created source/wca.h, source/hs_wca.h, pele/potentials/_wca_cpp.pyx. Testins is required yet
fixes to hs_wca potential to be in accordance to D Asenjo defition, must check definition of sigma_ij
fixed hs+wca potential, not compiling yet, requires change in simple pairwise potential class
implemented PairwisePotential which unlike SimplePairwisePotential passes the indices of the particles for which the interaction energy is being computed, this allows one to calculate the pairwise potential of polidisperse particles that depens on their relative sizes. Also implemented HS_WCA class for the HS+WCA potential and its cython wrapper
some changes to tests and _hs_wca to find bugs
created source/wca.h, source/hs_wca.h, pele/potentials/_wca_cpp.pyx. Testins is required yet
fixed hs+wca potential, not compiling yet, requires change in simple pairwise potential class
implemented PairwisePotential which unlike SimplePairwisePotential passes the indices of the particles for which the interaction energy is being computed, this allows one to calculate the pairwise potential of polidisperse particles that depens on their relative sizes. Also implemented HS_WCA class for the HS+WCA potential and its cython wrapper
some changes to tests and _hs_wca to find bugs
bug fix in gradient of hs_wca potential
te
sorting merge
some changes
added test for hs_wca potential
started implementation of the fire algorithm in cpp
implementing integrator and fire classes, work in progress
created base_integrator class and velocity verlet class inherited from the former
replaced vectors with pele::arrays in base_integrator and velocity_verlet, also added constructor to pele::array to initialise arrays to some value
bug fixes to baseintegrator
added array dot prod, L2 norm, sum and difference function, also addeded the option of passing a force array to the integrator as an optional argument