class Production(ProtocolInterface):
""" Production protocol v6
Production protocol for globular and membrane proteins. You can optionally define a flatbottom potential box and
atom constraints for the production run.
An Acemd class object is stored in the Production object which can be used to modify futher options.
For documentation on further options see :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`
Parameters
----------
runtime : float, default=0
Running time of the simulation.
timeunits : str, default='steps'
Units for runtime. Can be 'steps', 'ns' etc.
temperature : float, default=300
Temperature of the thermostat in Kelvin
fb_k : float, default=0
Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5
fb_reference : str, default='none'
Reference selection to use as dynamic center of the flatbottom box.
fb_selection : str, default='none'
Selection of atoms to apply the flatbottom potential
fb_box : list, default=[0, 0, 0, 0, 0, 0]
Position of the flatbottom box in term of the reference center given as [xmin, xmax, ymin, ymax, zmin, zmax]
useconstantratio : bool, default=False
For membrane protein simulations set it to true so that the barostat does not modify the xy aspect ratio.
useconstraints : bool, default=False
Apply constraints to the production simulation, defined by the constraints parameter
constraints : dict, default={}
A dictionary of atomselections and values of the constraint to be applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.
adaptive : bool, default=False
Set to True if making production runs for adaptive sampling.
"""
def __init__(self, _version=2):
super().__init__()
self._version = _version
self._arg(
'acemd',
':class:`Acemd2 <htmd.apps.acemd.Acemd>` or :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`'
' object', 'Acemd class object', None, val.Object([Acemd2, Acemd]))
self._arg('runtime', 'float', 'Running time of the simulation.', 25000,
val.Number(float, '0POS'))
self._arg('timeunits', 'str',
'Units for runtime. Can be \'steps\', \'ns\' etc.', 'steps',
val.String())
self._arg('temperature', 'float',
'Temperature of the thermostat in Kelvin', 300,
val.Number(float, 'ANY'))
self._arg(
'fb_k', 'float',
'Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5',
0, val.Number(float, 'ANY'))
self._arg(
'fb_reference', 'str',
'Reference selection to use as dynamic center of the flatbottom box.',
'none', val.String())
self._arg('fb_selection', 'str',
'Selection of atoms to apply the flatbottom potential',
'none', val.String())
self._arg(
'fb_box',
'list',
'Position of the flatbottom box in term of the reference center given as '
'[xmin, xmax, ymin, ymax, zmin, zmax]', [0, 0, 0, 0, 0, 0],
val.Number(float, 'ANY'),
nargs=6)
self._arg(
'useconstantratio', 'bool',
'For membrane protein simulations set it to true so that the barostat '
'does not modify the xy aspect ratio.', False, val.Boolean())
self._arg(
'useconstraints', 'bool',
'Apply constraints to the production simulation, defined by the '
'constraints parameter', False, val.Boolean())
self._arg(
'constraints', 'dict',
'A dictionary of atomselections and values of the constraint to be '
'applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.',
{}, val.Dictionary(key_type=str))
self._arg(
'adaptive', 'bool',
'Set to True if making production runs for adaptive sampling.',
False, val.Boolean())
self._arg(
'restraints',
'list',
'A list of restraint objects. Only works with {}(_version=3),'
'see :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and'
':class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`'
')'.format(self.__class__.__name__),
None,
val.Object(_Restraint),
nargs='*')
if self._version == 2:
self.acemd = Acemd2()
self.acemd.binindex = None
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.temperature = None
self.acemd.restart = 'on'
self.acemd.restartfreq = '5000'
self.acemd.outputname = 'output'
self.acemd.xtcfile = 'output.xtc'
self.acemd.xtcfreq = '25000'
self.acemd.timestep = '4'
self.acemd.rigidbonds = 'all'
self.acemd.hydrogenscale = '4'
self.acemd.switching = 'on'
self.acemd.switchdist = '7.5'
self.acemd.cutoff = '9'
self.acemd.exclude = 'scaled1-4'
self.acemd.scaling14 = '1.0'
self.acemd.langevin = 'on'
self.acemd.langevintemp = None
self.acemd.langevindamping = '0.1'
self.acemd.pme = 'on'
self.acemd.pmegridspacing = '1.0'
self.acemd.fullelectfrequency = '2'
self.acemd.energyfreq = '5000'
self.acemd.consref = None
self.acemd.run = '$numsteps'
self.acemd.TCL = ('''
set numsteps {NUMSTEPS}
set fb_refindex {{ {REFINDEX} }}
set fb_selindex {{ {SELINDEX} }}
set fb_box {{ {BOX} }}
set fb_K {KCONST}
#
''', '''
proc flatbot1d {x xm xM fb_K} {
set f 0
if {$x < $xm} {
set f [expr $fb_K*[expr $xm-$x]]
}
if {$x > $xM} {
set f [expr $fb_K*[expr $xM-$x]]
}
return $f
}
proc calcforces_init {} {
global ref sel fb_refindex fb_selindex
berendsenpressure off
set ref [addgroup $fb_refindex]
set sel [addgroup $fb_selindex]
}
proc calcforces {} {
global ref sel fb_K fb_box
loadcoords coords
##FLATBOTTOM
if {$fb_K>0} {
set r0 $coords($ref)
set r1 $coords($sel)
set dr [vecsub $r1 $r0]
set fx [flatbot1d [lindex $dr 0] [lindex $fb_box 0] [lindex $fb_box 1] $fb_K]
set fy [flatbot1d [lindex $dr 1] [lindex $fb_box 2] [lindex $fb_box 3] $fb_K]
set fz [flatbot1d [lindex $dr 2] [lindex $fb_box 4] [lindex $fb_box 5] $fb_K]
#print "dr: $dr fx: $fx fy: $fy fz: $fz"
addforce $sel [list $fx $fy $fz]
}
}
proc calcforces_endstep { } { }
''')
elif self._version == 3:
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = 'on'
self.acemd.trajectoryfile = 'output.xtc'
self.acemd.trajectoryfreq = 25000
self.acemd.timestep = 4
self.acemd.switching = 'on'
self.acemd.switchdist = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = 'on'
self.acemd.thermostatdamping = 0.1
self.acemd.pme = 'on'
else:
raise ValueError(
'_version can not be {}. Choose either 2 or 3.'.format(
self._version))
def _findFiles(self, inputdir):
# Tries to find default files if the given don't exist
defaults = {
'coordinates': ('structure.pdb', ),
'structure': ('structure.psf', 'structure.prmtop'),
'parameters': ('parameters', 'structure.prmtop')
}
for field in defaults:
userval = self.acemd.__dict__[field]
if userval is not None and not os.path.exists(
os.path.join(inputdir, userval)):
raise RuntimeError(
'Could not locate file {} set by the user for argument '
'Production.acemd.{}'.format(
os.path.join(inputdir, userval), field))
if self.acemd.__dict__[field] is None:
for val in defaults[field]:
if os.path.exists(os.path.join(inputdir, val)):
self.acemd.__dict__[field] = val
break
if userval is not None and self.acemd.__dict__[
field] is not None and self.acemd.__dict__[
field] != userval:
logger.warning(
'Could not locate structure file {}. Using {} instead.'.
format(os.path.join(inputdir, userval),
os.path.join(inputdir, self.acemd.__dict__[field])))
elif self.acemd.__dict__[field] is None:
raise RuntimeError(
'Could not locate any {f:} file in {i:}. '
'Please set the Production.acemd.{f:} property to '
'point to the {f:} file'.format(f=field, i=inputdir))
if self._version == 2:
if self.useconstraints and self.acemd.consref is None:
self.acemd.consref = self.acemd.coordinates
def _amberFixes(self):
# AMBER specific fixes
if self.acemd.structure.endswith('.prmtop'):
self.acemd.parmfile = self.acemd.parameters
self.acemd.parameters = None
if self._version == 2:
self.acemd.scaling14 = '0.8333333'
self.acemd.amber = 'on'
def _fb_potential2restraints(self, inputdir):
from moleculekit.molecule import Molecule
restraints = list()
fb_box = np.array(self.fb_box)
# convert fb_box to width
width = list(
np.concatenate(
np.diff(np.array([fb_box[::2], fb_box[1::2]]), axis=0)))
# If fb_box is not symmetrical
if not np.all(fb_box[::2] == -fb_box[1::2]):
# convert fb_box and fb_reference to fbcentre and width
mol = Molecule(os.path.join(inputdir, self.acemd.structure))
mol.read(os.path.join(inputdir, self.acemd.coordinates))
fb_refcentre = mol.get(
'coords', sel=self.fb_reference).mean(axis=0).squeeze()
fbcentre = list(
np.around(
np.mean(np.array([fb_box[::2], fb_box[1::2]]), axis=0) +
fb_refcentre, 3))
restraints.append(
GroupRestraint(self.fb_selection,
width, [(self.fb_k, 0)],
fbcentre=fbcentre))
else:
restraints.append(
GroupRestraint(self.fb_selection,
width, [(self.fb_k, 0)],
fbcentresel=self.fb_reference))
return restraints
def _constraints2restraints(self):
restraints = list()
for constr in sorted(self.constraints):
restraints.append(
AtomRestraint(constr, 0, [(self.constraints[constr], 0)]))
return restraints
def write(self, inputdir, outputdir):
""" Writes the production protocol and files into a folder.
Parameters
----------
inputdir : str
Path to a directory containing the files produced by a equilibration process.
outputdir : str
Directory where to write the production setup files.
