"""
System class for biomolecules using AMBER ff. 
    
Set up using prmtop and inpcrd files used in Amber GMIN and Optim. 
    
Potential parameters (e.g. non-bonded cut-offs are set in    

    
TODO:   
    
Parameters
----------
prmtopFname   : str 
prmtop file name 
    
inpcrdFname   : str
inpcrd file name 
        
See Also
--------
BaseSystem
"""

# utils 
import tempfile
import os
import shutil

import numpy as np


# pele  
from pele.systems import BaseSystem
from pele.mindist import ExactMatchAtomicCluster, MinPermDistAtomicCluster
from pele.transition_states import orthogopt
from pele.landscape import smoothPath
from pele.systems import BaseParameters
from pele.utils.elements import elements
from pele.systems.spawn_OPTIM import SpawnOPTIM

from read_amber import parse_topology_file

__all__ = ["AMBERSystem"]


class AMBERSystem(BaseSystem):
    def __init__(self, prmtopFname, inpcrdFname):
        super(AMBERSystem, self).__init__()

        self.prmtopFname = prmtopFname
        self.inpcrdFname = inpcrdFname
        self.parse_prmtop()

        # self.potential = self.get_potential()

        self.set_params(self.params)
        # self.natoms = self.potential.prmtop.topology._numAtoms

        self.params.database.accuracy = 1e-3
        self.params.basinhopping["temperature"] = 1.

        self.params.takestep_random_displacement = BaseParameters()
        self.params.takestep_random_displacement.stepsize = 2.

        self.params.basinhopping.insert_rejected = False

        # self.sanitycheck = True  # todo: this should be part of params and show up in GUI
        self.sanitycheck = False

        if self.sanitycheck:
            #            self.params.basinhopping.confCheck = [self.check_cistrans_wrapper, self.check_CAchirality_wrapper]
            self.params.basinhopping.confCheck = [self.check_CAchirality_wrapper]
            self.params.double_ended_connect.conf_checks = [self.check_cistrans_wrapper_kwargs,
                                                            self.check_CAchirality_wrapper_kwargs]

    def parse_prmtop(self):
        self.prmtop_parsed = parse_topology_file(self.prmtopFname)
        atoms = self.prmtop_parsed.atoms.nodes()
        atoms = sorted(atoms, key=lambda a: a.index)
        self.atom_names = [a.element for a in atoms]
        self.bonds = [(a1.index, a2.index) for a1, a2 in
                      self.prmtop_parsed.atoms.edges_iter()]

    # def get_minimizer(self, **kwargs):
    # """return a function to minimize the structure"""
    # # overriding the C++ minimizer which is giving an error with openmm potential
    #        pot = self.get_potential()
    #        # kwargs = dict_copy_update(self.params["structural_quench_params"], kwargs)
    #        # return lambda coords: lbfgs_cpp(coords, pot, **kwargs)
    #    from pele.optimize import lbfgs_py
    #        return lambda coords: lbfgs_py(coords, pot, **kwargs)

    def get_ndof(self):
        return 3. * len(self.atom_names)

    def set_params(self, params):
        """set default parameters for the system"""

        # set NEBparams
        NEBparams = params.double_ended_connect.local_connect_params.NEBparams
        NEBparams.NEBquenchParams = BaseParameters()
        #        NEBquenchParams = NEBparams.NEBquenchParams

        NEBparams.iter_density = 15.
        NEBparams.image_density = 3.5
        NEBparams.max_images = 50
        NEBparams.k = 100.
        NEBparams.adjustk_freq = 5
        if False:  # use fire
            from pele.optimize import fire

            NEBparams.quenchRoutine = fire
        else:  # use lbfgs
            NEBparams.NEBquenchParams.maxErise = 100.5
            NEBparams.NEBquenchParams.maxstep = .1
        NEBparams.NEBquenchParams.tol = 1e-2

        NEBparams.reinterpolate = 50
        NEBparams.adaptive_niter = True
        NEBparams.adaptive_nimages = True
        NEBparams.adjustk_freq = 50

