tinkerio.py

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""" @package forcebalance.tinkerio TINKER input/output.

This serves as a good template for writing future force matching I/O
modules for other programs because it's so simple.

@author Lee-Ping Wang
@date 01/2012
"""
from __future__ import division
from __future__ import print_function

from builtins import str
from builtins import zip
from builtins import range
import os, shutil
from re import match, sub
from forcebalance.nifty import *
from forcebalance.nifty import _exec
import time
import numpy as np
import networkx as nx
from copy import deepcopy
from forcebalance import BaseReader
from subprocess import Popen, PIPE
from forcebalance.engine import Engine
from forcebalance.abinitio import AbInitio
from forcebalance.vibration import Vibration
from forcebalance.moments import Moments
from forcebalance.liquid import Liquid
from forcebalance.molecule import Molecule, BuildLatticeFromLengthsAngles
from forcebalance.binding import BindingEnergy
from forcebalance.interaction import Interaction
from forcebalance.finite_difference import in_fd
from collections import OrderedDict

# All TINKER force field parameter types, which should eventually go into pdict
# at some point (for full compatibility).
allp = ['atom', 'vdw', 'vdw14', 'vdwpr', 'hbond', 'bond', 'bond5', 'bond4',
        'bond3', 'electneg', 'angle', 'angle5', 'angle4', 'angle3', 'anglef',
        'strbnd', 'ureybrad', 'angang', 'opbend', 'opdist', 'improper', 'imptors',
        'torsion', 'torsion5', 'torsion4', 'pitors', 'strtors', 'tortors', 'charge',
        'dipole', 'dipole5', 'dipole4', 'dipole3', 'multipole', 'polarize', 'piatom',
        'pibond', 'pibond5', 'pibond4', 'metal', 'biotype', 'mmffvdw', 'mmffbond',
        'mmffbonder', 'mmffangle', 'mmffstrbnd', 'mmffopbend', 'mmfftorsion', 'mmffbci',
        'mmffpbci', 'mmffequiv', 'mmffdefstbn', 'mmffcovrad', 'mmffprop', 'mmffarom']

# All possible output from analyze's energy component breakdown.
eckeys = ['Angle-Angle', 'Angle Bending', 'Atomic Multipoles', 'Bond Stretching', 'Charge-Charge', 
          'Charge-Dipole', 'Dipole-Dipole', 'Extra Energy Terms', 'Geometric Restraints', 'Implicit Solvation', 
          'Improper Dihedral', 'Improper Torsion', 'Metal Ligand Field', 'Out-of-Plane Bend', 'Out-of-Plane Distance', 
          'Pi-Orbital Torsion', 'Polarization', 'Reaction Field', 'Stretch-Bend', 'Stretch-Torsion', 
          'Torsional Angle', 'Torsion-Torsion', 'Urey-Bradley', 'Van der Waals']

from forcebalance.output import getLogger
logger = getLogger(__name__)

pdict = {'VDW'          : {'Atom':[1], 2:'S',3:'T',4:'D'}, # Van der Waals distance, well depth, distance from bonded neighbor?
         'BOND'         : {'Atom':[1,2], 3:'K',4:'B'},     # Bond force constant and equilibrium distance (Angstrom)
         'ANGLE'        : {'Atom':[1,2,3], 4:'K',5:'B'},   # Angle force constant and equilibrium angle
         'STRBND'       : {'Atom':[1,2,3], 4:'K1',5:'K2'}, # Two stretch-bend force constants (usually same)
         'OPBEND'       : {'Atom':[1,2,3,4], 5:'K'},       # Out-of-plane bending force constant
         'UREYBRAD'     : {'Atom':[1,2,3], 4:'K',5:'B'},   # Urey-Bradley force constant and equilibrium distance (Angstrom)
         'TORSION'      : ({'Atom':[1,2,3,4], 5:'1K', 6:'1B', 
                            8:'2K', 9:'2B', 11:'3K', 12:'3B'}), # Torsional force constants and equilibrium phi-angles
         'PITORS'       : {'Atom':[1,2], 3:'K'},           # Pi-torsion force constants (usually 6.85 ..)
         'CHARGE'       : {'Atom':[1], 2:''},              # Atomic partial charge (OPLS style)
         # Note torsion-torsion (CMAP) not implemented at this time.
         'MCHARGE'      : {'Atom':[1,2,3], 4:''},          # Atomic charge
         'DIPOLE'       : {0:'X',1:'Y',2:'Z'},             # Dipole moment in local frame
         'QUADX'        : {0:'X'},                         # Quadrupole moment, X component
         'QUADY'        : {0:'X',1:'Y'},                   # Quadrupole moment, Y component
         'QUADZ'        : {0:'X',1:'Y',2:'Z'},             # Quadrupole moment, Y component
         'POLARIZE'     : {'Atom':[1], 2:'A',3:'T'},       # Atomic dipole polarizability
         'BOND-CUBIC'   : {'Atom':[], 0:''},    # Below are global parameters.
         'BOND-QUARTIC' : {'Atom':[], 0:''},
         'ANGLE-CUBIC'  : {'Atom':[], 0:''},
         'ANGLE-QUARTIC': {'Atom':[], 0:''},
         'ANGLE-PENTIC' : {'Atom':[], 0:''},
         'ANGLE-SEXTIC' : {'Atom':[], 0:''},
         'DIELECTRIC'   : {'Atom':[], 0:''},
         'POLAR-SOR'    : {'Atom':[], 0:''}
                                                # Ignored for now: stretch/bend coupling, out-of-plane bending,
                                                # torsional parameters, pi-torsion, torsion-torsion
         }

class Tinker_Reader(BaseReader):
    """Finite state machine for parsing TINKER force field files.

    This class is instantiated when we begin to read in a file.  The
    feed(line) method updates the state of the machine, informing it
    of the current interaction type.  Using this information we can
    look up the interaction type and parameter type for building the
    parameter ID.
    
    """
    
    def __init__(self,fnm):
        super(Tinker_Reader,self).__init__(fnm)
        
        self.pdict  = pdict
        
        self.atom   = []

    def feed(self, line):
        """ Given a line, determine the interaction type and the atoms involved (the suffix).

