Charmm parameters writer

gmso/formats/__init__.py

@@ -10,6 +10,7 @@
 from .lammpsdata import write_lammpsdata
 from .mcf import write_mcf
 from .mol2 import read_mol2
+from .prm_writer import write_prm
 from .top import write_top
 from .xyz import read_xyz, write_xyz
 

gmso/formats/prm_writer.py

@@ -0,0 +1,250 @@
+"""CHARMM Par format."""
+
+from gmso.core.views import PotentialFilters
+from gmso.formats.formats_registry import saves_as
+from gmso.lib.potential_templates import PotentialTemplateLibrary
+from gmso.utils.compatibility import check_compatibility
+from gmso.utils.units import LAMMPS_UnitSystems
+
+
+def _validate_potential_compatibility(top):
+    """Check compatability of topology object potentials with LAMMPSDATA format."""
+    pfilter = PotentialFilters.UNIQUE_EXPRESSION
+    pot_types = check_compatibility(
+        top, _accepted_potentials(), site_pfilter=pfilter, conn_pfilter=pfilter
+    )
+    return pot_types
+
+
+def _accepted_potentials():
+    """List of accepted potentials that LAMMPS can support."""
+    templates = PotentialTemplateLibrary()
+    lennard_jones_potential = templates["LennardJonesPotential"]
+    lennard_jones_potential.expression /= 4  # no 4*epsilon term
+    harmonic_bond_potential = templates["LAMMPSHarmonicBondPotential"]
+    harmonic_angle_potential = templates["LAMMPSHarmonicAnglePotential"]
+    ub_angle_potential = templates["UreyBradleyAnglePotential"]
+    periodic_torsion_potential = templates["PeriodicTorsionPotential"]
+    harmonic_improper_potential = templates["LAMMPSHarmonicImproperPotential"]
+    accepted_potentialsList = [
+        lennard_jones_potential,
+        harmonic_bond_potential,
+        harmonic_angle_potential,
+        ub_angle_potential,
+        periodic_torsion_potential,
+        harmonic_improper_potential,
+    ]
+    return accepted_potentialsList
+
+
+@saves_as(".prm", ".par")
+def write_prm(topology, filename, strict_potentials=False):
+    """Write CHARMM Parameter .prm file given a parametrized structure.
+
+    Notes
+    -----
+    Follows format according to
+    https://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix-html/
+    node25.html
+    Furthermore, ParmEd can support writing CHARMM par, rtf, str files
+    by converting the parmed.Structure into parmed.CharmmParameterSet
+
+    Parmed stores rmin/2 in "rmin"
+    """
+    # Validation
+    # TODO: Use strict_x, (e.g. x=bonds) to validate what topology attrs   to convert
+    if not strict_potentials:
+        templates = PotentialTemplateLibrary()
+        lennard_jones_potential = templates["LennardJonesPotential"]
+        lennard_jones_potential.expression /= 4  # no 4*epsilon term
+        default_parameterMaps = {  # TODO: sites coulomb potential not checked here
+            # doesn't store pair potential eqn the same way as the connections.
+            "impropers": ["LAMMPSHarmonicImproperPotential"],
+            "dihedrals": ["PeriodicTorsionPotential"],
+            "angles": ["LAMMPSHarmonicAnglePotential", "UreyBradleyAnglePotential"],
+            "bonds": ["LAMMPSHarmonicBondPotential"],
+            "sites": [lennard_jones_potential],
+            # "sites":"CoulombicPotential"
+        }
+        _try_default_potential_conversions(topology, default_parameterMaps)
+    _validate_potential_compatibility(topology)
+
+    unit_system = LAMMPS_UnitSystems("real")  # ang, kcal/mol, amu
+
+    # need a unique string to pair each Atom to the NonBonded force sections
+    # this uniqueness is akin to PotentialFilters.UNIQUE_PARAMETERS