        # set transition state search params
        tsSearchParams = params.double_ended_connect.local_connect_params.tsSearchParams
        tsSearchParams.nsteps = 200
        tsSearchParams.lowestEigenvectorQuenchParams["nsteps"] = 100
        tsSearchParams.lowestEigenvectorQuenchParams["tol"] = 0.001
        tsSearchParams.tangentSpaceQuenchParams["maxstep"] = .1
        tsSearchParams.nfail_max = 1000

        tsSearchParams.nsteps_tangent1 = 5
        tsSearchParams.nsteps_tangent2 = 100
        tsSearchParams.max_uphill_step = .3

        # control the output
        tsSearchParams.verbosity = 0
        NEBparams.NEBquenchParams.iprint = 50
        tsSearchParams.lowestEigenvectorQuenchParams["iprint"] = -50
        tsSearchParams.tangentSpaceQuenchParams["iprint"] = -5
        tsSearchParams["iprint"] = 10

    #        self.params.double_ended_connect.local_connect_params.pushoff_params.verbose = True
    #        self.params.double_ended_connect.local_connect_params.pushoff_params.stepmin = 1e-3
    #        self.params.double_ended_connect.local_connect_params.pushoff_params.gdiff = 100.
    #        # self.params.double_ended_connect.local_connect_params.pushoff_params.quenchRoutine = fire

    def __call__(self):
        return self

    def get_potential(self):
        """  First attempts to get the potential from GMIN, then from OpenMM. If both fail, sets it to None """
        if hasattr(self, 'potential'):
            if self.potential is not None:
                return self.potential

                # default is None
        self.potential = None

        # get potential from GMIN 
        if os.path.exists('min.in') and os.path.exists('data'):
            print '\nFiles min.in and data found. trying to import ambgmin_ now ..'
            try:
                import ambgmin_
                import gmin_potential

                self.potential = gmin_potential.GMINAmberPotential(self.prmtopFname, self.inpcrdFname)
                print '\namberSystem> Using GMIN Amber potential ..'
                return self.potential
            except ImportError:
                # using OpenMM because ambgmin_ could not be imported 
                print '\namberSystem> could not import ambgmin_. Will try OpenMM .. '

        # get potential from OpenMM 
        try:
            import openmm_potential

            self.potential = openmm_potential.OpenMMAmberPotential(self.prmtopFname, self.inpcrdFname)
            print '\namberSystem> Using OpenMM amber potential ..'

            # check for openmm version
            # data structures changed between openmm4 and 5
            # crude check - todo  
            if hasattr(self.potential.prmtop.topology._bonds, 'index'):
                self.OpenMMVer = 5
            else:
                self.OpenMMVer = 4

                return self.potential
        except AttributeError:
            print '\namberSystem> could not import openmm_potential ..'

        if self.potenial == None:
            print '\namberSystem> potential not set. Could not import GMIN or OpenMM potential.'


    def get_random_configuration(self):
        """set coordinates before calling BH etc."""
        """ returns a 1-D numpy array of length 3xNatoms """

        # using pele.amber.read_amber and inpcrd
        from pele.amber.read_amber import read_amber_coords

        coords = read_amber_coords(self.inpcrdFname)
        print "amberSystem> Number of coordinates:", len(coords)
        coords = np.reshape(np.transpose(coords), len(coords), 1)

        # -- OpenMM
        # from simtk.unit import angstrom as openmm_angstrom 

        ##  using pdb 
        # from simtk.openmm.app import pdbfile as openmmpdbReader
        # pdb = openmmpdbReader.PDBFile('coords.pdb')  # todo: coords.pdb is hardcoded
        # coords = pdb.getPositions() / openmm_angstrom
        # coords = np.reshape(np.transpose(coords), 3*len(coords),1 )

        ##  using input inpcrd 
        # from simtk.openmm.app import AmberInpcrdFile
        # inpcrd = AmberInpcrdFile( self.inpcrdFname )   
        # coords = inpcrd.getPositions() / openmm_angstrom
        # coords = np.reshape(np.transpose(coords), 3*len(coords),1 )

        return coords

    def get_metric_tensor(self, coords):
        """metric tensor for all masses m_i=1.0 """

        print 'amberSystem> setting up mass matrix for normal modes'