        TINKER generally has stuff like this:

        @verbatim
        bond-cubic              -2.55
        bond-quartic            3.793125

        vdw           1               3.4050     0.1100
        vdw           2               2.6550     0.0135      0.910 # PRM 4

        multipole     2    1    2               0.25983
                                               -0.03859    0.00000   -0.05818
                                               -0.03673
                                                0.00000   -0.10739
                                               -0.00203    0.00000    0.14412
        @endverbatim

        The '#PRM 4' has no effect on TINKER but it indicates that we
        are tuning the fourth field on the line (the 0.910 value).

        @todo Put the rescaling factors for TINKER parameters in here.
        Currently we're using the initial value to determine the
        rescaling factor which is not very good.

        Every parameter line is prefaced by the interaction type
        except for 'multipole' which is on multiple lines.  Because
        the lines that come after 'multipole' are predictable, we just
        determine the current line using the previous line.

        Random note: Unit of force is kcal / mole / angstrom squared.
        
        """
        s          = line.split()
        self.ln   += 1
        # No sense in doing anything for an empty line or a comment line.
        if len(s) == 0 or match('^#',line): return None, None
        # From the line, figure out the interaction type.  If this line doesn't correspond
        # to an interaction, then do nothing.
        if s[0].upper() in pdict:
            self.itype = s[0].upper()
        # This is kind of a silly hack that allows us to take care of the 'multipole' keyword,
        # because of the syntax that the TINKER .prm file uses.
        elif s[0].upper() == 'MULTIPOLE':
            self.itype = 'MCHARGE'
        elif self.itype == 'MCHARGE':
            self.itype = 'DIPOLE'
        elif self.itype == 'DIPOLE':
            self.itype = 'QUADX'
        elif self.itype == 'QUADX':
            self.itype = 'QUADY'
        elif self.itype == 'QUADY':
            self.itype = 'QUADZ'
        else:
            self.itype = None

        if self.itype in pdict:
            if 'Atom' in pdict[self.itype]:
                # List the atoms in the interaction.
                self.atom = [s[i] for i in pdict[self.itype]['Atom']]
            # The suffix of the parameter ID is built from the atom    #
            # types/classes involved in the interaction.
            self.suffix = '/'+'.'.join(self.atom)

def write_key(fout, options, fin=None, defaults={}, verbose=False, prmfnm=None, chk=[]):
    """
    Create or edit a TINKER .key file.
    @param[in] fout Output file name, can be the same as input file name.
    @param[in] options Dictionary containing .key options. Existing options are replaced, new options are added at the end.
    Passing None causes options to be deleted.  To pass an option without an argument, use ''.
    @param[in] fin Input file name.
    @param[in] defaults Default options to add to the mdp only if they don't already exist.
    @param[in] verbose Print out all modifications to the file.
    @param[in] prmfnm TINKER parameter file name.
    @param[in] chk Crash if the key file does NOT have these options by the end.
    """
    # Make sure that the keys are lowercase, and the values are all strings.
    options = OrderedDict([(key.lower(), str(val) if val is not None else None) for key, val in options.items()])
    if 'parameters' in options and prmfnm is not None:
        logger.error("Please pass prmfnm or 'parameters':'filename.prm' in options but not both.\n")
        raise RuntimeError
    elif 'parameters' in options:
        prmfnm = options['parameters']
    
    if prmfnm is not None:
        # Account for both cases where the file name may end with .prm
        prms = [prmfnm]
        if prms[0].endswith('.prm'):
            prms.append(prmfnm[:-4])
    else:
        prms = []

    # Options that cause the program to crash if they are overwritten
    clashes = []
    # List of lines in the output file.
    out = []
    # List of options in the output file.
    haveopts = []
    skip = 0
    prmflag = 0
    if fin is not None and os.path.isfile(fin):
        for line0 in open(fin).readlines():
            line1   = line0.replace('\n','').expandtabs()
            line    = line0.strip().expandtabs()
            s       = line.split()
            if skip:
                out.append(line1)
                skip -= 1
                continue
            # Skip over these three cases:
            # 1) Empty lines get appended to the output and skipped.
            if len(line) == 0 or set(line).issubset([' ']):
                out.append('')
                continue
            # 2) Lines that start with comments are skipped as well.
            if line.startswith("#"):
                out.append(line1)
                continue
            # 3) Lines that correspond to force field parameters are skipped
            if s[0].lower() in allp:
                out.append(line1)
                # 3a) For AMOEBA multipole parameters, skip four additional lines
                if s[0].lower() == "multipole":
                    skip = 4
                continue
            # Now split by the comment character.
            s = line.split('#',1)
            data = s[0]
            comms = s[1] if len(s) > 1 else None
            # Now split off the key and value fields at the space.
            ds = data.split(' ',1)
            keyf = ds[0]
            valf = ds[1] if len(ds) > 1 else ''
            key = keyf.strip().lower()
            haveopts.append(key)
            if key == 'parameters':
                val0 = valf.strip()
                if val0 == '':
                    warn_press_key("Expected a parameter file name but got none")
                # This is the case where "parameters" correctly corresponds to optimize.in
                prmflag = 1
                if prmfnm is None or val0 in prms or val0[:-4] in prms:
                    out.append(line1)
                    continue
                else:
                    logger.info(line + '\n')
                    warn_press_key("The above line was found in %s, but we expected something like 'parameters %s'; replacing." % (line,prmfnm))
                    options['parameters'] = prmfnm
            if key in options:
                # This line replaces the line in the .key file with the value provided in the dictionary.
                val = options[key]
                val0 = valf.strip()
                if key in clashes and val != val0:
                    logger.error("write_key tried to set %s = %s but its original value was %s = %s\n" % (key, val, key, val0))
                    raise RuntimeError
                # Passing None as the value causes the option to be deleted
                if val is None: 
                    continue
                if len(val) < len(valf):
                    valf = ' ' + val + ' '*(len(valf) - len(val)-1)
                else:
                    valf = ' ' + val + ' '
                lout = [keyf, ' ', valf]
                if comms is not None:
                    lout += ['#',comms]
                out.append(''.join(lout))
            else:
                out.append(line1)
    # Options that don't already exist are written at the bottom.
    for key, val in options.items():
        key = key.lower()
        if val is None: continue
        if key not in haveopts:
            haveopts.append(key)
            out.append("%-20s %s" % (key, val))
    # Fill in default options.
    for key, val in defaults.items():
        key = key.lower()
        options[key] = val
        if key not in haveopts:
            haveopts.append(key)
            out.append("%-20s %s" % (key, val))
    # If parameters are not specified, they are printed at the top.
    if not prmflag and prmfnm is not None:
        out.insert(0,"parameters %s" % prmfnm)
        options["parameters"] = prmfnm
    elif not prmflag:
        if not os.path.exists('%s.prm' % os.path.splitext(fout)[0]):
            logger.error('No parameter file detected, this will cause TINKER to crash\n')
            raise RuntimeError
    for i in chk:
        if i not in haveopts:
            logger.error('%s is expected to be in the .key file, but not found\n' % i)
            raise RuntimeError
    # Finally write the key file.
    file_out = wopen(fout) 
    for line in out:
        print(line, file=file_out)
    if verbose:
        printcool_dictionary(options, title="%s -> %s with options:" % (fin, fout))
    file_out.close()

