Removal of the Phase Problem by the Atomicity Assumption

With advances of direct space strategies for structure solution from powder X-ray diffraction data [1,2], and in particular the success of the Genetic Algorithm method [3], structural problems in a variety of fields are being tackled using information from powder data.Applications to study the structures of increasingly complex molecules present new challenges.Increasing the number of degrees of freedom leads to a concurrent increase in the size of the search space.Implementing a combination of other figures of merit, such as energy together with R-factor, provides an opportunity for optimization of the search space, leading to enhanced rates of success of structure solution.Systematic testing results show that the method is both general and applicable to a number of different problems without a simultaneous increase in computational time required.