GitHub - tgruene/cellopt: Optimisation of unit cell parameters in SHELXL ins- or res-file from geometric restraints (DFIX and DANG). This is a different implementation, but same concept as in https://github.com/JLuebben/CellOpt

This repository was archived by the owner on Apr 29, 2026. It is now read-only.

Name		Name	Last commit message	Last commit date
Latest commit History 10 Commits
nbproject		nbproject
scripts		scripts
.dep.inc		.dep.inc
CrystalSystems.h		CrystalSystems.h
CrystalSystems_a.cpp		CrystalSystems_a.cpp
CrystalSystems_c.cpp		CrystalSystems_c.cpp
CrystalSystems_h.cpp		CrystalSystems_h.cpp
CrystalSystems_m.cpp		CrystalSystems_m.cpp
CrystalSystems_o.cpp		CrystalSystems_o.cpp
CrystalSystems_t.cpp		CrystalSystems_t.cpp
Eqiv.cpp		Eqiv.cpp
Eqiv.h		Eqiv.h
Makefile		Makefile
Parser.cpp		Parser.cpp
Parser.h		Parser.h
ResParser.cpp		ResParser.cpp
ResParser.h		ResParser.h
Restraint.cpp		Restraint.cpp
Restraint.h		Restraint.h
ShelxState.cpp		ShelxState.cpp
ShelxState.h		ShelxState.h
SymOp.cpp		SymOp.cpp
SymOp.h		SymOp.h
XYZ.cpp		XYZ.cpp
XYZ.h		XYZ.h
Zero.cpp		Zero.cpp
Zero.h		Zero.h
defines.h		defines.h
main.cpp		main.cpp
myExceptions.h		myExceptions.h
myOpt.cpp		myOpt.cpp
myOpt.h		myOpt.h
usage.cpp		usage.cpp
usage.h		usage.h
xAtom.cpp		xAtom.cpp
xAtom.h		xAtom.h

About

Optimisation of unit cell parameters in SHELXL ins- or res-file from geometric restraints (DFIX and DANG). This is a different implementation, but same concept as in https://github.com/JLuebben/CellOpt

crystallography optmisation unit-cell-optimisation