+    # uniqueTypesDict = dict() # key is tuple of (sigma, epsilon)
+    # pfilter = PotentialFilters.UNIQUE_PARAMETERS
+    # [atype for atype in topology.atom_types(pfilter)]
+
+    # ATOMS
+    # columns: unique name, mass
+    with open(filename, "w") as f:
+        f.write("ATOMS\n")
+        unique_atoms = set()
+        for site in topology.sites:
+            # key =
+            # if key not in uniqueTypesDict:
+            #    sigma
+            #    epsilon
+            #    name
+            #    mass
+            #    sigma 1-4
+            #    epsilon 1-4
+            # else:
+            #    vals = uniqueTypesDict[key]
+
+            # unique_atoms.add(vals)
+            ########
+
+            unique_atoms.add(
+                (
+                    site.atom_type.name,
+                    unit_system.convert_parameter(
+                        site.atom_type.mass, n_decimals=3, name="mass"
+                    ),
+                )
+            )
+        for atom in unique_atoms:
+            f.write("MASS -1 {:8s} {:8s}\n".format(atom[0], atom[1]))
+
+        # TODO: Works for harmonic bonds only
+        f.write("\nBONDS\n")
+        for bond in topology.bond_types:
+            atom1, atom2 = bond.member_types
+            f.write(
+                "{:8s} {:8s} {:7s} {:7s}\n".format(
+                    atom1,
+                    atom2,
+                    unit_system.convert_parameter(bond.parameters["k"], n_decimals=3),
+                    unit_system.convert_parameter(
+                        bond.parameters["r_eq"], n_decimals=3
+                    ),
+                )
+            )
+
+        f.write("\nANGLES\n")
+        for angle in topology.angle_types:
+            atom1, atom2, atom3 = angle.member_types
+            if angle.name == "UreyBradleyAnglePotential":
+                f.write(
+                    "{:8s} {:8s} {:8s} {:7s} {:7s} {:7s} {:7s}\n".format(
+                        atom1,
+                        atom2,
+                        atom3,
+                        unit_system.convert_parameter(
+                            angle.parameters["k"], n_decimals=3
+                        ),
+                        unit_system.convert_parameter(
+                            angle.parameters["theta_eq"],
+                            n_decimals=3,
+                            name="theta_eq",  # necessary for conversion to degrees not radians
+                        ),
+                        unit_system.convert_parameter(
+                            angle.parameters["kub"], n_decimals=3
+                        ),
+                        unit_system.convert_parameter(
+                            angle.parameters["r_eq"], n_decimals=3
+                        ),
+                    )
+                )
+            else:  # assume harmonic style:
+                f.write(
+                    "{:8s} {:8s} {:8s} {:7s} {:7s}\n".format(
+                        atom1,
+                        atom2,
+                        atom3,
+                        unit_system.convert_parameter(
+                            angle.parameters["k"], n_decimals=3
+                        ),
+                        unit_system.convert_parameter(
+                            angle.parameters["theta_eq"], n_decimals=3, name="theta_eq"
+                        ),
+                    )
+                )
+
+        # These dihedrals need to be PeriodicTorsion Style (Charmm style)
+        f.write("\nDIHEDRALS\n")
+        for dihedral in topology.dihedral_types:
