molar 1.3.1

Molar is a rust library for analysis of MD trajectories and molecular modeling
Documentation 
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const NUM_ELEMENTS: usize = 112;

/// Periodic table of elements for translation from atomic number to element name
#[allow(dead_code)]
pub(super) const ELEMENT_NAME: [&'static str; NUM_ELEMENTS] = [ 
    "X",  "H",  "He", "Li", "Be", "B",  "C",  "N",  "O",  "F",  "Ne",
    "Na", "Mg", "Al", "Si", "P" , "S",  "Cl", "Ar", "K",  "Ca", "Sc",
    "Ti", "V",  "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", 
    "As", "Se", "Br", "Kr", "Rb", "Sr", "Y",  "Zr", "Nb", "Mo", "Tc",
    "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I",  "Xe",
    "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb",
    "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W",  "Re", "Os",
    "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr",
    "Ra", "Ac", "Th", "Pa", "U",  "Np", "Pu", "Am", "Cm", "Bk", "Cf",
    "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt",
    "Ds", "Rg"
];

#[allow(dead_code)]
pub(super) const ELEMENT_NAME_UPPER: [&'static str; NUM_ELEMENTS] = [ 
    "X",  "H",  "HE", "LI", "BE", "B",  "C",  "N",  "O",  "F",  "NE",
    "NA", "MG", "AL", "SI", "P" , "S",  "CL", "AR", "K",  "CA", "SC",
    "TI", "V",  "CR", "MN", "FE", "CO", "NI", "CU", "ZN", "GA", "GE", 
    "AS", "SE", "BR", "KR", "RB", "SR", "Y",  "ZR", "NB", "MO", "TC",
    "RU", "RH", "PD", "AG", "CD", "IN", "SN", "SB", "TE", "I",  "XE",
    "CS", "BA", "LA", "CE", "PR", "ND", "PM", "SM", "EU", "GD", "TB",
    "DY", "HO", "ER", "TM", "YB", "LU", "HF", "TA", "W",  "RE", "OS",
    "IR", "PT", "AU", "HG", "TL", "PB", "BI", "PO", "AT", "RN", "FR",
    "RA", "AC", "TH", "PA", "U",  "NP", "PU", "AM", "CM", "BK", "CF",
    "ES", "FM", "MD", "NO", "LR", "RF", "DB", "SG", "BH", "HS", "MT",
    "DS", "RG"
];

/// Translation from atomic number to element mass
#[allow(dead_code)]
pub(super) const ELEMENT_MASS: [f32; NUM_ELEMENTS] = [ 
    /* X  */ 0.00000, 1.00794, 4.00260, 6.941, 9.012182, 10.811,  
    /* C  */ 12.0107, 14.0067, 15.9994, 18.9984032, 20.1797, 
    /* Na */ 22.989770, 24.3050, 26.981538, 28.0855, 30.973761,
    /* S  */ 32.065, 35.453, 39.948, 39.0983, 40.078, 44.955910,
    /* Ti */ 47.867, 50.9415, 51.9961, 54.938049, 55.845, 58.9332,
    /* Ni */ 58.6934, 63.546, 65.409, 69.723, 72.64, 74.92160, 
    /* Se */ 78.96, 79.904, 83.798, 85.4678, 87.62, 88.90585, 
    /* Zr */ 91.224, 92.90638, 95.94, 98.0, 101.07, 102.90550,
    /* Pd */ 106.42, 107.8682, 112.411, 114.818, 118.710, 121.760, 
    /* Te */ 127.60, 126.90447, 131.293, 132.90545, 137.327, 
    /* La */ 138.9055, 140.116, 140.90765, 144.24, 145.0, 150.36,
    /* Eu */ 151.964, 157.25, 158.92534, 162.500, 164.93032, 
    /* Er */ 167.259, 168.93421, 173.04, 174.967, 178.49, 180.9479,
    /* W  */ 183.84, 186.207, 190.23, 192.217, 195.078, 196.96655, 
    /* Hg */ 200.59, 204.3833, 207.2, 208.98038, 209.0, 210.0, 222.0, 
    /* Fr */ 223.0, 226.0, 227.0, 232.0381, 231.03588, 238.02891,
    /* Np */ 237.0, 244.0, 243.0, 247.0, 247.0, 251.0, 252.0, 257.0,
    /* Md */ 258.0, 259.0, 262.0, 261.0, 262.0, 266.0, 264.0, 269.0,
    /* Mt */ 268.0, 271.0, 272.0
];

/// Table of VDW radii (index is atomic number).
/// Van der Waals radii are taken from A. Bondi, 
/// J. Phys. Chem., 68, 441 - 452, 1964, 
/// except the value for H, which is taken from R.S. Rowland & R. Taylor, 
/// J.Phys.Chem., 100, 7384 - 7391, 1996. Radii that are not available in 
/// either of these publications have RvdW = 2.00.
/// The radii for Ions (Na, K, Cl, Ca, Mg, and Cs are based on the CHARMM27 
/// Rmin/2 parameters for (SOD, POT, CLA, CAL, MG, CES) by default.
pub(super) const ELEMENT_VDW: [f32; NUM_ELEMENTS] = [ 
    /* X  */ 1.5, 1.2, 1.4, 1.82, 2.0, 2.0,  
    /* C  */ 1.7, 1.55, 1.52, 1.47, 1.54, 
    /* Na */ 1.36, 1.18, 2.0, 2.1, 1.8,
    /* S  */ 1.8, 2.27, 1.88, 1.76, 1.37, 2.0,
    /* Ti */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Ni */ 1.63, 1.4, 1.39, 1.07, 2.0, 1.85,
    /* Se */ 1.9, 1.85, 2.02, 2.0, 2.0, 2.0, 
    /* Zr */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Pd */ 1.63, 1.72, 1.58, 1.93, 2.17, 2.0, 
    /* Te */ 2.06, 1.98, 2.16, 2.1, 2.0,
    /* La */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Eu */ 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Er */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* W  */ 2.0, 2.0, 2.0, 2.0, 1.72, 1.66,
    /* Hg */ 1.55, 1.96, 2.02, 2.0, 2.0, 2.0, 2.0,
    /* Fr */ 2.0, 2.0, 2.0, 2.0, 2.0, 1.86,
    /* Np */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Md */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
    /* Mt */ 2.0, 2.0, 2.0
];