"""
from moleculekit.molecule import Molecule
# Do version consistency check
if (self._version == 2 and not isinstance(self.acemd, Acemd2)) and \
(self._version == 3 and not isinstance(self.acemd, Acemd)):
raise RuntimeError(
'Acemd object version ({}) inconsistent with protocol version at instantiation '
'({})'.format(type(self.acemd), self._version))
self._findFiles(inputdir)
self._amberFixes()
if self._version == 2:
self.acemd.temperature = str(self.temperature)
self.acemd.langevintemp = str(self.temperature)
elif self._version == 3:
self.acemd.temperature = self.temperature
self.acemd.thermostattemp = self.temperature
from htmd.units import convert
numsteps = convert(self.timeunits,
'timesteps',
self.runtime,
timestep=self.acemd.timestep)
if self._version == 3:
self.acemd.run = str(numsteps)
pdbfile = os.path.join(inputdir, self.acemd.coordinates)
inmol = Molecule(pdbfile)
if np.any(inmol.atomselect('lipids')) and not self.useconstantratio:
logger.warning(
'Lipids detected in input structure. We highly recommend setting useconstantratio=True '
'for membrane simulations.')
if self._version == 2:
if self.restraints:
raise RuntimeWarning(
'restraints are only available on {}(_version=3)'.format(
self.__class__.__name__))
if self.fb_k > 0: # use TCL only for flatbottom
self.acemd.tclforces = 'on'
if isinstance(self.acemd.TCL, tuple):
tcl = list(self.acemd.TCL)
tcl[0] = tcl[0].format(
NUMSTEPS=numsteps,
TEMPERATURE=self.temperature,
KCONST=self.fb_k,
REFINDEX=' '.join(
map(str, inmol.get('index', self.fb_reference))),
SELINDEX=' '.join(
map(str, inmol.get('index', self.fb_selection))),
BOX=' '.join(map(str, self.fb_box)))
self.acemd.TCL = tcl[0] + tcl[1]
else:
logger.warning(
'{} default TCL was already formatted.'.format(
self.__class__.__name__))
else:
self.acemd.TCL = 'set numsteps {NUMSTEPS}\n'.format(
NUMSTEPS=numsteps)
if self.useconstraints:
# Turn on constraints
self.acemd.constraints = 'on'
self.acemd.constraintscaling = '1.0'
else:
if len(self.constraints) != 0:
logger.warning(
'You have setup constraints to {} but constraints are turned off. '
'If you want to use constraints, define '
'useconstraints=True'.format(self.constraints))
elif self._version == 3:
if self.restraints is not None:
logger.info(
'Using user-provided restraints and ignoring constraints and fb_potential'
)
self.acemd.restraints = self.restraints
else:
restraints = list()
if self.fb_k > 0:
logger.warning(
'Converting fb_potential to restraints. This is a convenience '
'functional conversion. We recommend start using restraints with '
'{}(_version=3)'.format(self.__class__.__name__))
restraints += self._fb_potential2restraints(inputdir)
if self.useconstraints:
logger.warning(
'Converting constraints to restraints. This is a convenience '
'functional conversion. We recommend start using restraints with '
'{}(_version=3)'.format(self.__class__.__name__))
restraints += self._constraints2restraints()
else:
if len(self.constraints) != 0:
logger.warning(
'You have setup constraints to {} but constraints are turned off. '
'If you want to use constraints, define '
'useconstraints=True'.format(self.constraints))
if len(restraints) != 0:
self.acemd.restraints = restraints
if self.useconstantratio:
self.acemd.useconstantratio = 'on'
if self.adaptive:
self.acemd.binvelocities = None
self.acemd.setup(inputdir, outputdir, overwrite=True)
if self._version == 2:
# Adding constraints by writing them to the consref file
if self.useconstraints:
inconsreffile = os.path.join(inputdir, self.acemd.consref)
consrefmol = Molecule(inconsreffile)
consrefmol.set('occupancy', 0)
consrefmol.set('beta', 0)
if len(self.constraints) == 0:
raise RuntimeError(
'You have set the production to use constraints (useconstraints=True), but have '
'not defined any constraints (constraints={}).')
else:
for sel in self.constraints:
consrefmol.set('beta', self.constraints[sel], sel)
outconsreffile = os.path.join(outputdir, self.acemd.consref)
consrefmol.write(outconsreffile)
def addConstraint(self, atomselect, factor=1):
""" Convenience function for adding a new constraint to existing constraints.
Parameters
----------
atomselect : str
Atom selection of atoms we want to constrain
factor : float
The scaling factor of the constraints applied to the atoms
Example
-------
>>> eq.addConstraint('chain X', 0.3)
"""
self.constraints[atomselect] = factor
def __init__(self, _version=2):
super().__init__()
self._version = _version
self._arg(
'acemd',
':class:`Acemd2 <htmd.apps.acemd.Acemd>` or :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`'
' object', 'Acemd class object', None, val.Object([Acemd2, Acemd]))
self._arg('runtime', 'float', 'Running time of the simulation.', 25000,
val.Number(float, '0POS'))
self._arg('timeunits', 'str',
'Units for runtime. Can be \'steps\', \'ns\' etc.', 'steps',
val.String())
self._arg('temperature', 'float',
'Temperature of the thermostat in Kelvin', 300,
val.Number(float, 'ANY'))
self._arg(
'fb_k', 'float',
'Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5',
0, val.Number(float, 'ANY'))
self._arg(
'fb_reference', 'str',
'Reference selection to use as dynamic center of the flatbottom box.',
'none', val.String())
self._arg('fb_selection', 'str',
'Selection of atoms to apply the flatbottom potential',
'none', val.String())
self._arg(
'fb_box',
'list',
'Position of the flatbottom box in term of the reference center given as '
'[xmin, xmax, ymin, ymax, zmin, zmax]', [0, 0, 0, 0, 0, 0],
val.Number(float, 'ANY'),
nargs=6)
self._arg(
'useconstantratio', 'bool',
'For membrane protein simulations set it to true so that the barostat '
'does not modify the xy aspect ratio.', False, val.Boolean())
self._arg(
'useconstraints', 'bool',
'Apply constraints to the production simulation, defined by the '
'constraints parameter', False, val.Boolean())
self._arg(
'constraints', 'dict',
'A dictionary of atomselections and values of the constraint to be '
'applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.',
{}, val.Dictionary(key_type=str))
self._arg(
'adaptive', 'bool',
'Set to True if making production runs for adaptive sampling.',
False, val.Boolean())
self._arg(
'restraints',
'list',
'A list of restraint objects. Only works with {}(_version=3),'
'see :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and'
':class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`'
')'.format(self.__class__.__name__),
None,
val.Object(_Restraint),
nargs='*')
if self._version == 2:
self.acemd = Acemd2()
self.acemd.binindex = None
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.temperature = None
self.acemd.restart = 'on'
self.acemd.restartfreq = '5000'
self.acemd.outputname = 'output'
self.acemd.xtcfile = 'output.xtc'
self.acemd.xtcfreq = '25000'
self.acemd.timestep = '4'
self.acemd.rigidbonds = 'all'
self.acemd.hydrogenscale = '4'
self.acemd.switching = 'on'
self.acemd.switchdist = '7.5'
self.acemd.cutoff = '9'
self.acemd.exclude = 'scaled1-4'
self.acemd.scaling14 = '1.0'
self.acemd.langevin = 'on'
self.acemd.langevintemp = None
self.acemd.langevindamping = '0.1'
self.acemd.pme = 'on'
self.acemd.pmegridspacing = '1.0'
self.acemd.fullelectfrequency = '2'
self.acemd.energyfreq = '5000'
self.acemd.consref = None
self.acemd.run = '$numsteps'
self.acemd.TCL = ('''
set numsteps {NUMSTEPS}
set fb_refindex {{ {REFINDEX} }}
set fb_selindex {{ {SELINDEX} }}
set fb_box {{ {BOX} }}
set fb_K {KCONST}
#
''', '''
proc flatbot1d {x xm xM fb_K} {
set f 0
if {$x < $xm} {
set f [expr $fb_K*[expr $xm-$x]]
}
if {$x > $xM} {
set f [expr $fb_K*[expr $xM-$x]]
}
return $f
}
proc calcforces_init {} {
global ref sel fb_refindex fb_selindex
berendsenpressure off
set ref [addgroup $fb_refindex]
set sel [addgroup $fb_selindex]
}
proc calcforces {} {
global ref sel fb_K fb_box
loadcoords coords
##FLATBOTTOM
if {$fb_K>0} {
set r0 $coords($ref)
set r1 $coords($sel)
set dr [vecsub $r1 $r0]
set fx [flatbot1d [lindex $dr 0] [lindex $fb_box 0] [lindex $fb_box 1] $fb_K]
set fy [flatbot1d [lindex $dr 1] [lindex $fb_box 2] [lindex $fb_box 3] $fb_K]
set fz [flatbot1d [lindex $dr 2] [lindex $fb_box 4] [lindex $fb_box 5] $fb_K]
#print "dr: $dr fx: $fx fy: $fy fz: $fz"
addforce $sel [list $fx $fy $fz]
}
}
proc calcforces_endstep { } { }
''')
elif self._version == 3:
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = 'on'
self.acemd.trajectoryfile = 'output.xtc'
self.acemd.trajectoryfreq = 25000
self.acemd.timestep = 4
self.acemd.switching = 'on'
self.acemd.switchdist = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = 'on'
self.acemd.thermostatdamping = 0.1
self.acemd.pme = 'on'
else:
raise ValueError(
'_version can not be {}. Choose either 2 or 3.'.format(
self._version))
class Production(ProtocolInterface):
""" Production protocol v6
Production protocol for globular and membrane proteins. You can optionally define a flatbottom potential box and
atom constraints for the production run.