+            # works for PeriodicTorsion
+            atom1, atom2, atom3, atom4 = dihedral.member_types
+            variable_dtypes = ["k", "n", "phi_eq"]
+            zipped_params = (dihedral.parameters[x] for x in variable_dtypes)
+            for k, n, phi_eq in zip(*zipped_params):
+                f.write(
+                    "{:8s} {:8s} {:8s} {:8s} {:7s} {:7s} {:7s}\n".format(
+                        atom1,
+                        atom2,
+                        atom3,
+                        atom4,
+                        unit_system.convert_parameter(k, n_decimals=3),
+                        unit_system.convert_parameter(n, n_decimals=3),
+                        unit_system.convert_parameter(
+                            phi_eq, n_decimals=3, name="phi_eq"
+                        ),
+                    )
+                )
+
+        f.write("\nIMPROPER\n")
+        for improper in topology.improper_types:
+            atom1, atom2, atom3, atom4 = improper.member_types
+            f.write(
+                "{:8s} {:8s} {:8s} {:8s} {:.5s} {:5.3f} {:.5s}\n".format(
+                    atom1,
+                    atom2,
+                    atom3,
+                    atom4,
+                    unit_system.convert_parameter(
+                        improper.parameters["k"], n_decimals=3
+                    ),
+                    0.0,
+                    unit_system.convert_parameter(
+                        improper.parameters["phi_eq"], n_decimals=3
+                    ),
+                )
+            )
+
+        f.write("\nNONBONDED\n")
+        # columns: unique name, 0.0, epsilon, rmin/2, 0.0, epsilon 1-4, rmin/2 (1-4)
+        # nonbonded14 = topology.scaling_factors[0][2]
+
+        for atype in topology.atom_types:
+            f.write(
+                "{:8s} {:8.3f} {:8s} {:8s} {:8.3f} {:8s} {:8s}\n".format(
+                    atype.name,
+                    0.0,  # ignored,
+                    unit_system.convert_parameter(
+                        atype.parameters["epsilon"], n_decimals=3
+                    ),
+                    unit_system.convert_parameter(
+                        atype.parameters["sigma"], n_decimals=3
+                    ),
+                    0.0,
+                    unit_system.convert_parameter(
+                        atype.parameters["epsilon"], n_decimals=3
+                    ),
+                    unit_system.convert_parameter(
+                        atype.parameters["sigma"], n_decimals=3
+                    ),
+                )
+            )
+        # TODO: Add NONBONDED section: NONBONDED nbxmod  5 atom cdiel shift vatom vdistance vswitch -
+        # !adm jr., 5/08/91, suggested cutoff scheme
+        f.write("\nEND")
+
+
+def _try_default_potential_conversions(top, potentialsDict):
+    """Take a topology a convert all potentials to the style in potentialDict.""" ""
+    for pot_container in potentialsDict:
+        if pot_container == "sites":  # sites contain atom_types
+            containerStr = "atom_types"
+        else:
+            # connections contain "{connection}_types"
+            containerStr = pot_container[:-1] + "_types"
+        if getattr(top, containerStr):
+            for potential in potentialsDict[pot_container]:
+                top.convert_potential_styles({pot_container: potential})
+        elif getattr(top, pot_container):
+            raise AttributeError(
+                f"Missing parameters in {pot_container} for {top.get_untyped(pot_container)}"
+            )