        # return np.identity(coords.size)
        massMatrix_tmp = np.identity(coords.size)

        # get masses from 'elements' file   
        for i in self.potential.prmtop.topology.atoms():
            atomNum = i.index
            atomElem = i.name[0]  # assuming elements corresponding to first character of atom name
            m = elements[atomElem]['mass']
            massMatrix_tmp[atomNum][atomNum] = 1 / m

        return massMatrix_tmp

    def get_permlist(self):
        import pdb2permlist

        # return [[0, 2, 3], [11, 12, 13], [19, 20, 21]  ] # aladipep 
        # return [[0, 2, 3], [11, 12, 13], [21, 22, 23], [31, 32, 33], [41, 42, 43], [49,50,51]] # tetraala 

        if os.path.exists('coordsModTerm.pdb'):
            print '\namberSystem> constructing perm list from coordsModTerm.pdb'
            print '   (see comments in amberPDB_to_permList.py)'

            plist = pdb2permlist.pdb2permList('coordsModTerm.pdb')

            print '\namberSystem> Groups of permutable atoms (atom numbers start at 0) = '
            for i in plist:
                print i

            return plist
        else:
            print 'amberSystem> coordsModTerm.pdb not found. permlist could not be created.'
            return []


    def get_mindist(self):
        permlist = self.get_permlist()

        return MinPermDistAtomicCluster(permlist=permlist, niter=10, can_invert=False)

    def get_orthogonalize_to_zero_eigenvectors(self):
        return orthogopt

    def get_compare_exact(self, **kwargs):
        permlist = self.get_permlist()
        return ExactMatchAtomicCluster(permlist=permlist, **kwargs)

    def smooth_path(self, path, **kwargs):
        mindist = self.get_mindist()
        return smoothPath(path, mindist, **kwargs)

    def drawCylinder(self, X1, X2):
        from OpenGL import GL, GLU

        z = np.array([0., 0., 1.])  # default cylinder orientation
        p = X2 - X1  # desired cylinder orientation
        r = np.linalg.norm(p)
        t = np.cross(z, p)  # angle about which to rotate
        a = np.arccos(np.dot(z, p) / r)  # rotation angle
        a *= (180. / np.pi)  # change units to angles
        GL.glPushMatrix()
        GL.glTranslate(X1[0], X1[1], X1[2])
        GL.glRotate(a, t[0], t[1], t[2])
        g = GLU.gluNewQuadric()
        GLU.gluCylinder(g, .1, 0.1, r, 30, 30)  # I can't seem to draw a cylinder
        GL.glPopMatrix()

    def draw(self, coordsl, index):
        from pele.systems._opengl_tools import draw_sphere

        coords = coordsl.reshape([-1, 3])
        com = np.mean(coords, axis=0)

        # draw atoms as spheres      
        for i, name in enumerate(self.atom_names):  # in self.potential.prmtop.topology.atoms():
            x = coords[i, :] - com
            col = elements[name]['color']
            if index == 2:
                col = [0.5, 1.0, .5]
            rad = elements[name]['radius'] / 5
            draw_sphere(x, radius=rad, color=col)

        # draw bonds  
        for atomPairs in self.bonds:  # self.potential.prmtop.topology.bonds():
            # note that atom numbers in topology start at 0
            xyz1 = coords[atomPairs[0]] - com
            xyz2 = coords[atomPairs[1]] - com

            self.drawCylinder(xyz1, xyz2)


    def load_coords_pymol(self, coordslist, oname, index=1):
        """load the coords into pymol
        
        the new object must be named oname so we can manipulate it later
                        
        Parameters
        ----------
        coordslist : list of arrays
        oname : str
            the new pymol object must be named oname so it can be manipulated
            later
        index : int
            we can have more than one molecule on the screen at one time.  index tells
            which one to draw.  They are viewed at the same time, so should be
            visually distinct, e.g. different colors.  accepted values are 1 or 2
        
        Notes
        -----
        the implementation here is a bit hacky.  we create a temporary xyz file from coords
        and load the molecule in pymol from this file.  
        """
        # pymol is imported here so you can do, e.g. basinhopping without installing pymol
        import pymol

        # create the temporary file
        suffix = ".pdb"
        f = tempfile.NamedTemporaryFile(mode="w", suffix=suffix)
        fname = f.name

        from simtk.openmm.app import pdbfile as openmmpdb

        # write the coords into pdb file
        from pele.mindist import CoMToOrigin

        ct = 0
        for coords in coordslist:
            ct += 1
            coords = CoMToOrigin(coords.copy())
            self.potential.copyToLocalCoords(coords)
            from simtk.unit import angstrom as openmm_angstrom
            #            openmmpdb.PDBFile.writeFile(self.potential.prmtop.topology , self.potential.localCoords * openmm_angstrom , file=sys.stdout, modelIndex=1)
            openmmpdb.PDBFile.writeModel(self.potential.prmtop.topology, self.potential.localCoords * openmm_angstrom,
                                         file=f, modelIndex=ct)

        print "closing file"
        f.flush()