class TINKER(Engine):

    """ Engine for carrying out general purpose TINKER calculations. """

    def __init__(self, name="tinker", **kwargs):
        
        self.valkwd = ['tinker_key', 'tinkerpath', 'tinker_prm']
        self.warn_vn = False
        super(TINKER,self).__init__(name=name, **kwargs)

    def setopts(self, **kwargs):
        
        """ Called by __init__ ; Set TINKER-specific options. """

        
        if 'tinkerpath' in kwargs:
            self.tinkerpath = kwargs['tinkerpath']
            if not os.path.exists(os.path.join(self.tinkerpath,"dynamic")):
                warn_press_key("The 'dynamic' executable indicated by %s doesn't exist! (Check tinkerpath)" \
                                   % os.path.join(self.tinkerpath,"dynamic"))
        else:
            warn_once("The 'tinkerpath' option was not specified; using default.")
            if which('mdrun') == '':
                warn_press_key("Please add TINKER executables to the PATH or specify tinkerpath.")
            self.tinkerpath = which('dynamic')

    def readsrc(self, **kwargs):

        """ Called by __init__ ; read files from the source directory. """

        self.key = onefile(kwargs.get('tinker_key'), 'key')
        self.prm = onefile(kwargs.get('tinker_prm'), 'prm')
        if 'mol' in kwargs:
            self.mol = kwargs['mol']
        else:
            crdfile = onefile(kwargs.get('coords'), 'arc', err=True)
            self.mol = Molecule(crdfile)

    def calltinker(self, command, stdin=None, print_to_screen=False, print_command=False, **kwargs):

        """ Call TINKER; prepend the tinkerpath to calling the TINKER program. """

        csplit = command.split()
        # Sometimes the engine changes dirs and the key goes missing, so we link it.
        if "%s.key" % self.name in csplit and not os.path.exists("%s.key" % self.name):
            LinkFile(self.abskey, "%s.key" % self.name)
        prog = os.path.join(self.tinkerpath, csplit[0])
        csplit[0] = prog
        o = _exec(' '.join(csplit), stdin=stdin, print_to_screen=print_to_screen, print_command=print_command, rbytes=1024, **kwargs)
        # Determine the TINKER version number.
        for line in o[:10]:
            if "Version" in line:
                vw = line.split()[2]
                if len(vw.split('.')) <= 2:
                    vn = float(vw)
                else:
                    vn = float(vw.split('.')[:2])
                vn_need = 6.3
                try:
                    if vn < vn_need:
                        if self.warn_vn: 
                            warn_press_key("ForceBalance requires TINKER %.1f - unexpected behavior with older versions!" % vn_need)
                        self.warn_vn = True
                except:
                    logger.error("Unable to determine TINKER version number!\n")
                    raise RuntimeError
        for line in o[-10:]:
            # Catch exceptions since TINKER does not have exit status.
            if "TINKER is Unable to Continue" in line:
                for l in o:
                    logger.error("%s\n" % l)
                time.sleep(1)
                logger.error("TINKER may have crashed! (See above output)\nThe command was: %s\nThe directory was: %s\n" % (' '.join(csplit), os.getcwd()))
                raise RuntimeError
                break
        for line in o:
            if 'D+' in line:
                logger.info(line+'\n')
                warn_press_key("TINKER returned a very large floating point number! (See above line; will give error on parse)")
        return o

    def prepare(self, pbc=False, **kwargs):

        """ Called by __init__ ; prepare the temp directory and figure out the topology. """

        # Call TINKER but do nothing to figure out the version number.
        o = self.calltinker("dynamic", persist=1, print_error=False)

        self.rigid = False

        
        tk_chk = []
        tk_opts = OrderedDict([("digits", "10"), ("archive", "")])
        tk_defs = OrderedDict()
        
        prmtmp = False

        if hasattr(self,'FF'):
            if not os.path.exists(self.FF.tinkerprm):
                # If the parameter files don't already exist, create them for the purpose of
                # preparing the engine, but then delete them afterward.
                prmtmp = True
                self.FF.make(np.zeros(self.FF.np))
            if self.FF.rigid_water:
                tk_opts["rattle"] = "water"
                self.rigid = True
            if self.FF.amoeba_pol == 'mutual':
                tk_opts['polarization'] = 'mutual'
                if self.FF.amoeba_eps is not None:
                    tk_opts['polar-eps'] = str(self.FF.amoeba_eps)
                else:
                    tk_defs['polar-eps'] = '1e-6'
            elif self.FF.amoeba_pol == 'direct':
                tk_opts['polarization'] = 'direct'
            else:
                warn_press_key("Using TINKER without explicitly specifying AMOEBA settings. Are you sure?")
            self.prm = self.FF.tinkerprm
            prmfnm = self.FF.tinkerprm
        elif self.prm:
            prmfnm = self.prm
        else:
            prmfnm = None

