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License: GNU General Public License v3.0
Superposition-based Protein Embedded CA SC score
License: GNU General Public License v3.0
I followed the instructions from the Readme file and ran the following command:
g++ -o SPECS SPECS.cpp
However, I am getting the following error,
SPECS.cpp: In function βlong double u3b(long double*, long double ()[3000], long double ()[3000], int, int, long double, long double ()[4], long double, int)β:
SPECS.cpp:1932:1: warning: control reaches end of non-void function [-Wreturn-type]
1932 | }
| ^
What could be the reason for this? I am trying to use it on a 64 bit Ubuntu machine.
It gives segmentation fault, I went through the code it fails on loading pdbs, specifically while reading the line.
Could you verify it?
I used gcc 9.3.
I'm incorporating the SPECS analysis code into a open-source pipeline to evaluate folded protein structures obtained from molecular dynamics simulations. I'm using the AmberTools20 tleap and sander packages, which specifies various residue names for histidine associated with its various protonation states. SPECS doesn't like the resnames HIE and HIP. Can these be added to the list of protein residues?
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