        # load the molecule from the temporary file
        pymol.cmd.load(fname)

        # get name of the object just created and change it to oname
        objects = pymol.cmd.get_object_list()
        objectname = objects[-1]
        pymol.cmd.set_name(objectname, oname)

        # set the representation
        pymol.cmd.hide("everything", oname)
        pymol.cmd.show("lines", oname)

    #        # set the color according to index
    #        if index == 1:
    #            pymol.cmd.color("red", oname)
    #        else:
    #            pymol.cmd.color("blue", oname)

    def get_optim_spawner(self, coords1, coords2):
        import os
        from pele.config import config

        optim = config.get("exec", "AMBOPTIM")
        optim = os.path.expandvars(os.path.expanduser(optim))
        print "optim executable", optim
        return AmberSpawnOPTIM(coords1, coords2, self, OPTIM=optim, tempdir=False)


    def populate_peptideAtomList(self):
        listofC = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "C"]
        listofO = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "O"]
        listofN = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "N"]
        listofH = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "H"]

        # atom numbers of peptide bond 
        self.peptideBondAtoms = []

        for i in listofC:
            if listofO.__contains__(i + 1) and listofN.__contains__(i + 2) and listofH.__contains__(i + 3):
                self.peptideBondAtoms.append([i, i + 1, i + 2, i + 3])

        print '\namberSystem> Peptide bond atom numbers (C,O,N,H, in order):  '
        for i in self.peptideBondAtoms:
            print i

    def populate_CAneighborList(self):
        listofCA = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "CA"]
        listofC = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "C"]
        listofN = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "N"]
        listofCB = [i.index for i in self.potential.prmtop.topology.atoms() if i.name == "CB"]

        # atom numbers of peptide bond 
        self.CAneighborList = []

        for i in listofCA:
            # find atoms bonded to CA 
            neighborlist = []

            for b in self.potential.prmtop.topology.bonds():
                #                print b
                if b[0] == i:
                    neighborlist.append(b[1])
                if b[1] == i:
                    neighborlist.append(b[0])
                # Commented, since this stuff doesn't seem to work at the moment...
                #                if self.OpenMMVer == 5 :
                #                    # openmm5
                #                    if b[0].index == i:
                #                        neighborlist.append(b[1].index)
                #                    if b[1].index == i:
                #                        neighborlist.append(b[0].index)
                #                else:   # openmm4
                #                    if b[0].index == i:
                #                        neighborlist.append(b[1].index)
                #                    if b[1].index == i:
                #                        neighborlist.append(b[0].index)


            # print '---bonds = ', b[0].index , b[1].index 
            # print '---amberSystem> atoms bonded to CA ',i, ' = ', neighborlist    
            nn = [i]
            # append C (=O) 
            for n in neighborlist:
                if listofC.__contains__(n):
                    nn.append(n)

                    # append CB
            for n in neighborlist:
                if listofCB.__contains__(n):
                    nn.append(n)

                    # append N
            for n in neighborlist:
                if listofN.__contains__(n):
                    nn.append(n)

            self.CAneighborList.append(nn)

            # atoms numbers start at 0
        print '\namberSystem> CA neighbors atom numbers (CA,C(=O),CB, N, in order):  '
        for i in self.CAneighborList:
            print i

    def check_cistrans_wrapper_kwargs(self, coords=None, **kwargs):
        print 'in check_cistrans_wrapper_kwargs'
        return self.check_cistrans(coords)

    def check_cistrans_wrapper(self, energy, coords, **kwargs):
        return self.check_cistrans(coords)

    def check_cistrans(self, coords):
        """ 
        Sanity check on the isomer state of peptide bonds   
        
        Returns False if the check fails i.e. if any of the peptide bond is CIS         
        
        """
        if not hasattr(self, "peptideBondAtoms"):
            # atom numbers of peptide bonds       
            self.populate_peptideAtomList()

        import measure

        m = measure.Measure()

        isTrans = True

        for i in self.peptideBondAtoms:
            atNum = i[0]
            rC = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[1]
            rO = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[2]
            rN = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[3]
            rH = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])