        # Periodic boundary conditions may come from the TINKER .key file.
        keypbc = False
        minbox = 1e10
        if self.key:
            for line in open(os.path.join(self.srcdir, self.key)).readlines():
                s = line.split()
                if len(s) > 0 and s[0].lower() == 'a-axis':
                    keypbc = True
                    minbox = float(s[1])
                if len(s) > 0 and s[0].lower() == 'b-axis' and float(s[1]) < minbox:
                    minbox = float(s[1])
                if len(s) > 0 and s[0].lower() == 'c-axis' and float(s[1]) < minbox:
                    minbox = float(s[1])
            if keypbc and (not pbc):
                warn_once("Deleting PBC options from the .key file.")
                tk_opts['a-axis'] = None
                tk_opts['b-axis'] = None
                tk_opts['c-axis'] = None
                tk_opts['alpha'] = None
                tk_opts['beta'] = None
                tk_opts['gamma'] = None
        if pbc:
            if 'boxes' in self.mol.Data:
                minbox = min([self.mol.boxes[0].a, self.mol.boxes[0].b, self.mol.boxes[0].c])
            if (not keypbc) and 'boxes' not in self.mol.Data:
                logger.error("Periodic boundary conditions require either (1) a-axis to be in the .key file or (b) boxes to be in the coordinate file.\n")
                raise RuntimeError
        self.pbc = pbc
        if pbc:
            tk_opts['ewald'] = ''
            if minbox <= 10:
                warn_press_key("Periodic box is set to less than 10 Angstroms across")
            # TINKER likes to use up to 7.0 Angstrom for PME cutoffs
            rpme = 0.5*(float(int(minbox - 1))) if minbox <= 15 else 7.0
            if 'nonbonded_cutoff' in kwargs:
                rpme = kwargs['nonbonded_cutoff']
            if rpme > 0.5*(float(int(minbox - 1))):
                warn_press_key("nonbonded_cutoff = %.1f should be smaller than half the box size = %.1f Angstrom" % (rpme, minbox))
            tk_defs['ewald-cutoff'] = "%f" % rpme
            # TINKER likes to use up to 9.0 Angstrom for vdW cutoffs
            rvdw = 0.5*(float(int(minbox - 1))) if minbox <= 19 else 9.0
            if 'nonbonded_cutoff' in kwargs and 'vdw_cutoff' not in kwargs:
                warn_press_key('AMOEBA detected and nonbonded_cutoff is set, but not vdw_cutoff (so it will be set equal to nonbonded_cutoff)')
                rvdw = kwargs['nonbonded_cutoff']
            if 'vdw_cutoff' in kwargs:
                rvdw = kwargs['vdw_cutoff']
            if rvdw > 0.5*(float(int(minbox - 1))):
                warn_press_key("vdw_cutoff = %.1f should be smaller than half the box size = %.1f Angstrom" % (rvdw, minbox))
            tk_defs['vdw-cutoff'] = "%f" % rvdw
            if (minbox*0.5 - rpme) > 2.5 and (minbox*0.5 - rvdw) > 2.5:
                tk_defs['neighbor-list'] = ''
            elif (minbox*0.5 - rpme) > 2.5:
                tk_defs['mpole-list'] = ''
        else:
            if 'nonbonded_cutoff' in kwargs or 'vdw_cutoff' in kwargs:
                warn_press_key('No periodic boundary conditions, your provided nonbonded_cutoff and vdw_cutoff will not be used')
            tk_opts['ewald'] = None
            tk_opts['ewald-cutoff'] = None
            tk_opts['vdw-cutoff'] = None
            # This seems to have no effect on the kinetic energy.
            # tk_opts['remove-inertia'] = '0'

        write_key("%s.key" % self.name, tk_opts, os.path.join(self.srcdir, self.key) if self.key else None, tk_defs, verbose=False, prmfnm=prmfnm)
        self.abskey = os.path.abspath("%s.key")

        self.mol[0].write(os.path.join("%s.xyz" % self.name), ftype="tinker")

        
        self.mol.require('tinkersuf')

        
        o = self.calltinker("analyze %s.xyz P,C" % (self.name), stdin="ALL")

        
        mode = 0
        self.AtomMask = []
        self.AtomLists = defaultdict(list)
        ptype_dict = {'atom': 'A', 'vsite': 'D'}
        G = nx.Graph()
        for line in o:
            s = line.split()
            if len(s) == 0: continue
            # TINKER 8.2.1 -> 8.7.1 changed printout to "Atom Definition Parameters"
            if "Atom Type Definition Parameters" in line or "Atom Definition Parameters" in line:
                mode = 1
            if mode == 1:
                if isint(s[0]): mode = 2
            if mode == 2:
                if isint(s[0]):
                    G.add_node(int(s[0]))
                    mass = float(s[5])
                    self.AtomLists['Mass'].append(mass)
                    if mass < 1.0:
                        # Particles with mass less than one count as virtual sites.
                        self.AtomLists['ParticleType'].append('D')
                    else:
                        self.AtomLists['ParticleType'].append('A')
                    self.AtomMask.append(mass >= 1.0)
                else:
                    mode = 0
            if "List of 1-2 Connected Atomic Interactions" in line:
                mode = 3
            if mode == 3:
                if isint(s[0]): mode = 4
            if mode == 4:
                if isint(s[0]):
                    a = int(s[0])
                    b = int(s[1])
                    G.add_edge(a, b)
                else: mode = 0
        # Use networkx to figure out a list of molecule numbers.
        if len(list(G.nodes())) > 0:
            # The following code only works in TINKER 6.2
            gs = [G.subgraph(c).copy() for c in nx.connected_components(G)]
            # Deprecated in networkx 2.2
            # gs = list(nx.connected_component_subgraphs(G))
            tmols = [gs[i] for i in np.argsort(np.array([min(list(g.nodes())) for g in gs]))]
            mnodes = [list(m.nodes()) for m in tmols]
            self.AtomLists['MoleculeNumber'] = [[i+1 in m for m in mnodes].index(1) for i in range(self.mol.na)]
        else:
            grouped = [i.L() for i in self.mol.molecules]
            self.AtomLists['MoleculeNumber'] = [[i in g for g in grouped].index(1) for i in range(self.mol.na)]
        if prmtmp:
            for f in self.FF.fnms: 
                os.unlink(f)

    def optimize(self, shot, method="newton", align=True, crit=1e-4):