An Acemd class object is stored in the Production object which can be used to modify futher options.
For documentation on further options see :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`
Parameters
----------
runtime : float, default=0
Running time of the simulation.
timeunits : str, default='steps'
Units for runtime. Can be 'steps', 'ns' etc.
temperature : float, default=300
Temperature of the thermostat in Kelvin
fb_k : float, default=0
Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5
fb_reference : str, default='none'
Reference selection to use as dynamic center of the flatbottom box.
fb_selection : str, default='none'
Selection of atoms to apply the flatbottom potential
fb_box : list, default=[0, 0, 0, 0, 0, 0]
Position of the flatbottom box in term of the reference center given as [xmin, xmax, ymin, ymax, zmin, zmax]
useconstantratio : bool, default=False
For membrane protein simulations set it to true so that the barostat does not modify the xy aspect ratio.
useconstraints : bool, default=False
Apply constraints to the production simulation, defined by the constraints parameter
constraints : dict, default={}
A dictionary of atomselections and values of the constraint to be applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.
adaptive : bool, default=False
Set to True if making production runs for adaptive sampling.
"""
def __init__(self, _version=2):
super().__init__()
self._version = _version
self._arg('acemd', ':class:`Acemd2 <htmd.apps.acemd.Acemd>` or :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`'
' object', 'Acemd class object', None, val.Object([Acemd2, Acemd]))
self._arg('runtime', 'float', 'Running time of the simulation.', 25000, val.Number(float, '0POS'))
self._arg('timeunits', 'str', 'Units for runtime. Can be \'steps\', \'ns\' etc.', 'steps', val.String())
self._arg('temperature', 'float', 'Temperature of the thermostat in Kelvin', 300, val.Number(float, 'ANY'))
self._arg('fb_k', 'float', 'Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5', 0,
val.Number(float, 'ANY'))
self._arg('fb_reference', 'str', 'Reference selection to use as dynamic center of the flatbottom box.',
'none', val.String())
self._arg('fb_selection', 'str', 'Selection of atoms to apply the flatbottom potential', 'none', val.String())
self._arg('fb_box', 'list', 'Position of the flatbottom box in term of the reference center given as '
'[xmin, xmax, ymin, ymax, zmin, zmax]',
[0, 0, 0, 0, 0, 0], val.Number(float, 'ANY'), nargs=6)
self._arg('useconstantratio', 'bool', 'For membrane protein simulations set it to true so that the barostat '
'does not modify the xy aspect ratio.', False, val.Boolean())
self._arg('useconstraints', 'bool', 'Apply constraints to the production simulation, defined by the '
'constraints parameter', False, val.Boolean())
self._arg('constraints', 'dict', 'A dictionary of atomselections and values of the constraint to be '
'applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.', {},
val.Dictionary(key_type=str))
self._arg('adaptive', 'bool', 'Set to True if making production runs for adaptive sampling.', False,
val.Boolean())
self._arg('restraints', 'list', 'A list of restraint objects. Only works with {}(_version=3),'
'see :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and'
':class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`'
')'.format(self.__class__.__name__), None, val.Object(_Restraint), nargs='*')
if self._version == 2:
self.acemd = Acemd2()
self.acemd.binindex = None
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.temperature = None
self.acemd.restart = 'on'
self.acemd.restartfreq = '5000'
self.acemd.outputname = 'output'
self.acemd.xtcfile = 'output.xtc'
self.acemd.xtcfreq = '25000'
self.acemd.timestep = '4'
self.acemd.rigidbonds = 'all'
self.acemd.hydrogenscale = '4'
self.acemd.switching = 'on'
self.acemd.switchdist = '7.5'
self.acemd.cutoff = '9'
self.acemd.exclude = 'scaled1-4'
self.acemd.scaling14 = '1.0'
self.acemd.langevin = 'on'
self.acemd.langevintemp = None
self.acemd.langevindamping = '0.1'
self.acemd.pme = 'on'
self.acemd.pmegridspacing = '1.0'
self.acemd.fullelectfrequency = '2'
self.acemd.energyfreq = '5000'
self.acemd.consref = None
self.acemd.run = '$numsteps'
self.acemd.TCL = ('''
set numsteps {NUMSTEPS}
set fb_refindex {{ {REFINDEX} }}
set fb_selindex {{ {SELINDEX} }}
set fb_box {{ {BOX} }}
set fb_K {KCONST}
#
''',
'''
proc flatbot1d {x xm xM fb_K} {
set f 0
if {$x < $xm} {
set f [expr $fb_K*[expr $xm-$x]]
}
if {$x > $xM} {
set f [expr $fb_K*[expr $xM-$x]]
}
return $f
}
proc calcforces_init {} {
global ref sel fb_refindex fb_selindex
berendsenpressure off
set ref [addgroup $fb_refindex]
set sel [addgroup $fb_selindex]
}
proc calcforces {} {
global ref sel fb_K fb_box
loadcoords coords
##FLATBOTTOM
if {$fb_K>0} {
set r0 $coords($ref)
set r1 $coords($sel)
set dr [vecsub $r1 $r0]
set fx [flatbot1d [lindex $dr 0] [lindex $fb_box 0] [lindex $fb_box 1] $fb_K]
set fy [flatbot1d [lindex $dr 1] [lindex $fb_box 2] [lindex $fb_box 3] $fb_K]
set fz [flatbot1d [lindex $dr 2] [lindex $fb_box 4] [lindex $fb_box 5] $fb_K]
#print "dr: $dr fx: $fx fy: $fy fz: $fz"
addforce $sel [list $fx $fy $fz]
}
}
proc calcforces_endstep { } { }
''')
elif self._version == 3:
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = 'on'
self.acemd.trajectoryfile = 'output.xtc'
self.acemd.trajectoryfreq = 25000
self.acemd.timestep = 4
self.acemd.switching = 'on'
self.acemd.switchdist = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = 'on'
self.acemd.thermostatdamping = 0.1
self.acemd.pme = 'on'
else:
raise ValueError('_version can not be {}. Choose either 2 or 3.'.format(self._version))
def _findFiles(self, inputdir):
# Tries to find default files if the given don't exist
defaults = {'coordinates': ('structure.pdb',),
'structure': ('structure.psf', 'structure.prmtop'),
'parameters': ('parameters', 'structure.prmtop')}
for field in defaults:
userval = self.acemd.__dict__[field]
if userval is not None and not os.path.exists(os.path.join(inputdir, userval)):
raise RuntimeError('Could not locate file {} set by the user for argument '
'Production.acemd.{}'.format(os.path.join(inputdir, userval), field))
if self.acemd.__dict__[field] is None:
for val in defaults[field]:
if os.path.exists(os.path.join(inputdir, val)):
self.acemd.__dict__[field] = val
break
if userval is not None and self.acemd.__dict__[field] is not None and self.acemd.__dict__[field] != userval:
logger.warning('Could not locate structure file {}. Using {} instead.'.format(
os.path.join(inputdir, userval), os.path.join(inputdir, self.acemd.__dict__[field])
))
elif self.acemd.__dict__[field] is None:
raise RuntimeError('Could not locate any {f:} file in {i:}. '
'Please set the Production.acemd.{f:} property to '
'point to the {f:} file'.format(f=field, i=inputdir))
if self._version == 2:
if self.useconstraints and self.acemd.consref is None:
self.acemd.consref = self.acemd.coordinates
def _amberFixes(self):
# AMBER specific fixes
if self.acemd.structure.endswith('.prmtop'):
self.acemd.parmfile = self.acemd.parameters
self.acemd.parameters = None
if self._version == 2:
self.acemd.scaling14 = '0.8333333'
self.acemd.amber = 'on'
def _fb_potential2restraints(self, inputdir):
from htmd.molecule.molecule import Molecule
restraints = list()
fb_box = np.array(self.fb_box)
# convert fb_box to width
width = list(np.concatenate(np.diff(np.array([fb_box[::2], fb_box[1::2]]), axis=0)))
# If fb_box is not symmetrical
if not np.all(fb_box[::2] == -fb_box[1::2]):
# convert fb_box and fb_reference to fbcentre and width
mol = Molecule(os.path.join(inputdir, self.acemd.structure))
mol.read(os.path.join(inputdir, self.acemd.coordinates))
fb_refcentre = mol.get('coords', sel=self.fb_reference).mean(axis=0).squeeze()
fbcentre = list(np.around(np.mean(np.array([fb_box[::2], fb_box[1::2]]), axis=0) + fb_refcentre, 3))
restraints.append(GroupRestraint(self.fb_selection, width, [(self.fb_k, 0)], fbcentre=fbcentre))
else:
restraints.append(GroupRestraint(self.fb_selection, width, [(self.fb_k, 0)], fbcentresel=self.fb_reference))
return restraints
def _constraints2restraints(self):
restraints = list()
for constr in sorted(self.constraints):
restraints.append(AtomRestraint(constr, 0, [(self.constraints[constr], 0)]))
return restraints
def write(self, inputdir, outputdir):
""" Writes the production protocol and files into a folder.
Parameters
----------
inputdir : str
Path to a directory containing the files produced by a equilibration process.
outputdir : str
Directory where to write the production setup files.
