frag_pele/PlopRotTemp_S_2017/PlopRotTemp.py
def check_max_rotatable_bonds(group, tors, tors_ring_num):
    """
        Check if some sidechain has more
        than 2 rotatable bonds to lower
        its resolution
    """

    LIMIT_ROTATABLE_BONDS = 3

    max_rotatable_bonds = []
    for grp in range(max(group) + 1):
        count = 0
        for i in range(len(tors)):
            if ( group[tors[i][0]] == grp or group[tors[i][1]] == grp):
                if (tors_ring_num[i] == 0):
                    count += 1
        if count > LIMIT_ROTATABLE_BONDS:
            max_rotatable_bonds.append(True)
        else:
            max_rotatable_bonds.append(False)
    return max_rotatable_bonds

        Check if some sidechain has more
        than 2 rotatable bonds to lower
        its resolution
    
Check if some sidechain has more
than 2 rotatable bonds to lower
its resolution
Check if some sidechain has more than 2 rotatable bonds to lower its resolution
def check_max_rotatable_bonds(group, tors, tors_ring_num):
    LIMIT_ROTATABLE_BONDS = 3
    max_rotatable_bonds = []
    for grp in range(max(group) + 1):
        count = 0
        for i in range(len(tors)):
            if ( group[tors[i][0]] == grp or group[tors[i][1]] == grp):
                if (tors_ring_num[i] == 0):
                    count += 1
        if count > LIMIT_ROTATABLE_BONDS:
            max_rotatable_bonds.append(True)
        else:
            max_rotatable_bonds.append(False)
    return max_rotatable_bonds
def check_max_rotatable_bonds ( group , tors , tors_ring_num ) : LIMIT_ROTATABLE_BONDS = 3 max_rotatable_bonds = [ ] for grp in range ( max ( group ) + 1 ) : count = 0 for i in range ( len ( tors ) ) : if ( group [ tors [ i ] [ 0 ] ] == grp or group [ tors [ i ] [ 1 ] ] == grp ) : if ( tors_ring_num [ i ] == 0 ) : count += 1 if count > LIMIT_ROTATABLE_BONDS : max_rotatable_bonds . append ( True ) else : max_rotatable_bonds . append ( False ) return max_rotatable_bonds
Check if some sidechain has more
than 2 rotatable bonds to lower
its resolution
Check if some sidechain has more than 2 rotatable bonds to lower its resolution
"""
        Check if some sidechain has more
        than 2 rotatable bonds to lower
        its resolution
    """
group
tors
tors_ring_num