        """ Optimize the geometry and align the optimized geometry to the starting geometry. """

        if os.path.exists('%s.xyz_2' % self.name):
            os.unlink('%s.xyz_2' % self.name)

        self.mol[shot].write('%s.xyz' % self.name, ftype="tinker")

        if method == "newton":
            if self.rigid: optprog = "optrigid"
            else: optprog = "optimize"
        elif method == "bfgs":
            if self.rigid: optprog = "minrigid"
            else: optprog = "minimize"
        else:
            raise RuntimeError("Incorrect choice of method for TINKER.optimize()")
        
        # Actually run the minimize program
        o = self.calltinker("%s %s.xyz %f" % (optprog, self.name, crit))

        
        
        # Silently align the optimized geometry.
        M12 = Molecule("%s.xyz" % self.name, ftype="tinker") + Molecule("%s.xyz_2" % self.name, ftype="tinker")
        if not self.pbc:
            M12.align(center=False)
        M12[1].write("%s.xyz_2" % self.name, ftype="tinker")
        # print("LPW copying %s.xyz2" % self.name)
        # shutil.copy2("%s.xyz_2" % self.name, "bak.xyz")
        rmsd = M12.ref_rmsd(0)[1]
        cnvgd = 0
        mode = 0
        for line in o:
            s = line.split()
            if len(s) == 0: continue
            if "Optimally Conditioned Variable Metric Optimization" in line: mode = 1
            if "Limited Memory BFGS Quasi-Newton Optimization" in line: mode = 1
            if mode == 1 and isint(s[0]): mode = 2
            if mode == 2:
                if isint(s[0]): E = float(s[1])
                else: mode = 0
            if "Normal Termination" in line:
                cnvgd = 1
        if not cnvgd:
            for line in o:
                logger.info(str(line) + '\n')
            logger.info("The minimization did not converge in the geometry optimization - printout is above.\n")
        return E, rmsd, M12[1]

    def evaluate_(self, xyzin, force=False, dipole=False):

        """ 
        Utility function for computing energy, and (optionally) forces and dipoles using TINKER. 
        
        Inputs:
        xyzin: TINKER .xyz file name.
        force: Switch for calculating the force.
        dipole: Switch for calculating the dipole.

        Outputs:
        Result: Dictionary containing energies, forces and/or dipoles.
        """

        Result = OrderedDict()
        # If we want the dipoles (or just energies), analyze is the way to go.
        if dipole or (not force):
            oanl = self.calltinker("analyze %s -k %s" % (xyzin, self.name), stdin="G,E,M", print_to_screen=False)
            # Read potential energy and dipole from file.
            eanl = []
            dip = []
            for line in oanl:
                s = line.split()
                if 'Total Potential Energy : ' in line:
                    eanl.append(float(s[4]) * 4.184)
                if dipole:
                    if 'Dipole X,Y,Z-Components :' in line:
                        dip.append([float(s[i]) for i in range(-3,0)])
            Result["Energy"] = np.array(eanl)
            Result["Dipole"] = np.array(dip)
        # If we want forces, then we need to call testgrad.
        if force:
            E = []
            F = []
            Fi = []
            o = self.calltinker("testgrad %s -k %s y n n" % (xyzin, self.name))
            i = 0
            ReadFrc = 0
            for line in o:
                s = line.split()
                if "Total Potential Energy" in line:
                    E.append(float(s[4]) * 4.184)
                if "Cartesian Gradient Breakdown over Individual Atoms" in line:
                    ReadFrc = 1
                if ReadFrc and len(s) == 6 and all([s[0] == 'Anlyt',isint(s[1]),isfloat(s[2]),isfloat(s[3]),isfloat(s[4]),isfloat(s[5])]):
                    ReadFrc = 2
                    if self.AtomMask[i]:
                        Fi += [-1 * float(j) * 4.184 * 10 for j in s[2:5]]
                    i += 1
                if ReadFrc == 2 and len(s) < 6:
                    ReadFrc = 0
                    F.append(Fi)
                    Fi = []
                    i = 0
            Result["Energy"] = np.array(E)
            Result["Force"] = np.array(F)
        return Result

    def get_charges(self):
        logger.error('TINKER engine does not have get_charges (should be easy to implement however.)')
        raise NotImplementedError

    def energy_force_one(self, shot):

        """ Computes the energy and force using TINKER for one snapshot. """

        self.mol[shot].write("%s.xyz" % self.name, ftype="tinker")
        Result = self.evaluate_("%s.xyz" % self.name, force=True)
        return np.hstack((Result["Energy"].reshape(-1,1), Result["Force"]))

    def energy(self):

        """ Computes the energy using TINKER over a trajectory. """

        if hasattr(self, 'md_trajectory') : 
            x = self.md_trajectory
        else:
            x = "%s.xyz" % self.name
            self.mol.write(x, ftype="tinker")
        return self.evaluate_(x)["Energy"]

    def energy_force(self):

        """ Computes the energy and force using TINKER over a trajectory. """

        if hasattr(self, 'md_trajectory') : 
            x = self.md_trajectory
        else:
            x = "%s.xyz" % self.name
            self.mol.write(x, ftype="tinker")
        Result = self.evaluate_(x, force=True)
        return np.hstack((Result["Energy"].reshape(-1,1), Result["Force"]))

    def energy_dipole(self):