"""
from htmd.molecule.molecule import Molecule
# Do version consistency check
if (self._version == 2 and not isinstance(self.acemd, Acemd2)) and \
(self._version == 3 and not isinstance(self.acemd, Acemd)):
raise RuntimeError('Acemd object version ({}) inconsistent with protocol version at instantiation '
'({})'.format(type(self.acemd), self._version))
self._findFiles(inputdir)
self._amberFixes()
if self._version == 2:
self.acemd.temperature = str(self.temperature)
self.acemd.langevintemp = str(self.temperature)
elif self._version == 3:
self.acemd.temperature = self.temperature
self.acemd.thermostattemp = self.temperature
from htmd.units import convert
numsteps = convert(self.timeunits, 'timesteps', self.runtime, timestep=self.acemd.timestep)
if self._version == 3:
self.acemd.run = str(numsteps)
pdbfile = os.path.join(inputdir, self.acemd.coordinates)
inmol = Molecule(pdbfile)
if np.any(inmol.atomselect('lipids')) and not self.useconstantratio:
logger.warning('Lipids detected in input structure. We highly recommend setting useconstantratio=True '
'for membrane simulations.')
if self._version == 2:
if self.restraints:
raise RuntimeWarning('restraints are only available on {}(_version=3)'.format(self.__class__.__name__))
if self.fb_k > 0: # use TCL only for flatbottom
self.acemd.tclforces = 'on'
if isinstance(self.acemd.TCL, tuple):
tcl = list(self.acemd.TCL)
tcl[0] = tcl[0].format(NUMSTEPS=numsteps, TEMPERATURE=self.temperature, KCONST=self.fb_k,
REFINDEX=' '.join(map(str, inmol.get('index', self.fb_reference))),
SELINDEX=' '.join(map(str, inmol.get('index', self.fb_selection))),
BOX=' '.join(map(str, self.fb_box)))
self.acemd.TCL = tcl[0] + tcl[1]
else:
logger.warning('{} default TCL was already formatted.'.format(self.__class__.__name__))
else:
self.acemd.TCL = 'set numsteps {NUMSTEPS}\n'.format(NUMSTEPS=numsteps)
if self.useconstraints:
# Turn on constraints
self.acemd.constraints = 'on'
self.acemd.constraintscaling = '1.0'
else:
if len(self.constraints) != 0:
logger.warning('You have setup constraints to {} but constraints are turned off. '
'If you want to use constraints, define '
'useconstraints=True'.format(self.constraints))
elif self._version == 3:
if self.restraints is not None:
logger.info('Using user-provided restraints and ignoring constraints and fb_potential')
self.acemd.restraints = self.restraints
else:
restraints = list()
if self.fb_k > 0:
logger.warning('Converting fb_potential to restraints. This is a convenience '
'functional conversion. We recommend start using restraints with '
'{}(_version=3)'.format(self.__class__.__name__))
restraints += self._fb_potential2restraints(inputdir)
if self.useconstraints:
logger.warning('Converting constraints to restraints. This is a convenience '
'functional conversion. We recommend start using restraints with '
'{}(_version=3)'.format(self.__class__.__name__))
restraints += self._constraints2restraints()
else:
if len(self.constraints) != 0:
logger.warning('You have setup constraints to {} but constraints are turned off. '
'If you want to use constraints, define '
'useconstraints=True'.format(self.constraints))
if len(restraints) != 0:
self.acemd.restraints = restraints
if self.useconstantratio:
self.acemd.useconstantratio = 'on'
if self.adaptive:
self.acemd.binvelocities = None
self.acemd.setup(inputdir, outputdir, overwrite=True)
if self._version == 2:
# Adding constraints by writing them to the consref file
if self.useconstraints:
inconsreffile = os.path.join(inputdir, self.acemd.consref)
consrefmol = Molecule(inconsreffile)
consrefmol.set('occupancy', 0)
consrefmol.set('beta', 0)
if len(self.constraints) == 0:
raise RuntimeError('You have set the production to use constraints (useconstraints=True), but have '
'not defined any constraints (constraints={}).')
else:
for sel in self.constraints:
consrefmol.set('beta', self.constraints[sel], sel)
outconsreffile = os.path.join(outputdir, self.acemd.consref)
consrefmol.write(outconsreffile)
def addConstraint(self, atomselect, factor=1):
""" Convenience function for adding a new constraint to existing constraints.
Parameters
----------
atomselect : str
Atom selection of atoms we want to constrain
factor : float
The scaling factor of the constraints applied to the atoms
Example
-------
>>> eq.addConstraint('chain X', 0.3)
"""
self.constraints[atomselect] = factor
def __init__(self, _version=2):
super().__init__()
self._version = _version
self._arg('acemd', ':class:`Acemd2 <htmd.apps.acemd.Acemd>` or :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`'
' object', 'Acemd class object', None, val.Object([Acemd2, Acemd]))
self._arg('runtime', 'float', 'Running time of the simulation.', 25000, val.Number(float, '0POS'))
self._arg('timeunits', 'str', 'Units for runtime. Can be \'steps\', \'ns\' etc.', 'steps', val.String())
self._arg('temperature', 'float', 'Temperature of the thermostat in Kelvin', 300, val.Number(float, 'ANY'))
self._arg('fb_k', 'float', 'Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5', 0,
val.Number(float, 'ANY'))
self._arg('fb_reference', 'str', 'Reference selection to use as dynamic center of the flatbottom box.',
'none', val.String())
self._arg('fb_selection', 'str', 'Selection of atoms to apply the flatbottom potential', 'none', val.String())
self._arg('fb_box', 'list', 'Position of the flatbottom box in term of the reference center given as '
'[xmin, xmax, ymin, ymax, zmin, zmax]',
[0, 0, 0, 0, 0, 0], val.Number(float, 'ANY'), nargs=6)
self._arg('useconstantratio', 'bool', 'For membrane protein simulations set it to true so that the barostat '
'does not modify the xy aspect ratio.', False, val.Boolean())
self._arg('useconstraints', 'bool', 'Apply constraints to the production simulation, defined by the '
'constraints parameter', False, val.Boolean())
self._arg('constraints', 'dict', 'A dictionary of atomselections and values of the constraint to be '
'applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.', {},
val.Dictionary(key_type=str))
self._arg('adaptive', 'bool', 'Set to True if making production runs for adaptive sampling.', False,
val.Boolean())
self._arg('restraints', 'list', 'A list of restraint objects. Only works with {}(_version=3),'
'see :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and'
':class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`'
')'.format(self.__class__.__name__), None, val.Object(_Restraint), nargs='*')
if self._version == 2:
self.acemd = Acemd2()
self.acemd.binindex = None
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.temperature = None
self.acemd.restart = 'on'
self.acemd.restartfreq = '5000'
self.acemd.outputname = 'output'
self.acemd.xtcfile = 'output.xtc'
self.acemd.xtcfreq = '25000'
self.acemd.timestep = '4'
self.acemd.rigidbonds = 'all'
self.acemd.hydrogenscale = '4'
self.acemd.switching = 'on'
self.acemd.switchdist = '7.5'
self.acemd.cutoff = '9'
self.acemd.exclude = 'scaled1-4'
self.acemd.scaling14 = '1.0'
self.acemd.langevin = 'on'
self.acemd.langevintemp = None
self.acemd.langevindamping = '0.1'
self.acemd.pme = 'on'
self.acemd.pmegridspacing = '1.0'
self.acemd.fullelectfrequency = '2'
self.acemd.energyfreq = '5000'
self.acemd.consref = None
self.acemd.run = '$numsteps'
self.acemd.TCL = ('''
set numsteps {NUMSTEPS}
set fb_refindex {{ {REFINDEX} }}
set fb_selindex {{ {SELINDEX} }}
set fb_box {{ {BOX} }}
set fb_K {KCONST}
#
''',
'''
proc flatbot1d {x xm xM fb_K} {
set f 0
if {$x < $xm} {
set f [expr $fb_K*[expr $xm-$x]]
}
if {$x > $xM} {
set f [expr $fb_K*[expr $xM-$x]]
}
return $f
}
proc calcforces_init {} {
global ref sel fb_refindex fb_selindex
berendsenpressure off
set ref [addgroup $fb_refindex]
set sel [addgroup $fb_selindex]
}
proc calcforces {} {
global ref sel fb_K fb_box
loadcoords coords
##FLATBOTTOM
if {$fb_K>0} {
set r0 $coords($ref)
set r1 $coords($sel)
set dr [vecsub $r1 $r0]
set fx [flatbot1d [lindex $dr 0] [lindex $fb_box 0] [lindex $fb_box 1] $fb_K]
set fy [flatbot1d [lindex $dr 1] [lindex $fb_box 2] [lindex $fb_box 3] $fb_K]
set fz [flatbot1d [lindex $dr 2] [lindex $fb_box 4] [lindex $fb_box 5] $fb_K]
#print "dr: $dr fx: $fx fy: $fy fz: $fz"
addforce $sel [list $fx $fy $fz]
}
}
proc calcforces_endstep { } { }
''')
elif self._version == 3:
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = 'output.coor'
self.acemd.extendedsystem = 'output.xsc'
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = 'on'
self.acemd.trajectoryfile = 'output.xtc'
self.acemd.trajectoryfreq = 25000
self.acemd.timestep = 4
self.acemd.switching = 'on'
self.acemd.switchdist = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = 'on'
self.acemd.thermostatdamping = 0.1
self.acemd.pme = 'on'
else:
raise ValueError('_version can not be {}. Choose either 2 or 3.'.format(self._version))
def __init__(self, _version=_config["acemdversion"]):
if _version == 2:
raise RuntimeError("Equilibration v3 only supports _version=3")
super().__init__()
self._arg(
"acemd",
":class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>` object",
"Acemd class object",
None,
val.Object([Acemd2, Acemd]),
)
self._arg(
"runtime",
"float",
"Running time of the simulation.",
25000,
val.Number(float, "0POS"),
)
self._arg(
"timeunits",
"str",
"Units for time arguments. Can be 'steps', 'ns' etc.",
"steps",
val.String(),
)
self._arg(
"temperature",
"float",
"Temperature of the thermostat in Kelvin",
300,
val.Number(float, "ANY"),
)
self._arg(
"useconstantratio",
"bool",
"For membrane protein simulations set it to true so that the barostat "
"does not modify the xy aspect ratio.",
False,
val.Boolean(),
)
self._arg(
"restraintsteps",
"int",
"Number of initial steps to apply restraints in units of 4fs. Defaults "
"to half the simulation time.",
None,
val.Number(int, "ANY"),
)
self._arg(
"restraints",
"list",
"A list of restraint objects. If None will apply defaultEquilRestraints decaying over half the runtime. If no restraints are required set to empty list []."
