// Brenner, Table 9
// TODO: Check against Stuart and LAMMPS
Brenner, Table 9
TODO: Check against Stuart and LAMMPS
Brenner Table 9 TODO : Check against Stuart and LAMMPS
fn brenner_CH() -> TricubicGrid {
        let mut input = tricubic::Input::default();
        input.value.assign((0, 2, 5..=9), -0.009_047_787_516_128_8110); // C6H6
        input.value.assign((1, 2, 1..=9), -0.25);  // Equations (23)–(25)
        input.value.assign((1, 3, 1..=9), -0.213); // Equations (23)–(25)
        input.value.assign((1, 1, 1..=9), -0.5);   // Equations (23)–(25)
        // Brenner's paper says that "F is symmetric", and Table 9 explicitly says that
        // "F(i, j, k) = F(j, i, k)", but it still seems open to interpretation whether
        // he merely meant that `F_ij(i,j,k) = F_ji(j,i,k)`, or if he further meant
        // that `F_ij(i,j,k) = F_ij(i,j,k)`. (in turn implying that `F_CH == F_HC`)
        //
        // We will assume he meant the latter, stronger condition, based on the following:
        //
        // * Stuart is more explicit and says `F_ij(i,j,k) = F_ij(j,i,k)`
        // * The LAMMPS implementation does it this way.
        // * All rows in Brenner's table suggestively have `i <= j`.
        // * The table appears to imply that `F_CH(0, 2, 5-9)` was fitted to C6H6, when
        //   the shape of the molecule implies that we should be fitting `F_CH(2, 0, 5-9)`.
        //   (I would call this "killer evidence" were it not for the fact that he also
        //    flipped the columns in the table right above this one ;P)
        let input = input.symmetrize();
        // The values in Brenner (2002) are actually 2 * F.
        let input = input.scale(0.5);
        input.solve().unwrap()
    }
fn brenner_CH ( ) -> TricubicGrid { let mut input = tricubic :: Input :: default ( ) ; input . value . assign ( ( 0 , 2 , 5 ..= 9 ) , - 0.009_047_787_516_128_8110 ) ; // C6H6 input . value . assign ( ( 1 , 2 , 1 ..= 9 ) , - 0.25 ) ; // Equations (23)–(25) input . value . assign ( ( 1 , 3 , 1 ..= 9 ) , - 0.213 ) ; // Equations (23)–(25) input . value . assign ( ( 1 , 1 , 1 ..= 9 ) , - 0.5 ) ; // Equations (23)–(25) // Brenner's paper says that "F is symmetric", and Table 9 explicitly says that // "F(i, j, k) = F(j, i, k)", but it still seems open to interpretation whether // he merely meant that `F_ij(i,j,k) = F_ji(j,i,k)`, or if he further meant // that `F_ij(i,j,k) = F_ij(i,j,k)`. (in turn implying that `F_CH == F_HC`) // // We will assume he meant the latter, stronger condition, based on the following: // // * Stuart is more explicit and says `F_ij(i,j,k) = F_ij(j,i,k)` // * The LAMMPS implementation does it this way. // * All rows in Brenner's table suggestively have `i <= j`. // * The table appears to imply that `F_CH(0, 2, 5-9)` was fitted to C6H6, when //   the shape of the molecule implies that we should be fitting `F_CH(2, 0, 5-9)`. //   (I would call this "killer evidence" were it not for the fact that he also //    flipped the columns in the table right above this one ;P) let input = input . symmetrize ( ) ; // The values in Brenner (2002) are actually 2 * F. let input = input . scale ( 0.5 ) ; input . solve ( ) . unwrap ( ) }
Brenner, Table 9
TODO: Check against Stuart and LAMMPS
Brenner Table 9 TODO : Check against Stuart and LAMMPS