        """ Computes the energy and dipole using TINKER over a trajectory. """

        if hasattr(self, 'md_trajectory') : 
            x = self.md_trajectory
        else:
            x = "%s.xyz" % self.name
            self.mol.write(x, ftype="tinker")
        Result = self.evaluate_(x, dipole=True)
        return np.hstack((Result["Energy"].reshape(-1,1), Result["Dipole"]))

    def normal_modes(self, shot=0, optimize=True):
        # This line actually runs TINKER
        if optimize:
            self.optimize(shot, crit=1e-6)
            o = self.calltinker("vibrate %s.xyz_2 a" % (self.name))
        else:
            warn_once("Asking for normal modes without geometry optimization?")
            self.mol[shot].write('%s.xyz' % self.name, ftype="tinker")
            o = self.calltinker("vibrate %s.xyz a" % (self.name))
        # Read the TINKER output.  The vibrational frequencies are ordered.
        # The six modes with frequencies closest to zero are ignored
        readev = False
        calc_eigvals = []
        calc_eigvecs = []
        for line in o:
            s = line.split()
            if "Vibrational Normal Mode" in line:
                freq = float(s[-2])
                readev = False
                calc_eigvals.append(freq)
                calc_eigvecs.append([])
            elif "Atom" in line and "Delta X" in line:
                readev = True
            elif readev and len(s) == 4 and all([isint(s[0]), isfloat(s[1]), isfloat(s[2]), isfloat(s[3])]):
                calc_eigvecs[-1].append([float(i) for i in s[1:]])
        calc_eigvals = np.array(calc_eigvals)
        calc_eigvecs = np.array(calc_eigvecs)
        # Sort by frequency absolute value and discard the six that are closest to zero
        calc_eigvecs = calc_eigvecs[np.argsort(np.abs(calc_eigvals))][6:]
        calc_eigvals = calc_eigvals[np.argsort(np.abs(calc_eigvals))][6:]
        # Sort again by frequency
        calc_eigvecs = calc_eigvecs[np.argsort(calc_eigvals)]
        calc_eigvals = calc_eigvals[np.argsort(calc_eigvals)]
        os.system("rm -rf *.xyz_* *.[0-9][0-9][0-9]")
        return calc_eigvals, calc_eigvecs

    def multipole_moments(self, shot=0, optimize=True, polarizability=False):

        """ Return the multipole moments of the 1st snapshot in Debye and Buckingham units. """
        
        # This line actually runs TINKER
        if optimize:
            self.optimize(shot, crit=1e-6)
            o = self.calltinker("analyze %s.xyz_2 M" % (self.name))
        else:
            self.mol[shot].write('%s.xyz' % self.name, ftype="tinker")
            o = self.calltinker("analyze %s.xyz M" % (self.name))
        # Read the TINKER output.
        qn = -1
        ln = 0
        for line in o:
            s = line.split()
            if "Dipole X,Y,Z-Components" in line:
                dipole_dict = OrderedDict(zip(['x','y','z'], [float(i) for i in s[-3:]]))
            elif "Quadrupole Moment Tensor" in line:
                qn = ln
                quadrupole_dict = OrderedDict([('xx',float(s[-3]))])
            elif qn > 0 and ln == qn + 1:
                quadrupole_dict['xy'] = float(s[-3])
                quadrupole_dict['yy'] = float(s[-2])
            elif qn > 0 and ln == qn + 2:
                quadrupole_dict['xz'] = float(s[-3])
                quadrupole_dict['yz'] = float(s[-2])
                quadrupole_dict['zz'] = float(s[-1])
            ln += 1

        calc_moments = OrderedDict([('dipole', dipole_dict), ('quadrupole', quadrupole_dict)])

        if polarizability:
            if optimize:
                o = self.calltinker("polarize %s.xyz_2" % (self.name))
            else:
                o = self.calltinker("polarize %s.xyz" % (self.name))
            # Read the TINKER output.
            pn = -1
            ln = 0
            polarizability_dict = OrderedDict()
            for line in o:
                s = line.split()
                if "Molecular Polarizability Tensor" in line:
                    pn = ln
                elif pn > 0 and ln == pn + 2:
                    polarizability_dict['xx'] = float(s[-3])
                    polarizability_dict['yx'] = float(s[-2])
                    polarizability_dict['zx'] = float(s[-1])
                elif pn > 0 and ln == pn + 3:
                    polarizability_dict['xy'] = float(s[-3])
                    polarizability_dict['yy'] = float(s[-2])
                    polarizability_dict['zy'] = float(s[-1])
                elif pn > 0 and ln == pn + 4:
                    polarizability_dict['xz'] = float(s[-3])
                    polarizability_dict['yz'] = float(s[-2])
                    polarizability_dict['zz'] = float(s[-1])
                ln += 1
            calc_moments['polarizability'] = polarizability_dict
        os.system("rm -rf *.xyz_* *.[0-9][0-9][0-9]")
        return calc_moments

    def energy_rmsd(self, shot=0, optimize=True):

        """ Calculate energy of the selected structure (optionally minimize and return the minimized energy and RMSD). In kcal/mol. """

        rmsd = 0.0
        # This line actually runs TINKER
        # xyzfnm = sysname+".xyz"
        if optimize:
            E_, rmsd, _ = self.optimize(shot)
            o = self.calltinker("analyze %s.xyz_2 E" % self.name)
            #----
            # Two equivalent ways to get the RMSD, here for reference.
            #----
            # M1 = Molecule("%s.xyz" % self.name, ftype="tinker")
            # M2 = Molecule("%s.xyz_2" % self.name, ftype="tinker")
            # M1 += M2
            # rmsd = M1.ref_rmsd(0)[1]
            #----
            # oo = self.calltinker("superpose %s.xyz %s.xyz_2 1 y u n 0" % (self.name, self.name))
            # for line in oo:
            #     if "Root Mean Square Distance" in line:
            #         rmsd = float(line.split()[-1])
            #----
            os.system("rm %s.xyz_2" % self.name)
        else:
            o = self.calltinker("analyze %s.xyz E" % self.name)
        # Read the TINKER output. 
        E = None
        for line in o:
            if "Total Potential Energy" in line:
                E = float(line.split()[-2].replace('D','e'))
        if E is None:
            logger.error("Total potential energy wasn't encountered when calling analyze!\n")
            raise RuntimeError
        if optimize and abs(E-E_) > 0.1:
            warn_press_key("Energy from optimize and analyze aren't the same (%.3f vs. %.3f)" % (E, E_))
        return E, rmsd

    def interaction_energy(self, fraga, fragb):
        
        """ Calculate the interaction energy for two fragments. """

        self.A = TINKER(name="A", mol=self.mol.atom_select(fraga), tinker_key="%s.key" % self.name, tinkerpath=self.tinkerpath)
        self.B = TINKER(name="B", mol=self.mol.atom_select(fragb), tinker_key="%s.key" % self.name, tinkerpath=self.tinkerpath)

        # Interaction energy needs to be in kcal/mol.
        return (self.energy() - self.A.energy() - self.B.energy()) / 4.184

    def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None, nequil=0, nsave=1000, minimize=True, anisotropic=False, threads=1, verbose=False, **kwargs):
        
        """
        Method for running a molecular dynamics simulation.  