"See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and"
":class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`)",
None,
val.Object(_Restraint),
nargs="*",
)
self.acemd = Acemd()
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = "on"
self.acemd.trajectoryfile = "output.xtc"
self.acemd.trajectoryperiod = 25000
self.acemd.timestep = 4
self.acemd.switching = "on"
self.acemd.switchdistance = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = "on"
self.acemd.thermostatdamping = 1
self.acemd.pme = "on"
self.acemd.barostat = "on"
self.acemd.barostatpressure = 1.01325
self.acemd.minimize = 500
class Equilibration(ProtocolInterface):
"""Equilibration protocol v3
Equilibration protocol for globular and membrane proteins
Supporst extra restraints like a flatbottom potential box to retain a ligand
for example within this box.
Parameters
----------
runtime : float, default=0
Running time of the simulation.
timeunits : str, default='steps'
Units for time arguments. Can be 'steps', 'ns' etc.
temperature : float, default=300
Temperature of the thermostat in Kelvin
restraints : list, default=None
A list of restraint objects. See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and:class:`GroupRestraint<htmd.mdengine.acemd.acemd.GroupRestraint>`)
useconstantratio : bool, default=False
For membrane protein simulations set it to true so that the barostat does not modify the xy aspect ratio.
restraintsteps : int, default=None
Number of initial steps to apply restraints in units of 4fs. Defaults to half the simulation time.
Example
-------
>>> from htmd.protocols.equilibration_v3 import Equilibration
>>> from htmd.mdengine.acemd.acemd import GroupRestraint
>>> md = Equilibration()
>>> md.runtime = 4
>>> md.timeunits = 'ns'
>>> md.temperature = 300
>>> md.useconstantratio = True # only for membrane sims
Use a 10A flat bottom potential to prevent the ligand from diffusing from original position during equilibration
>>> width = np.array([10, 10, 10])
>>> flatbot = GroupRestraint('segname L and noh', width, [(5, '0ns')])
Add also the default restraints for protein
>>> mol = Molecule("./build/structure.pdb")
>>> md.restraints = [flatbot,] + md.defaultEquilRestraints('2ns', mol)
>>> md.write('./build','./equil')
"""
def __init__(self, _version=_config["acemdversion"]):
if _version == 2:
raise RuntimeError("Equilibration v3 only supports _version=3")
super().__init__()
self._arg(
"acemd",
":class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>` object",
"Acemd class object",
None,
val.Object([Acemd2, Acemd]),
)
self._arg(
"runtime",
"float",
"Running time of the simulation.",
25000,
val.Number(float, "0POS"),
)
self._arg(
"timeunits",
"str",
"Units for time arguments. Can be 'steps', 'ns' etc.",
"steps",
val.String(),
)
self._arg(
"temperature",
"float",
"Temperature of the thermostat in Kelvin",
300,
val.Number(float, "ANY"),
)
self._arg(
"useconstantratio",
"bool",
"For membrane protein simulations set it to true so that the barostat "
"does not modify the xy aspect ratio.",
False,
val.Boolean(),
)
self._arg(
"restraintsteps",
"int",
"Number of initial steps to apply restraints in units of 4fs. Defaults "
"to half the simulation time.",
None,
val.Number(int, "ANY"),
)
self._arg(
"restraints",
"list",
"A list of restraint objects. If None will apply defaultEquilRestraints decaying over half the runtime. If no restraints are required set to empty list []."
"See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and"
":class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`)",
None,
val.Object(_Restraint),
nargs="*",
)
self.acemd = Acemd()
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = "on"
self.acemd.trajectoryfile = "output.xtc"
self.acemd.trajectoryperiod = 25000
self.acemd.timestep = 4
self.acemd.switching = "on"
self.acemd.switchdistance = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = "on"
self.acemd.thermostatdamping = 1
self.acemd.pme = "on"
self.acemd.barostat = "on"
self.acemd.barostatpressure = 1.01325
self.acemd.minimize = 500
def _findFiles(self, inputdir):
# Tries to find default files if the given don't exist
defaults = {
"coordinates": ("structure.pdb", ),
"structure": ("structure.psf", "structure.prmtop"),
"parameters": ("parameters", "structure.prmtop"),
}
for field in defaults:
userval = self.acemd.__dict__[field]
if userval is not None and not os.path.exists(
os.path.join(inputdir, userval)):
self.acemd.__dict__[field] = None
if self.acemd.__dict__[field] is None:
for val in defaults[field]:
if os.path.exists(os.path.join(inputdir, val)):
self.acemd.__dict__[field] = val
break
if (userval is not None and self.acemd.__dict__[field] is not None
and self.acemd.__dict__[field] != userval):
logger.warning(
"Could not locate structure file {}. Using {} instead.".
format(
os.path.join(inputdir, userval),
os.path.join(inputdir, self.acemd.__dict__[field]),
))
elif self.acemd.__dict__[field] is None:
raise RuntimeError(
"Could not locate any {f:} file in {i:}. "
"Please set the {name:}.acemd.{f:} property to "
"point to the {f:} file".format(
f=field, i=inputdir, name=self.__class__.__name__))
def _amberFixes(self):
# AMBER specific fixes
if self.acemd.parameters.endswith("structure.prmtop"):
self.acemd.parmfile = self.acemd.parameters
self.acemd.parameters = None
def defaultEquilRestraints(self, decay, mol=None):
"""Get the default equilibration restraints
Parameters
----------
decay : str
The restrains will get scaled to 0 over this much time.
Returns
-------
restraints : list
A list of default protein restraints
Examples
--------
>>> md = Equilibration()
>>> res = md.defaultEquilRestraints('20ns')
"""
caatoms = AtomRestraint("protein and name CA", 0, [(1, 0), (0, decay)])
notcaatoms = AtomRestraint("protein and noh and not name CA", 0,
[(0.1, 0), (0, decay)])
nucleic = AtomRestraint("nucleic and backbone", 0, [(1, 0),
(0, decay)])
nucleicside = AtomRestraint("nucleic and not backbone and noh", 0,
[(0.1, 0), (0, decay)])
restraints = [caatoms, notcaatoms, nucleic, nucleicside]
if mol is not None:
restraints = [
r for r in restraints if mol.atomselect(r.selection).sum()
]
return restraints
def write(self, inputdir, outputdir):
"""Write the equilibration protocol
Writes the equilibration protocol and files into a folder for execution
using files inside the inputdir directory
Parameters
----------
inputdir : str
Path to a directory containing the files produced by a build process.
outputdir : str
Directory where to write the equilibration setup files.
Examples
--------
>>> md = Equilibration()
>>> md.write('./build','./equil')
"""
from moleculekit.molecule import Molecule
self._findFiles(inputdir)
self._amberFixes()
from htmd.units import convert
numsteps = convert(self.timeunits,
"timesteps",
self.runtime,
timestep=self.acemd.timestep)
self.acemd.temperature = self.temperature
self.acemd.thermostattemperature = self.temperature
self.acemd.run = str(numsteps)
pdbfile = os.path.join(inputdir, self.acemd.coordinates)
inmol = Molecule(pdbfile)
from htmd.builder.builder import detectCisPeptideBonds
detectCisPeptideBonds(inmol)
if np.any(inmol.atomselect("lipids")) and not self.useconstantratio:
logger.warning(
"Lipids detected in input structure. We highly recommend setting useconstantratio=True "
"for membrane simulations.")