gmso/lib/jsons/LAMMPSHarmonicImproperPotential.json

@@ -0,0 +1,9 @@
+{
+  "name": "LAMMPSHarmonicImproperPotential",
+  "expression": "k * (phi - phi_eq)**2",
+  "independent_variables": "phi",
+  "expected_parameters_dimensions": {
+    "k": "energy/angle**2",
+    "phi_eq": "angle"
+  }
+}

gmso/lib/jsons/UreyBradleyAnglePotential.json

@@ -0,0 +1,11 @@
+{
+  "name": "UreyBradleyAnglePotential",
+  "expression": "0.5 * k * (theta-theta_eq)**2 + 0.5 * kub * (r-r_eq)**2",
+  "independent_variables": "theta,r",
+  "expected_parameters_dimensions": {
+    "k":"energy/angle**2",
+    "theta_eq": "angle",
+    "kub": "energy/length**2",
+    "r_eq": "length"
+  }
+}

gmso/lib/potential_templates.py

@@ -16,7 +16,6 @@
     UnknownParameterError,
 )
 from gmso.utils.expression import PotentialExpression
-from gmso.utils.singleton import Singleton
 
 POTENTIAL_JSONS = list(Path(__file__).parent.glob("jsons/*.json"))
 JSON_DIR = Path.joinpath(Path(__file__).parent, "jsons")
@@ -70,7 +69,11 @@
         potential_expression=None,
         expected_parameters_dimensions=None,
     ):
-        if not isinstance(independent_variables, set):
+        if isinstance(independent_variables, set):
+            pass
+        elif isinstance(independent_variables, list):
+            independent_variables = set(independent_variables)
+        elif isinstance(independent_variables, str):
             independent_variables = set(independent_variables.split(","))
 
         if potential_expression is None:
@@ -156,7 +159,7 @@
                 )
 
 
-class PotentialTemplateLibrary(Singleton):
+class PotentialTemplateLibrary:
     """A singleton collection of all the potential templates."""
 
     def __init__(self):

gmso/tests/test_potential_templates.py

@@ -14,10 +14,6 @@ class TestPotentialTemplates(BaseTest):
     def templates(self):
         return PotentialTemplateLibrary()
 
-    def test_singleton_behavior(self, templates):
-        assert id(templates) == id(PotentialTemplateLibrary())
-        assert id(PotentialTemplateLibrary()) == id(PotentialTemplateLibrary())
-
     def test_lennard_jones_potential(self, templates):
         lennard_jones_potential = templates["LennardJonesPotential"]
         assert lennard_jones_potential.name == "LennardJonesPotential"

gmso/tests/test_prm.py

@@ -0,0 +1,62 @@
+import pytest
+
+from gmso import ForceField, Topology
+from gmso.exceptions import EngineIncompatibilityError
+from gmso.parameterization import apply
+from gmso.tests.base_test import BaseTest
+from gmso.utils.io import get_fn
+
+# TODO: Sorting of atomtypes info in connection types
+# TODO: Test of correct potential forms
+# TODO: Handle iterating over unique types
+# TODO: Handle multiple values in charmm dihedral k as np array
+
+
+class TestPar(BaseTest):
+    def test_save_charmm(self):
+        top = Topology.load(get_fn("charmm_dihedral.mol2"))
+        for site in top.sites:
+            site.name = f"_{site.name}"
+
+        ff = ForceField(get_fn("charmm_truncated.xml"))
+        ptop = apply(top, ff, identify_connections=True, ignore_params=["improper"])
+        ptop.save("charmm_dihedral.prm")
+
+    def test_par_parameters(self):
+        from gmso.parameterization import apply
+
+        top = Topology.load(get_fn("charmm_improper.mol2"))
+        ff = ForceField(get_fn("charmm_amoeba.xml"))
+        for site in top.sites:
+            site.name = f"_{site.name}"
+
+        ptop = apply(
+            top, ff, identify_connections=True, ignore_params=["improper", "dihedral"]
+        )
+
+        ptop.save(filename="ethane-opls.par")
+        from parmed.charmm import CharmmParameterSet
+
+        pset = CharmmParameterSet.load_set(pfile="ethane-opls.par")
+        assert len(pset.bond_types) == 10  # each bond counted twice
+        assert len(pset.angle_types) == 10  # each angle counted twice
+        assert len(pset.dihedral_types) == 2
+        assert len(pset.improper_types) == 1
+        assert len(pset.atom_types) == 4
+
+    def test_prm_incompatibile_types(self, ethane, oplsaa_forcefield):
+        from gmso.parameterization import apply
+
+        ptop = apply(ethane, oplsaa_forcefield, identify_connections=True)
+        with pytest.raises(EngineIncompatibilityError):
+            ptop.save(filename="ethane-opls.par")
+
+    def test_parameter_forms(self, ethane):
+        # test that the values are correct
+        # write mbuild file and compare to gmso file
+        pass
+
+    def test_raise_errors(self):
+        # only takes harmonic bonds
+        # only takes harmonic of ub angles
+        pass

gmso/tests/test_specific_ff_to_residue.py

@@ -525,6 +525,7 @@ def test_specific_ff_params_benzene_aa_grouped(self):
             gmso_match_ff_by="group",
             boxes_for_simulation=1,
         )
+
         assert test_topology.n_sites == 4
         assert test_topology.n_bonds == 0
         assert test_topology.n_angles == 0