        Required arguments:
        nsteps      = (int)   Number of total time steps
        timestep    = (float) Time step in FEMTOSECONDS
        temperature = (float) Temperature control (Kelvin)
        pressure    = (float) Pressure control (atmospheres)
        nequil      = (int)   Number of additional time steps at the beginning for equilibration
        nsave       = (int)   Step interval for saving and printing data
        minimize    = (bool)  Perform an energy minimization prior to dynamics
        threads     = (int)   Specify how many OpenMP threads to use

        Returns simulation data:
        Rhos        = (array)     Density in kilogram m^-3
        Potentials  = (array)     Potential energies
        Kinetics    = (array)     Kinetic energies
        Volumes     = (array)     Box volumes
        Dips        = (3xN array) Dipole moments
        EComps      = (dict)      Energy components
        """

        md_defs = OrderedDict()
        md_opts = OrderedDict()
        # Print out averages only at the end.
        md_opts["printout"] = nsave
        md_opts["openmp-threads"] = threads
        # Langevin dynamics for temperature control.
        if temperature is not None:
            md_defs["integrator"] = "stochastic"
        else:
            md_defs["integrator"] = "beeman"
            md_opts["thermostat"] = None
        # Periodic boundary conditions.
        if self.pbc:
            md_opts["vdw-correction"] = ''
            if temperature is not None and pressure is not None: 
                md_defs["integrator"] = "beeman"
                md_defs["thermostat"] = "bussi"
                md_defs["barostat"] = "montecarlo"
                if anisotropic:
                    md_opts["aniso-pressure"] = ''
            elif pressure is not None:
                warn_once("Pressure is ignored because temperature is turned off.")
        else:
            if pressure is not None:
                warn_once("Pressure is ignored because pbc is set to False.")
            # Use stochastic dynamics for the gas phase molecule.
            # If we use the regular integrators it may miss
            # six degrees of freedom in calculating the kinetic energy.
            md_opts["barostat"] = None

        eq_opts = deepcopy(md_opts)
        if self.pbc and temperature is not None and pressure is not None: 
            eq_opts["integrator"] = "beeman"
            eq_opts["thermostat"] = "bussi"
            eq_opts["barostat"] = "berendsen"

        if minimize:
            if verbose: logger.info("Minimizing the energy...")
            self.optimize(0, method="bfgs", crit=1)
            os.system("mv %s.xyz_2 %s.xyz" % (self.name, self.name))
            if verbose: logger.info("Done\n")

        # Run equilibration.
        if nequil > 0:
            write_key("%s-eq.key" % self.name, eq_opts, "%s.key" % self.name, md_defs)
            if verbose: printcool("Running equilibration dynamics", color=0)
            if self.pbc and pressure is not None:
                self.calltinker("dynamic %s -k %s-eq %i %f %f 4 %f %f" % (self.name, self.name, nequil, timestep, float(nsave*timestep)/1000, 
                                                                          temperature, pressure), print_to_screen=verbose)
            else:
                self.calltinker("dynamic %s -k %s-eq %i %f %f 2 %f" % (self.name, self.name, nequil, timestep, float(nsave*timestep)/1000,
                                                                       temperature), print_to_screen=verbose)
            os.system("rm -f %s.arc" % (self.name))

        # Run production.
        if verbose: printcool("Running production dynamics", color=0)
        write_key("%s-md.key" % self.name, md_opts, "%s.key" % self.name, md_defs)
        if self.pbc and pressure is not None:
            odyn = self.calltinker("dynamic %s -k %s-md %i %f %f 4 %f %f" % (self.name, self.name, nsteps, timestep, float(nsave*timestep/1000), 
                                                                             temperature, pressure), print_to_screen=verbose)
        else:
            odyn = self.calltinker("dynamic %s -k %s-md %i %f %f 2 %f" % (self.name, self.name, nsteps, timestep, float(nsave*timestep/1000), 
                                                                          temperature), print_to_screen=verbose)
            
        # Gather information.
        os.system("mv %s.arc %s-md.arc" % (self.name, self.name))
        self.md_trajectory = "%s-md.arc" % self.name
        edyn = []
        kdyn = []
        temps = []
        for line in odyn:
            s = line.split()
            if 'Current Potential' in line:
                edyn.append(float(s[2]))
            if 'Current Kinetic' in line:
                kdyn.append(float(s[2]))
            if len(s) > 0 and s[0] == 'Temperature' and s[2] == 'Kelvin':
                temps.append(float(s[1]))

        # Potential and kinetic energies converted to kJ/mol.
        edyn = np.array(edyn) * 4.184
        kdyn = np.array(kdyn) * 4.184
        temps = np.array(temps)
    
        if verbose: logger.info("Post-processing to get the dipole moments\n")
        oanl = self.calltinker("analyze %s-md.arc" % self.name, stdin="G,E,M", print_to_screen=False)

        # Read potential energy and dipole from file.
        eanl = []
        dip = []
        mass = 0.0
        ecomp = OrderedDict()
        havekeys = set()
        first_shot = True
        for ln, line in enumerate(oanl):
            strip = line.strip()
            s = line.split()
            if 'Total System Mass' in line:
                mass = float(s[-1])
            if 'Total Potential Energy : ' in line:
                eanl.append(float(s[4]))
            if 'Dipole X,Y,Z-Components :' in line:
                dip.append([float(s[i]) for i in range(-3,0)])
            if first_shot:
                for key in eckeys:
                    if strip.startswith(key):
                        if key in ecomp:
                            ecomp[key].append(float(s[-2])*4.184)
                        else:
                            ecomp[key] = [float(s[-2])*4.184]
                        if key in havekeys:
                            first_shot = False
                        havekeys.add(key)
            else:
                for key in havekeys:
                    if strip.startswith(key):
                        if key in ecomp:
                            ecomp[key].append(float(s[-2])*4.184)
                        else:
                            ecomp[key] = [float(s[-2])*4.184]
        for key in ecomp:
            ecomp[key] = np.array(ecomp[key])
        ecomp["Potential Energy"] = edyn
        ecomp["Kinetic Energy"] = kdyn
        ecomp["Temperature"] = temps
        ecomp["Total Energy"] = edyn+kdyn