if self.restraintsteps is None:
constrsteps = int(numsteps / 2)
else:
constrsteps = int(self.restraintsteps)
if self.restraints is not None:
self.acemd.restraints = self.restraints
else:
self.acemd.restraints = self.defaultEquilRestraints(constrsteps,
mol=inmol)
if self.acemd.boxsize is None and self.acemd.extendedsystem is None:
coords = inmol.get("coords", sel="water")
if coords.size == 0: # It's a vacuum simulation
coords = inmol.get("coords", sel="all")
dim = np.max(coords, axis=0) - np.min(coords, axis=0)
dim += 12.0
else:
dim = np.max(coords, axis=0) - np.min(coords, axis=0)
self.acemd.boxsize = "{} {} {}".format(dim[0], dim[1], dim[2])
if self.useconstantratio:
self.acemd.useconstantratio = "on"
self.acemd.setup(inputdir, outputdir, overwrite=True)
def __init__(self):
super().__init__()
self._arg(
"acemd",
":class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`"
" object",
"Acemd class object",
None,
val.Object(Acemd),
)
self._arg(
"runtime",
"float",
"Running time of the simulation.",
25000,
val.Number(float, "0POS"),
)
self._arg(
"timeunits",
"str",
"Units for runtime. Can be 'steps', 'ns' etc.",
"steps",
val.String(),
)
self._arg(
"temperature",
"float",
"Temperature of the thermostat in Kelvin",
300,
val.Number(float, "ANY"),
)
self._arg(
"fb_k",
"float",
"Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5",
0,
val.Number(float, "ANY"),
)
self._arg(
"fb_reference",
"str",
"Reference selection to use as dynamic center of the flatbottom box.",
"none",
val.String(),
)
self._arg(
"fb_selection",
"str",
"Selection of atoms to apply the flatbottom potential",
"none",
val.String(),
)
self._arg(
"fb_box",
"list",
"Position of the flatbottom box in term of the reference center given as "
"[xmin, xmax, ymin, ymax, zmin, zmax]",
[0, 0, 0, 0, 0, 0],
val.Number(float, "ANY"),
nargs=6,
)
self._arg(
"useconstantratio",
"bool",
"For membrane protein simulations set it to true so that the barostat "
"does not modify the xy aspect ratio.",
False,
val.Boolean(),
)
self._arg(
"useconstraints",
"bool",
"Apply constraints to the production simulation, defined by the "
"constraints parameter",
False,
val.Boolean(),
)
self._arg(
"constraints",
"dict",
"A dictionary of atomselections and values of the constraint to be "
"applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.",
{},
val.Dictionary(key_type=str),
)
self._arg(
"adaptive",
"bool",
"Set to True if making production runs for adaptive sampling.",
False,
val.Boolean(),
)
self._arg(
"restraints",
"list",
"A list of restraint objects."
"See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and"
":class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`"
")",
None,
val.Object(_Restraint),
nargs="*",
)
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = "output.coor"
self.acemd.extendedsystem = "output.xsc"
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = "on"
self.acemd.trajectoryfile = "output.xtc"
self.acemd.trajectoryperiod = 25000
self.acemd.timestep = 4
self.acemd.switching = "on"
self.acemd.switchdistance = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = "on"
self.acemd.thermostatdamping = 0.1
self.acemd.pme = "on"
class Production(ProtocolInterface):
"""Production protocol v6
Production protocol for globular and membrane proteins. You can optionally define a flatbottom potential box and
atom constraints for the production run.
An Acemd class object is stored in the Production object which can be used to modify futher options.
For documentation on further options see :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`
Parameters
----------
runtime : float, default=0
Running time of the simulation.
timeunits : str, default='steps'
Units for runtime. Can be 'steps', 'ns' etc.
temperature : float, default=300
Temperature of the thermostat in Kelvin
useconstantratio : bool, default=False
For membrane protein simulations set it to true so that the barostat does not modify the xy aspect ratio.
restraints : list, default=None
A list of restraint objects. See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and :class:`GroupRestraint<htmd.mdengine.acemd.acemd.GroupRestraint>`)
adaptive : bool, default=False
Set to True if making production runs for adaptive sampling.
Example
-------
>>> from htmd.protocols.production_v6 import Production
>>> from htmd.mdengine.acemd.acemd import GroupRestraint
>>> md = Production()
>>> md.runtime = 4
>>> md.timeunits = 'ns'
>>> md.temperature = 300
>>> md.useconstantratio = True # only for membrane sims
Use a 10x10x30A flat bottom potential centered on protein residue 142 to prevent the ligand from crossing periodic boxes
ending up on the other side of the membrane.
>>> width = [10, 10, 30]
>>> flatbot = GroupRestraint('segname L and noh', width, [(5, '0ns')], fbcentersel="protein and resid 142")
>>> md.restraints = flatbot
>>> md.write('./build','./equil')
"""
def __init__(self):
super().__init__()
self._arg(
"acemd",
":class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`"
" object",
"Acemd class object",
None,
val.Object(Acemd),
)
self._arg(
"runtime",
"float",
"Running time of the simulation.",
25000,
val.Number(float, "0POS"),
)
self._arg(
"timeunits",
"str",
"Units for runtime. Can be 'steps', 'ns' etc.",
"steps",
val.String(),
)
self._arg(
"temperature",
"float",
"Temperature of the thermostat in Kelvin",
300,
val.Number(float, "ANY"),
)
self._arg(
"fb_k",
"float",
"Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5",
0,
val.Number(float, "ANY"),
)
self._arg(
"fb_reference",
"str",
"Reference selection to use as dynamic center of the flatbottom box.",
"none",
val.String(),
)
self._arg(
"fb_selection",
"str",
"Selection of atoms to apply the flatbottom potential",
"none",
val.String(),
)
self._arg(
"fb_box",
"list",
"Position of the flatbottom box in term of the reference center given as "
"[xmin, xmax, ymin, ymax, zmin, zmax]",
[0, 0, 0, 0, 0, 0],
val.Number(float, "ANY"),
nargs=6,
)
self._arg(
"useconstantratio",
"bool",
"For membrane protein simulations set it to true so that the barostat "
"does not modify the xy aspect ratio.",
False,
val.Boolean(),
)
self._arg(
"useconstraints",
"bool",
"Apply constraints to the production simulation, defined by the "
"constraints parameter",
False,
val.Boolean(),
)
self._arg(
"constraints",
"dict",
"A dictionary of atomselections and values of the constraint to be "
"applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.",
{},
val.Dictionary(key_type=str),
)
self._arg(
"adaptive",
"bool",
"Set to True if making production runs for adaptive sampling.",
False,
val.Boolean(),
)
self._arg(
"restraints",
"list",
"A list of restraint objects."
"See :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and"
":class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`"
")",
None,
val.Object(_Restraint),
nargs="*",
)
self.acemd = Acemd()
self.acemd.binvelocities = None
self.acemd.bincoordinates = "output.coor"
self.acemd.extendedsystem = "output.xsc"
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = "on"
self.acemd.trajectoryfile = "output.xtc"
self.acemd.trajectoryperiod = 25000
self.acemd.timestep = 4
self.acemd.switching = "on"
self.acemd.switchdistance = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = "on"
self.acemd.thermostatdamping = 0.1
self.acemd.pme = "on"
def _findFiles(self, inputdir):
# Tries to find default files if the given don't exist
defaults = {
"coordinates": ("structure.pdb", ),
"structure": ("structure.psf", "structure.prmtop"),
"parameters": ("parameters", "structure.prmtop"),
}
for field in defaults:
userval = self.acemd.__dict__[field]
if userval is not None and not os.path.exists(
os.path.join(inputdir, userval)):
raise RuntimeError(
"Could not locate file {} set by the user for argument "
"Production.acemd.{}".format(
os.path.join(inputdir, userval), field))
if self.acemd.__dict__[field] is None:
for vv in defaults[field]:
if os.path.exists(os.path.join(inputdir, vv)):
self.acemd.__dict__[field] = vv
break
if (userval is not None and self.acemd.__dict__[field] is not None
and self.acemd.__dict__[field] != userval):
logger.warning(
"Could not locate structure file {}. Using {} instead.".
format(
os.path.join(inputdir, userval),
os.path.join(inputdir, self.acemd.__dict__[field]),
))
elif self.acemd.__dict__[field] is None:
raise RuntimeError(
"Could not locate any {f:} file in {i:}. "
"Please set the Production.acemd.{f:} property to "
"point to the {f:} file".format(f=field, i=inputdir))
def _amberFixes(self):
# AMBER specific fixes
if self.acemd.structure.endswith(".prmtop"):
self.acemd.parmfile = self.acemd.parameters
self.acemd.parameters = None
def _fb_potential2restraints(self, inputdir):
from moleculekit.molecule import Molecule
restraints = list()
fb_box = np.array(self.fb_box)
# convert fb_box to width
width = list(
np.concatenate(
np.diff(np.array([fb_box[::2], fb_box[1::2]]), axis=0)))
# If fb_box is not symmetrical
if not np.all(fb_box[::2] == -fb_box[1::2]):
# convert fb_box and fb_reference to fbcentre and width
mol = Molecule(os.path.join(inputdir, self.acemd.structure))
mol.read(os.path.join(inputdir, self.acemd.coordinates))
fb_refcentre = (mol.get(
"coords", sel=self.fb_reference).mean(axis=0).squeeze())
fbcentre = list(
np.around(
np.mean(np.array([fb_box[::2], fb_box[1::2]]), axis=0) +
fb_refcentre,
3,
))
restraints.append(
GroupRestraint(self.fb_selection,
width, [(self.fb_k, 0)],
fbcentre=fbcentre))
else:
restraints.append(
GroupRestraint(
self.fb_selection,
width,
[(self.fb_k, 0)],
fbcentresel=self.fb_reference,
))
return restraints
def _constraints2restraints(self):
restraints = list()
for constr in sorted(self.constraints):
restraints.append(
AtomRestraint(constr, 0, [(self.constraints[constr], 0)]))
return restraints
def write(self, inputdir, outputdir, cisbondcheck=True):
"""Writes the production protocol and files into a folder.
