| ATOMIC_SMAC |
Calculate the atomic smac CV |
| COORDINATIONNUMBER |
Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of |
| COORDINATION_MOMENTS |
Calculate moments of the distribution of distances in the first coordination sphere |
| COORDINATION_SHELL_AVERAGE |
Calculate an arbitrary function of all the bond vectors in the first coordination sphere of an atom and take an average |
| COORDINATION_SHELL_FUNCTION |
Calculate an arbitrary function of all the bond vectors in the first coordination sphere of an atom |
| CYLINDRICAL_HARMONIC |
Calculate the cylindrical harmonic function |
| FCCUBIC |
Measure how similar the environment around atoms is to that found in a FCC structure. |
| FCCUBIC_FUNC |
Measure how similar the environment around atoms is to that found in a FCC structure. |
| GSYMFUNC_THREEBODY |
Calculate functions of the coordinates of the coordinates of all pairs of bonds in the first coordination sphere of an atom |
| HEXACTIC_PARAMETER |
Calculate the hexatic order parameter |
| LOCAL_AVERAGE |
Calculate averages over spherical regions centered on atoms |
| LOCAL_CRYSTALINITY |
Calculate the local crystalinity symmetry function |
| LOCAL_Q1 |
Calculate the local degree of order around an atoms by taking the average dot product between the q_1 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere. |
| LOCAL_Q3 |
Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere. |
| LOCAL_Q4 |
Calculate the local degree of order around an atoms by taking the average dot product between the q_4 vector on the central atom and the q_4 vector on the atoms in the first coordination sphere. |
| LOCAL_Q6 |
Calculate the local degree of order around an atoms by taking the average dot product between the q_6 vector on the central atom and the q_6 vector on the atoms in the first coordination sphere. |
| Q1 |
Calculate 1st order Steinhardt parameters |
| Q3 |
Calculate 3rd order Steinhardt parameters. |
| Q4 |
Calculate fourth order Steinhardt parameters. |
| Q6 |
Calculate sixth order Steinhardt parameters. |
| SIMPLECUBIC |
Calculate whether or not the coordination spheres of atoms are arranged as they would be in a simple cubic structure. |
| SMAC |
Calculate the SMAC order parameter for a set of molecules |
| SPHERICAL_HARMONIC |
Calculate the values of all the spherical harmonic funtions for a particular value of l. |
| TETRAHEDRAL |
Calculate the degree to which the environment about ions has a tetrahedral order. |
| TETRA_ANGULAR |
Calculate the angular tetra CV |
| TETRA_RADIAL |
Calculate the radial tetra CV |