            # compute O-C-N-H torsion angle 
            rad, deg = m.torsion(rO, rC, rN, rH)

            # print 'peptide torsion (deg) ', i, ' = ', deg 
            # check cis 
            if deg < 90 or deg > 270:
                isTrans = False
                print 'CIS peptide bond between atoms ', i, ' torsion (deg) = ', deg

        return isTrans


    def check_CAchirality_wrapper_kwargs(self, coords=None, **kwargs):
        return self.check_CAchirality(coords)

    def check_CAchirality_wrapper(self, energy, coords, **kwargs):
        return self.check_CAchirality(coords)

    def check_CAchirality(self, coords):
        """ 
        Sanity check on the CA to check if it is L of D    
        
        Returns False if the check fails i.e. if any D-amino acid is present          
        
        """
        if not hasattr(self, "CAneighborList"):
            # atom numbers of CA neighbors                
            self.populate_CAneighborList()


            # print 'in check CA chirality'
        import measure

        m = measure.Measure()

        isL = True

        for i in self.CAneighborList:
            atNum = i[0]
            rCA = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[1]
            rC = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[2]
            rCB = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])
            atNum = i[3]
            rN = np.array([coords[3 * atNum], coords[3 * atNum + 1], coords[3 * atNum + 2]])

            # compute improper torsion angle between C-CA-CB and CA-CB-N 
            rad, deg = m.torsion(rC, rCA, rCB, rN)

            # check cis 
            if deg < 180:
                # this condition was found by inspection of structures todo   
                isL = False
                print 'chiral state of CA atom ', i[0], ' is D'
                print 'CA improper torsion (deg) ', i, ' = ', deg

        return isL


    def test_potential(self, pdbfname):
        """ tests amber potential for pdbfname 
        
        Input
        -----
            pdbfname = full path to pdb file
             
        """
        # read a conformation from pdb file
        print 'reading conformation from coords.pdb'
        from simtk.openmm.app import pdbfile as openmmpdb
        from simtk.unit import angstrom as openmm_angstrom

        pdb = openmmpdb.PDBFile(pdbfname)
        coords = pdb.getPositions() / openmm_angstrom
        coords = np.reshape(np.transpose(coords), 3 * len(coords), 1)

        self.potential = self.get_potential()

        e = self.potential.getEnergy(coords)
        print 'Energy (kJ/mol) = '
        print e

        e, g = self.potential.getEnergyGradient(coords)
        gnum = self.potential.NumericalDerivative(coords, eps=1e-6)

        print 'Energy (kJ/mol) = '
        print e
        print 'Analytic Gradient = '
        print g[1:3]
        print 'Numerical Gradient = '
        print gnum[1:3]

        print 'Num vs Analytic Gradient ='
        print np.max(np.abs(gnum - g)), np.max(np.abs(gnum))
        print np.max(np.abs(gnum - g)) / np.max(np.abs(gnum))

    def test_connect(self, database):
        # connect the all minima to the lowest minimum
        minima = database.minima()
        min1 = minima[0]

        for min2 in minima[1:]:
            connect = self.get_double_ended_connect(min1, min2, database)
            connect.connect()

    def test_disconn_graph(self, database):
        from pele.utils.disconnectivity_graph import DisconnectivityGraph
        from pele.landscape import TSGraph
        import matplotlib.pyplot as plt

        graph = TSGraph(database).graph
        dg = DisconnectivityGraph(graph, nlevels=3, center_gmin=True)
        dg.calculate()
        dg.plot()
        plt.show()

    def test_BH_group_rotation(self, db, nsteps, parameters):
        from playground.group_rotation.group_rotation import GroupRotation

        take_step_gr = GroupRotation(parameters)

        self.params.basinhopping["temperature"] = 10.0

        bh = self.get_basinhopping(database=db, takestep=take_step_gr)

        print "Running BH with group rotation ..."
        bh.run(nsteps)

        print "Number of minima found = ", len(db.minima())
        min0 = db.minima()[0]
        print "lowest minimum found has energy = ", min0.energy

    def test_BH(self, db, nsteps):

        self.potential = self.get_potential()