Parameters
----------
inputdir : str
Path to a directory containing the files produced by a equilibration process.
outputdir : str
Directory where to write the production setup files.
cisbondcheck : bool
Set to False to disable the cis peptidic bond checks
"""
from moleculekit.molecule import Molecule
from htmd.units import convert
from htmd.builder.builder import detectCisPeptideBonds
self._findFiles(inputdir)
self._amberFixes()
self.acemd.temperature = self.temperature
self.acemd.thermostattemperature = self.temperature
numsteps = convert(self.timeunits,
"timesteps",
self.runtime,
timestep=self.acemd.timestep)
self.acemd.run = str(numsteps)
structfile = os.path.join(inputdir, self.acemd.structure)
pdbfile = os.path.join(inputdir, self.acemd.coordinates)
inmol = Molecule([structfile, pdbfile])
if cisbondcheck:
detectCisPeptideBonds(inmol, respect_bonds=True)
if np.any(inmol.atomselect("lipids")) and not self.useconstantratio:
logger.warning(
"Lipids detected in input structure. We highly recommend setting useconstantratio=True "
"for membrane simulations.")
if self.restraints is not None:
logger.info(
"Using user-provided restraints and ignoring constraints and fb_potential"
)
self.acemd.restraints = self.restraints
else:
restraints = list()
if self.fb_k > 0:
logger.warning(
"Converting fb_potential to restraints. This is a convenience "
"functional conversion. We recommend to start using restraints."
)
restraints += self._fb_potential2restraints(inputdir)
if self.useconstraints:
logger.warning(
"Converting constraints to restraints. This is a convenience "
"functional conversion. We recommend to start using restraints"
)
restraints += self._constraints2restraints()
else:
if len(self.constraints) != 0:
logger.warning(
"You have setup constraints to {} but constraints are turned off. "
"If you want to use constraints, define "
"useconstraints=True".format(self.constraints))
if len(restraints) != 0:
self.acemd.restraints = restraints
if self.useconstantratio:
self.acemd.barostatconstratio = "on"
if self.adaptive:
self.acemd.binvelocities = None
self.acemd.setup(inputdir, outputdir, overwrite=True)
def addConstraint(self, atomselect, factor=1):
"""Convenience function for adding a new constraint to existing constraints.
Parameters
----------
atomselect : str
Atom selection of atoms we want to constrain
factor : float
The scaling factor of the constraints applied to the atoms
Example
-------
>>> eq.addConstraint('chain X', 0.3)
"""
self.constraints[atomselect] = factor
class Equilibration(ProtocolInterface):
""" Equilibration protocol v2
Equilibration protocol for globular and membrane proteins
It includes a flatbottom potential box to retrain a ligand
for example within this box.
Parameters
----------
runtime : float, default=0
Running time of the simulation.
timeunits : str, default='steps'
Units for time arguments. Can be 'steps', 'ns' etc.
temperature : float, default=300
Temperature of the thermostat in Kelvin
fb_k : float, default=0
Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5
fb_reference : str, default='none'
Reference selection to use as dynamic center of the flatbottom box.
fb_selection : str, default='none'
Selection of atoms to apply the flatbottom potential
fb_box : list, default=[0, 0, 0, 0, 0, 0]
Position of the flatbottom box in term of the reference center given as [xmin, xmax, ymin, ymax, zmin, zmax]
useconstantratio : bool, default=False
For membrane protein simulations set it to true so that the barostat does not modify the xy aspect ratio.
constraints : dict, default={'protein and name CA': 1, 'protein and noh and not name CA': 0.1}
A dictionary of atomselections and values of the constraint to be applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.
nvtsteps : int, default=500
Number of initial steps to apply NVT in units of 4fs.
constraintsteps : int, default=None
Number of initial steps to apply constraints in units of 4fs. Defaults to half the simulation time.
Example
-------
>>> from htmd.protocols.equilibration_v2 import Equilibration
>>> md = Equilibration()
>>> md.runtime = 4
>>> md.timeunits = 'ns'
>>> md.temperature = 300
>>> md.useconstantratio = True # only for membrane sims
>>> # this is only needed for setting the flatbottom potential, otherwise remove it
>>> md.fb_reference = 'protein and resid 293'
>>> md.fb_selection = 'segname L and noh'
>>> md.fb_box = [-25, 25, -25, 25, 43, 45]
>>> md.fb_k = 5
>>> md.write('./build','./equil')
"""
def __init__(self, _version=_config['acemdversion']):
super().__init__()
self._version = _version
self._arg(
'acemd',
':class:`Acemd2 <htmd.apps.acemd.Acemd>` or :class:`Acemd <htmd.mdengine.acemd.acemd.Acemd>`'
' object', 'Acemd class object', None, val.Object([Acemd2, Acemd]))
self._arg('runtime', 'float', 'Running time of the simulation.', 25000,
val.Number(float, '0POS'))
self._arg('timeunits', 'str',
'Units for time arguments. Can be \'steps\', \'ns\' etc.',
'steps', val.String())
self._arg('temperature', 'float',
'Temperature of the thermostat in Kelvin', 300,
val.Number(float, 'ANY'))
self._arg(
'fb_k', 'float',
'Force constant of the flatbottom potential in kcal/mol/A^2. E.g. 5',
0, val.Number(float, 'ANY'))
self._arg(
'fb_reference', 'str',
'Reference selection to use as dynamic center of the flatbottom box.',
'none', val.String())
self._arg('fb_selection', 'str',
'Selection of atoms to apply the flatbottom potential',
'none', val.String())
self._arg(
'fb_box',
'list',
'Position of the flatbottom box in term of the reference center given as '
'[xmin, xmax, ymin, ymax, zmin, zmax]', [0, 0, 0, 0, 0, 0],
val.Number(float, 'ANY'),
nargs=6)
self._arg(
'constraints', 'dict',
'A dictionary of atomselections and values of the constraint to be '
'applied (in kcal/mol/A^2). Atomselects must be mutually exclusive.',
{
'protein and noh and not name CA': 0.1,
'protein and name CA': 1
}, val.Dictionary(key_type=str))
self._arg(
'useconstantratio', 'bool',
'For membrane protein simulations set it to true so that the barostat '
'does not modify the xy aspect ratio.', False, val.Boolean())
self._arg('nvtsteps', 'int',
'Number of initial steps to apply NVT in units of 4fs.', 500,
val.Number(int, 'ANY'))
self._arg(
'constraintsteps', 'int',
'Number of initial steps to apply constraints in units of 4fs. Defaults '
'to half the simulation time.', None, val.Number(int, 'ANY'))
self._arg(
'restraints',
'list',
'A list of restraint objects. Only works with {}(_version=3),'
'see :class:`AtomRestraint <htmd.mdengine.acemd.acemd.AtomRestraint>` and'
':class:`GroupRestraint <htmd.mdengine.acemd.acemd.GroupRestraint>`'
')'.format(self.__class__.__name__),
None,
val.Object(_Restraint),
nargs='*')
if self._version == 2:
self.acemd = Acemd2()
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.temperature = '$temperature'
self.acemd.restart = 'on'
self.acemd.restartfreq = '5000'
self.acemd.outputname = 'output'
self.acemd.xtcfile = 'output.xtc'
self.acemd.xtcfreq = '25000'
self.acemd.timestep = '4'
self.acemd.rigidbonds = 'all'
self.acemd.hydrogenscale = '4'
self.acemd.switching = 'on'
self.acemd.switchdist = '7.5'
self.acemd.cutoff = '9'
self.acemd.exclude = 'scaled1-4'
self.acemd.scaling14 = '1.0'
self.acemd.langevin = 'on'
self.acemd.langevintemp = '$temperature'
self.acemd.langevindamping = '1'
self.acemd.pme = 'on'
self.acemd.pmegridspacing = '1.0'
self.acemd.fullelectfrequency = '2'
self.acemd.energyfreq = '1000'
self.acemd.constraints = 'on'
self.acemd.consref = None
self.acemd.constraintscaling = '1.0'
self.acemd.berendsenpressure = 'on'
self.acemd.berendsenpressuretarget = '1.01325'
self.acemd.berendsenpressurerelaxationtime = '800'
self.acemd.tclforces = 'on'
self.acemd.minimize = '500'
self.acemd.run = '$numsteps'
self.acemd.TCL = ('''
set numsteps {NUMSTEPS}
set temperature {TEMPERATURE}
set nvtsteps {NVTSTEPS}
set constraintsteps {CONSTRAINTSTEPS}
set fb_refindex {{ {REFINDEX} }}
set fb_selindex {{ {SELINDEX} }}
set fb_box {{ {BOX} }}
set fb_K {KCONST}
#
''', '''
proc flatbot1d {x xm xM fb_K} {
set f 0
if {$x < $xm} {
set f [expr $fb_K*[expr $xm-$x]]
}
if {$x > $xM} {
set f [expr $fb_K*[expr $xM-$x]]
}
return $f
}
proc calcforces_init {} {
global ref sel fb_refindex fb_selindex
berendsenpressure off
set ref [addgroup $fb_refindex]
set sel [addgroup $fb_selindex]
}
proc calcforces {} {
global ref sel numsteps fb_K fb_box nvtsteps constraintsteps
loadcoords coords
##FLATBOTTOM
if {$fb_K>0} {
set r0 $coords($ref)
set r1 $coords($sel)
set dr [vecsub $r1 $r0]
set fx [flatbot1d [lindex $dr 0] [lindex $fb_box 0] [lindex $fb_box 1] $fb_K]
set fy [flatbot1d [lindex $dr 1] [lindex $fb_box 2] [lindex $fb_box 3] $fb_K]
set fz [flatbot1d [lindex $dr 2] [lindex $fb_box 4] [lindex $fb_box 5] $fb_K]
#print "dr: $dr fx: $fx fy: $fy fz: $fz"
addforce $sel [list $fx $fy $fz]
}
##EQUIL
set step [ getstep ]
if { $step > $nvtsteps } {
berendsenpressure on
} else {
berendsenpressure off
}
if { $step > $constraintsteps } {
constraintscaling 0
} else {
constraintscaling [expr 1 - 0.95*$step/$constraintsteps]
}
}
proc calcforces_endstep { } { }
''')
elif self._version == 3:
self.acemd = Acemd()
self.acemd.coordinates = None
self.acemd.structure = None
self.acemd.parameters = None
self.acemd.restart = 'on'
self.acemd.trajectoryfile = 'output.xtc'
self.acemd.trajectoryperiod = 25000
self.acemd.timestep = 4
self.acemd.switching = 'on'
self.acemd.switchdistance = 7.5
self.acemd.cutoff = 9
self.acemd.thermostat = 'on'
self.acemd.thermostatdamping = 1
self.acemd.pme = 'on'
self.acemd.barostat = 'on'
self.acemd.barostatpressure = 1.01325
self.acemd.minimize = 500
else:
raise ValueError(
'_version can not be {}. Choose either 2 or 3.'.format(
self._version))
def _findFiles(self, inputdir):
# Tries to find default files if the given don't exist
defaults = {
'coordinates': ('structure.pdb', ),
'structure': ('structure.psf', 'structure.prmtop'),
'parameters': ('parameters', 'structure.prmtop')
}
for field in defaults:
userval = self.acemd.__dict__[field]
if userval is not None and not os.path.exists(
os.path.join(inputdir, userval)):
self.acemd.__dict__[field] = None
if self.acemd.__dict__[field] is None:
for val in defaults[field]:
if os.path.exists(os.path.join(inputdir, val)):
self.acemd.__dict__[field] = val
break
if userval is not None and self.acemd.__dict__[
field] is not None and self.acemd.__dict__[
field] != userval:
logger.warning(
'Could not locate structure file {}. Using {} instead.'.
