foo", false);
// use the modified topology to read the other file
auto traj = Trajectory("file1");
traj.set_topology(topology);
// read, etc.
auto frame = traj.read();
If the failed assertion comes from chemfiles, that's a bug on our side! What is the selection you are using? It sounds like you are checking a residue property/residue name.
so my hunch is there's some limit somewhere?
The limit should be max size_t
, i.e. 4294967295 for 32-bit systems & 18446744073709551615 on 64-bits
dnf downgrade chemfiles-0.9.3
and potentially the same for chemfiles-devel
.
dnf info chemfiles
Last metadata expiration check: 1 day, 1:07:05 ago on Mon 23 Nov 2020 11:31:44 AM EST.
Available Packages
Name : chemfiles
Version : 0.10.0
Release : 3.1
Architecture : aarch64
Size : 1.1 M
Source : chemfiles-0.10.0-3.1.src.rpm
Repository : home_Luthaf
Summary : Modern library for chemistry file reading and writing
URL : http://chemfiles.com/
License : BSD
Description :
Name : chemfiles
Version : 0.10.0
Release : 3.1
Architecture : src
Size : 4.5 M
Source : None
Repository : home_Luthaf
Summary : Modern library for chemistry file reading and writing
URL : http://chemfiles.com/
License : BSD
Description :
Name : chemfiles
Version : 0.10.0
Release : 3.1
Architecture : x86_64
Size : 1.3 M
Source : chemfiles-0.10.0-3.1.src.rpm
Repository : home_Luthaf
Summary : Modern library for chemistry file reading and writing
URL : http://chemfiles.com/
License : BSD
Description :
Name : chemfiles
Version : 0.9.3
Release : 7.11
Architecture : ppc64le
Size : 1.2 M
Source : chemfiles-0.9.3-7.11.src.rpm
Repository : home_Luthaf
Summary : Modern library for chemistry file reading and writing
URL : http://chemfiles.com/
License : BSD
Description :