        # Energies in kilojoules per mole
        eanl = np.array(eanl) * 4.184
        # Dipole moments in debye
        dip = np.array(dip)
        # Volume of simulation boxes in cubic nanometers
        # Conversion factor derived from the following:
        # In [22]: 1.0 * gram / mole / (1.0 * nanometer)**3 / AVOGADRO_CONSTANT_NA / (kilogram/meter**3)
        # Out[22]: 1.6605387831627252
        conv = 1.6605387831627252
        if self.pbc:
            vol = np.array([BuildLatticeFromLengthsAngles(*[float(j) for j in line.split()]).V \
                                for line in open("%s-md.arc" % self.name).readlines() \
                                if (len(line.split()) == 6 and isfloat(line.split()[1]) \
                                        and all([isfloat(i) for i in line.split()[:6]]))]) / 1000
            rho = conv * mass / vol
        else:
            vol = None
            rho = None
        prop_return = OrderedDict()
        prop_return.update({'Rhos': rho, 'Potentials': edyn, 'Kinetics': kdyn, 'Volumes': vol, 'Dips': dip, 'Ecomps': ecomp})
        return prop_return

class Liquid_TINKER(Liquid):
    """ Condensed phase property matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        # Number of threads in running "dynamic".
        self.set_option(tgt_opts,'md_threads')
        # Number of threads in running "dynamic".
        self.set_option(options,'tinkerpath')
        # Name of the liquid coordinate file.
        self.set_option(tgt_opts,'liquid_coords',default='liquid.xyz',forceprint=True)
        # Name of the gas coordinate file.
        self.set_option(tgt_opts,'gas_coords',default='gas.xyz',forceprint=True)
        # Class for creating engine object.
        self.engine_ = TINKER
        # Name of the engine to pass to npt.py.
        self.engname = "tinker"
        # Command prefix.
        self.nptpfx = ""
        # Extra files to be linked into the temp-directory.
        self.nptfiles = ['%s.key' % os.path.splitext(f)[0] for f in [self.liquid_coords, self.gas_coords]]
        # Set some options for the polarization correction calculation.
        self.gas_engine_args = {'tinker_key' : '%s.key' % os.path.splitext(self.gas_coords)[0]}
        # Scripts to be copied from the ForceBalance installation directory.
        self.scripts = []
        # Initialize the base class.
        super(Liquid_TINKER,self).__init__(options,tgt_opts,forcefield)
        # Error checking.
        for i in self.nptfiles:
            if not os.path.exists(os.path.join(self.root, self.tgtdir, i)):
                logger.error('Please provide %s; it is needed to proceed.\n' % i)
                raise RuntimeError
        # Send back the trajectory file.
        self.extra_output = ['liquid.dyn']
        if self.save_traj > 0:
            self.extra_output += ['liquid-md.arc']
        # Dictionary of .dyn files used to restart simulations.
        self.DynDict = OrderedDict()
        self.DynDict_New = OrderedDict()
        # These functions need to be called after self.nptfiles is populated
        self.post_init(options)

    def npt_simulation(self, temperature, pressure, simnum):
        """ Submit a NPT simulation to the Work Queue. """
        if self.goodstep and (temperature, pressure) in self.DynDict_New:
            self.DynDict[(temperature, pressure)] = self.DynDict_New[(temperature, pressure)]
        if (temperature, pressure) in self.DynDict:
            dynsrc = self.DynDict[(temperature, pressure)]
            dyndest = os.path.join(os.getcwd(), 'liquid.dyn')
            logger.info("Copying .dyn file: %s to %s\n" % (dynsrc, dyndest))
            shutil.copy2(dynsrc,dyndest)
            self.nptfiles.append(dyndest)
        self.DynDict_New[(temperature, pressure)] = os.path.join(os.getcwd(),'liquid.dyn')
        super(Liquid_TINKER, self).npt_simulation(temperature, pressure, simnum)
        self.last_traj = [i for i in self.last_traj if '.dyn' not in i]

class AbInitio_TINKER(AbInitio):
    """ Subclass of Target for force and energy matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        
        self.set_option(tgt_opts,'coords',default="all.arc")
        self.set_option(tgt_opts,'tinker_key',default="shot.key")
        self.engine_ = TINKER
        
        super(AbInitio_TINKER,self).__init__(options,tgt_opts,forcefield)

class BindingEnergy_TINKER(BindingEnergy):
    """ Binding energy matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        self.engine_ = TINKER
        
        super(BindingEnergy_TINKER,self).__init__(options,tgt_opts,forcefield)

class Interaction_TINKER(Interaction):
    """ Subclass of Target for interaction matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        
        self.set_option(tgt_opts,'coords',default="all.arc")
        self.set_option(tgt_opts,'tinker_key',default="shot.key")
        self.engine_ = TINKER
        
        super(Interaction_TINKER,self).__init__(options,tgt_opts,forcefield)

class Moments_TINKER(Moments):
    """ Subclass of Target for multipole moment matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        
        self.set_option(tgt_opts,'coords',default="input.xyz")
        self.set_option(tgt_opts,'tinker_key',default="input.key")
        self.engine_ = TINKER
        
        super(Moments_TINKER,self).__init__(options,tgt_opts,forcefield)

class Vibration_TINKER(Vibration):
    """ Vibrational frequency matching using TINKER. """
    def __init__(self,options,tgt_opts,forcefield):
        
        self.set_option(tgt_opts,'coords',default="input.xyz")
        self.set_option(tgt_opts,'tinker_key',default="input.key")
        self.engine_ = TINKER
        
        super(Vibration_TINKER,self).__init__(options,tgt_opts,forcefield)