format(os.path.join(inputdir, userval),
os.path.join(inputdir, self.acemd.__dict__[field])))
elif self.acemd.__dict__[field] is None:
raise RuntimeError(
'Could not locate any {f:} file in {i:}. '
'Please set the {name:}.acemd.{f:} property to '
'point to the {f:} file'.format(
f=field, i=inputdir, name=self.__class__.__name__))
if self._version == 2:
if self.acemd.consref is None:
self.acemd.consref = self.acemd.coordinates
def _amberFixes(self):
# AMBER specific fixes
if self.acemd.parameters.endswith('structure.prmtop'):
self.acemd.parmfile = self.acemd.parameters
self.acemd.parameters = None
if self._version == 2:
self.acemd.scaling14 = '0.8333333'
self.acemd.amber = 'on'
def _constraints2restraints(self, constrsteps):
restraints = list()
for constr in sorted(self.constraints):
restraints.append(
AtomRestraint(constr, 0, [(self.constraints[constr], 0),
(0, constrsteps)]))
return restraints
def _fb_potential2restraints(self, inputdir):
from moleculekit.molecule import Molecule
restraints = list()
fb_box = np.array(self.fb_box)
# convert fb_box to width
width = list(
np.concatenate(
np.diff(np.array([fb_box[::2], fb_box[1::2]]), axis=0)))
# If fb_box is not symmetrical
if not np.all(fb_box[::2] == -fb_box[1::2]):
# convert fb_box and fb_reference to fbcentre and width
mol = Molecule(os.path.join(inputdir, self.acemd.structure))
mol.read(os.path.join(inputdir, self.acemd.coordinates))
fb_refcentre = mol.get(
'coords', sel=self.fb_reference).mean(axis=0).squeeze()
fbcentre = list(
np.around(
np.mean(np.array([fb_box[::2], fb_box[1::2]]), axis=0) +
fb_refcentre, 3))
restraints.append(
GroupRestraint(self.fb_selection,
width, [(self.fb_k, 0)],
fbcentre=fbcentre))
else:
restraints.append(
GroupRestraint(self.fb_selection,
width, [(self.fb_k, 0)],
fbcentresel=self.fb_reference))
return restraints
def write(self, inputdir, outputdir):
""" Write the equilibration protocol
Writes the equilibration protocol and files into a folder for execution
using files inside the inputdir directory
Parameters
----------
inputdir : str
Path to a directory containing the files produced by a build process.
outputdir : str
Directory where to write the equilibration setup files.
Examples
--------
>>> md = Equilibration()
>>> md.write('./build','./equil')
"""
from moleculekit.molecule import Molecule
# Do version consistency check
if (self._version == 2 and not isinstance(self.acemd, Acemd2)) and \
(self._version == 3 and not isinstance(self.acemd, Acemd)):
raise RuntimeError(
'Acemd object version ({}) inconsistent with protocol version at instantiation '
'({})'.format(type(self.acemd), self._version))
self._findFiles(inputdir)
self._amberFixes()
from htmd.units import convert
numsteps = convert(self.timeunits,
'timesteps',
self.runtime,
timestep=self.acemd.timestep)
if self._version == 3:
self.acemd.temperature = self.temperature
self.acemd.thermostattemperature = self.temperature
self.acemd.run = str(numsteps)
pdbfile = os.path.join(inputdir, self.acemd.coordinates)
inmol = Molecule(pdbfile)
from htmd.builder.builder import detectCisPeptideBonds
detectCisPeptideBonds(inmol)
if np.any(inmol.atomselect('lipids')) and not self.useconstantratio:
logger.warning(
'Lipids detected in input structure. We highly recommend setting useconstantratio=True '
'for membrane simulations.')
if self.constraintsteps is None:
constrsteps = int(numsteps / 2)
else:
constrsteps = int(self.constraintsteps)
if self._version == 2:
if self.restraints:
raise RuntimeWarning(
'restraints are only available on {}(_version=3)'.format(
self.__class__.__name__))
if isinstance(self.acemd.TCL, tuple):
tcl = list(self.acemd.TCL)
tcl[0] = tcl[0].format(
NUMSTEPS=numsteps,
KCONST=self.fb_k,
REFINDEX=' '.join(
map(str, inmol.get('index', self.fb_reference))),
SELINDEX=' '.join(
map(str, inmol.get('index', self.fb_selection))),
BOX=' '.join(map(str, self.fb_box)),
NVTSTEPS=self.nvtsteps,
CONSTRAINTSTEPS=constrsteps,
TEMPERATURE=self.temperature)
self.acemd.TCL = tcl[0] + tcl[1]
else:
logger.warning('{} default TCL was already formatted.'.format(
self.__class__.__name__))
elif self._version == 3:
if self.restraints is not None:
logger.info(
'Using user-provided restraints and ignoring constraints and fb_potential'
)
self.acemd.restraints = self.restraints
else:
logger.warning(
'Converting constraints and fb_potential to restraints. This is a convenience '
'functional conversion. We recommend start using restraints with '
'{}(_version=3)'.format(self.__class__.__name__))
restraints = list()
# convert constraints to restraints and add them
if self.constraints is not None:
restraints += self._constraints2restraints(constrsteps)
# convert fb_potential to restraints and add them
if self.fb_k > 0:
restraints += self._fb_potential2restraints(inputdir)
self.acemd.restraints = restraints
if ((self._version == 2) and self.acemd.celldimension is None and self.acemd.extendedsystem is None) or \
((self._version == 3) and self.acemd.boxsize is None and self.acemd.extendedsystem is None):
coords = inmol.get('coords', sel='water')
if coords.size == 0: # It's a vacuum simulation
coords = inmol.get('coords', sel='all')
dim = np.max(coords, axis=0) - np.min(coords, axis=0)
dim += 12.
else:
dim = np.max(coords, axis=0) - np.min(coords, axis=0)
if self._version == 2:
self.acemd.celldimension = '{} {} {}'.format(
dim[0], dim[1], dim[2])
else:
self.acemd.boxsize = '{} {} {}'.format(dim[0], dim[1], dim[2])
if self.useconstantratio:
self.acemd.useconstantratio = 'on'
self.acemd.setup(inputdir, outputdir, overwrite=True)
if self._version == 2:
# Adding constraints by writing them to the consref file
inconsreffile = os.path.join(inputdir, self.acemd.consref)
consrefmol = Molecule(inconsreffile)
consrefmol.set('occupancy', 0)
consrefmol.set('beta', 0)
if len(self.constraints) == 0:
raise RuntimeError(
'You have not defined any constraints for the {} ('
'constraints={{}}).'.format(self.__class__.__name__))
else:
for sel in self.constraints:
consrefmol.set('beta', self.constraints[sel], sel)
outconsreffile = os.path.join(outputdir, self.acemd.consref)
consrefmol.write(outconsreffile)
def addConstraint(self, atomselect, factor=1):
""" Convenience function for adding a new constraint to existing constraints.
Parameters
----------
atomselect : str
Atom selection of atoms we want to constrain
factor : float
The scaling factor of the constraints applied to the atoms
Example
-------
>>> eq.addConstraint('chain X', 0.3)
"""
self.constraints[atomselect] = factor