        from pele.takestep import RandomDisplacement, AdaptiveStepsizeTemperature

        takeStepRnd = RandomDisplacement(stepsize=2)
        tsAdaptive = AdaptiveStepsizeTemperature(takeStepRnd, interval=10, verbose=True)

        self.params.basinhopping["temperature"] = 10.0

        # todo - how do you save N lowest?    

        bh = self.get_basinhopping(database=db, takestep=takeStepRnd)
        bh = self.get_basinhopping(database=db, takestep=tsAdaptive)

        print 'Running BH .. '
        bh.run(nsteps)

        print "Number of minima found = ", len(db.minima())
        min0 = db.minima()[0]
        print "lowest minimum found has energy = ", min0.energy


    def test_mindist(self, db):
        m1, m2 = db.minima()[:2]
        mindist = sys.get_mindist()
        dist, c1, c2 = mindist(m1.coords, m2.coords)
        print "distance", dist


class AmberSpawnOPTIM(SpawnOPTIM):
    def __init__(self, coords1, coords2, sys, **kwargs):
        super(AmberSpawnOPTIM, self).__init__(coords1, coords2, **kwargs)
        self.sys = sys

    def write_odata_coords(self, coords, fout):
        pass

    def write_perm_allow(self, fname):
        permallow = self.make_permallow_from_permlist(self.sys.get_permlist())
        with open(fname, "w") as fout:
            fout.write(permallow)

    def write_additional_input_files(self, rundir, coords1, coords2):
        # write start
        with open(rundir + "/start", "w") as fout:
            for xyz in coords1.reshape(-1, 3):
                fout.write("%f %f %f\n" % tuple(xyz))

        # write coords.prmtop and coords.inpcrd
        shutil.copyfile(self.sys.prmtopFname, rundir + "/coords.prmtop")
        shutil.copyfile(self.sys.inpcrdFname, rundir + "/coords.inpcrd")
        min_in = """
STOP
 &cntrl
  imin   = 1,
  ncyc = 1,
  maxcyc = 1,
  igb = 0,
  ntb    = 0,
  cut    = 999.99,
  rgbmax = 25.0,
  ifswitch = 1
 /
"""
        with open(rundir + "/min.in", "w") as fout:
            fout.write(min_in)


    def write_odata(self, fout):
        odatastr = """
DUMPALLPATHS

UPDATES 6000
NEWCONNECT 15 3 2.0 20.0 30 0.5
CHECKCHIRALITY
comment PATH dumps intermediate conformations along the path
PATH 100 1.0D-2
COMMENT NEWNEB 30 500 0.01
NEBK 10.0
comment DUMPNEBXYZ
AMBERIC
comment AMBERSTEP
DIJKSTRA EXP
DUMPALLPATHS
REOPTIMISEENDPOINTS
COMMENT MAXTSENERGY -4770.0
EDIFFTOL  1.0D-4
MAXERISE 1.0D-4 1.0D0
GEOMDIFFTOL  0.05D0
BFGSTS 500 10 100 0.01 100
NOIT
BFGSMIN 1.0D-6
PERMDIST
MAXSTEP  0.1
TRAD     0.2
MAXMAX   0.3
BFGSCONV 1.0D-6
PUSHOFF 0.1
STEPS 800
BFGSSTEPS 2000
MAXBFGS 0.1
NAB start
"""
        fout.write(odatastr)
        fout.write("\n")

# ============================ MAIN ================================ 

if __name__ == "__main__":
    # create new amber system
    sysAmb = AMBERSystem('../../examples/amber/aladipep/coords.prmtop', '../../examples/amber/aladipep/coords.inpcrd')

    # load existing database 
    from pele.storage import Database

    dbcurr = Database(db="../../examples/amber/aladipep/aladipep.db")

    coords = sysAmb.get_random_configuration()
    # aa = sysAmb.get_metric_tensor(coords)

    # ------- TEST gui 
    from pele.gui import run as gr

    gr.run_gui(sysAmb)

    # ------ Test potential 
    sysAmb.test_potential("../../examples/amber/aladipep/coords.pdb")

    # ------ BH 
    nsteps = 100
    sysAmb.test_BH(dbcurr, nsteps)
    exit()

    # ------- Connect runs 
    sysAmb.test_connect(dbcurr)

    # ------- Disconn graph  
    sysAmb.test_disconn_graph(dbcurr)

    # ------- Test mindist  
    sysAmb.test_mindist(dbcurr)
    
