diff --git a/build_docs/conf.py b/build_docs/conf.py index 19e84ac..5567792 100644 --- a/build_docs/conf.py +++ b/build_docs/conf.py @@ -56,7 +56,7 @@ # The short X.Y version. version = '1.0' # The full version, including alpha/beta/rc tags. -release = '1.0' +release = '1.0.1' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/build_docs/index.rst b/build_docs/index.rst index 5e8ebf6..6f8b673 100644 --- a/build_docs/index.rst +++ b/build_docs/index.rst @@ -8,7 +8,7 @@ Welcome to PyURDME's documentation! PyURDME is a general software framework for modeling and simulation of stochastic reaction-diffusion processes on unstructured, tetrahedral (3D) and triangular (2D) meshes. Unstructured meshes allow for a more flexible handling of complex geometries compared to structured, Cartesian meshes. The current core simulation algorithm is based on the mesoscopic reaction-diffusion master equation (RDME) model. -PyURDME was originally based on the URDME software package, it has been completely rewritten in python and updated. It depends on the FEniCS libraries for mesh generation and assemply, see http://fenicsproject.org/. The core simulation routines are implemetned in C, and requires GCC for compliation. The default solver is an efficient implementation of the Next Subvolume Method (NSM). +PyURDME was originally based on the URDME software package, it has been completely rewritten in python and updated. It depends on the FEniCS libraries for mesh generation and assemply, see http://fenicsproject.org/. The core simulation routines are implemented in C, and requires GCC for compliation. The default solver is an efficient implementation of the Next Subvolume Method (NSM). Contents: diff --git a/examples/simple_diffusion/circle.geo b/examples/simple_diffusion/circle.geo new file mode 100644 index 0000000..1723432 --- /dev/null +++ b/examples/simple_diffusion/circle.geo @@ -0,0 +1,13 @@ +cl__1 = 1; +Point(1) = {0, 0, 0, 1}; +Point(2) = {1, 0, 0, 1}; +Point(3) = {0, 1, 0, 1}; +Point(5) = {-1, 0, 0, 1}; +Point(6) = {0, -1, 0, 1}; +Circle(1) = {5, 1, 3}; +Circle(2) = {3, 1, 2}; +Circle(3) = {5, 1, 6}; +Circle(4) = {2, 1, 6}; +Line Loop(6) = {1, 2, 4, -3}; +Plane Surface(6) = {6}; +Coherence; diff --git a/examples/simple_diffusion/circle.msh b/examples/simple_diffusion/circle.msh new file mode 100644 index 0000000..234e82d --- /dev/null +++ b/examples/simple_diffusion/circle.msh @@ -0,0 +1,5416 @@ +$MeshFormat +2.2 0 8 +$EndMeshFormat +$Nodes +1802 +1 0 0 0 +2 1 0 0 +3 0 1 0 +4 -1 0 0 +5 0 -1 0 +6 -0.9987954562051859 0.04906767432714167 0 +7 -0.9951847266722342 0.09801714032918094 0 +8 -0.9891765099648472 0.1467304744549152 0 +9 -0.9807852804033341 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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/simple_diffusion/simple_diffusion2.py b/examples/simple_diffusion/simple_diffusion2.py index 9ba4179..00b504d 100755 --- a/examples/simple_diffusion/simple_diffusion2.py +++ b/examples/simple_diffusion/simple_diffusion2.py @@ -39,8 +39,7 @@ def __init__(self): self.add_species([A,B]) # A circle - mesh = dolfin.UnitCircleMesh(20) - self.mesh = pyurdme.URDMEMesh(mesh) + self.mesh = pyurdme.URDMEMesh.read_dolfin_mesh("circle.xml") # A mesh function for the cells cell_function = dolfin.CellFunction("size_t",self.mesh) @@ -77,28 +76,14 @@ def __init__(self): model = simple_diffusion2() result = model.run() - A = result.get_species("A") - #print numpy.sum(A,axis=1) - data = model.get_solver_datastructure() - u0 = model.u0 - print numpy.sum(u0,axis=1) - ix = numpy.argmax(u0[0,:]) - - c = model.mesh.coordinates() - x = c[:,0] - print c[ix,:] - dof2vtx = dolfin.dof_to_vertex_map(model.mesh.get_function_space()) - u0 = data["u0"] - ixdof = numpy.argmax(u0[0,:]) - print ix, dof2vtx[ixdof] - print u0[0,ixdof] - print A[0,ix] - print A[1,ix] -#print A0[ixdof] - #print numpy.max(x) - #print numpy.min(x) - # Dump timeseries in Paraview format + # Write mesh and subdomain files for the StochSS UI + sd = model.get_subdomain_vector() + with open("simple_diffusion_subdomains.txt",'w') as fd: + for ndx,val in enumerate(sd): + fd.write("{0},{1}\n".format(ndx,val)) + + # For visualization in Paraview result.export_to_vtk(species="B",folder_name="Bout") result.export_to_vtk(species="A",folder_name="Aout") diff --git a/examples/simple_diffusion/test.py b/examples/simple_diffusion/test.py deleted file mode 100644 index a3af943..0000000 --- a/examples/simple_diffusion/test.py +++ /dev/null @@ -1,15 +0,0 @@ -import dolfin -dolfin.parameters["linear_algebra_backend"] = "uBLAS" - -import numpy - -c = dolfin.Circle(0,0,1) -mesh = dolfin.Mesh(c,20) -function_space = dolfin.FunctionSpace(mesh,"Lagrange",1) -trial_function = dolfin.TrialFunction(function_space) -test_function = dolfin.TestFunction(function_space) - -form = dolfin.inner(dolfin.nabla_grad(trial_function), dolfin.nabla_grad(test_function))*dolfin.dx -K = dolfin.assemble(form) -rows, cols, vals = K.data() -print numpy.max(vals) \ No newline at end of file diff --git a/install_ubuntu.sh b/install_ubuntu.sh index 8589858..f5d570d 100755 --- a/install_ubuntu.sh +++ b/install_ubuntu.sh @@ -10,5 +10,4 @@ add-apt-repository ppa:fenics-packages/fenics apt-get update apt-get -y install fenics apt-get -y install cython python-h5py -apt-get -y install python-pip -pip install https://www.github.com/ahellander/pyurdme/tarball/installer \ No newline at end of file +python setup.py install diff --git a/pyurdme/model.py b/pyurdme/model.py index 0369547..66d686a 100644 --- a/pyurdme/model.py +++ b/pyurdme/model.py @@ -326,7 +326,7 @@ def create_mass_action(self): raise ReactionError("Reaction: " +self.name + "A mass-action reaction cannot involve more than two species.") # Case EmptySet -> Y - propensity_function = 'return ' + self.marate.name; + propensity_function = self.marate.name; # There are only three ways to get 'total_stoch==2': for r in self.reactants: @@ -345,7 +345,7 @@ def create_mass_action(self): propensity_function += "*vol" - self.propensity_function = propensity_function + ';' + self.propensity_function = "return " + propensity_function + ';' def set_type(self,type): if type not in {'mass-action','customized'}: diff --git a/pyurdme/pyurdme.py b/pyurdme/pyurdme.py index 7f1c232..97cca9c 100644 --- a/pyurdme/pyurdme.py +++ b/pyurdme/pyurdme.py @@ -150,6 +150,7 @@ def __setstate__(self, state): mesh.constrained_domain = compiled_object if 'num_dof_voxels' in state['mesh']: mesh.num_dof_voxels = state['mesh']['num_dof_voxels'] + mesh.init(2, 0) self.__dict__['mesh'] = mesh except Exception as e: print "Error unpickling model, could not recreate the mesh." @@ -377,7 +378,6 @@ def get_subdomain_vector(self, subdomains={}): if subdomains == {}: self.sd = sd - print subdomains else: for dim, subdomain in subdomains.items(): if dim == 0: @@ -1240,6 +1240,10 @@ def __getstate__(self): state = self.__dict__ state["filecontents"] = filecontents + state["v2d"] = self.get_v2d() + state["d2v"] = self.get_d2v() + + for key, item in state.items(): try: pickle.dumps(item) @@ -1266,11 +1270,26 @@ def __setstate__(self, state): for k,v in state.items(): self.__dict__[k] = v + def get_v2d(self): + """ Return the vertex-to-dof mapping. """ + if not hasattr(self, 'v2d'): + fs = self.model.mesh.get_function_space() + self.v2d = dolfin.vertex_to_dof_map(fs) + + return self.v2d + + def get_d2v(self): + """ Return the dof-to-vertex mapping. """ + if not hasattr(self, 'd2v'): + fs = self.model.mesh.get_function_space() + self.d2v = dolfin.dof_to_vertex_map(fs) + + return self.d2v + def _reorder_dof_to_voxel(self, M, num_species=None): """ Reorder the colums of M from dof ordering to vertex ordering. """ - fs = self.model.mesh.get_function_space() - v2d = dolfin.vertex_to_dof_map(fs) + v2d = self.get_v2d() if len(M.shape) == 1: num_timepoints = 1 else: @@ -1425,8 +1444,8 @@ def _initialize_sol(self): raise URDMEError("URDMEResult.model must be set before the sol attribute can be accessed.") numvox = self.model.mesh.num_vertices() fs = self.model.mesh.get_function_space() - vertex_to_dof_map = dolfin.vertex_to_dof_map(fs) - dof_to_vertex_map = dolfin.dof_to_vertex_map(fs) + vertex_to_dof_map = self.get_v2d() + dof_to_vertex_map = self.get_d2v() # The result is loaded in dolfin Functions, one for each species and time point for i, spec in enumerate(self.model.listOfSpecies): @@ -1608,8 +1627,7 @@ def _copynumber_to_concentration(self,copy_number_data): where the volume unit is defined by the user input. """ - fs = self.model.mesh.get_function_space() - v2d = dolfin.vertex_to_dof_map(fs) + v2d = self.get_v2d() shape = numpy.shape(copy_number_data) if len(shape) == 1: shape = (1,shape[0]) @@ -1639,7 +1657,8 @@ def _compute_solution_colors(self,species, time_index): # Convert RGB to HEX colors= [] for row in crgba: - colors.append(self._rgb_to_hex(tuple(list(row[1:])))) + # get R,G,B of RGBA + colors.append(self._rgb_to_hex(tuple(list(row[0:3])))) # Convert Hex to Decimal for i,c in enumerate(colors): @@ -1912,15 +1931,14 @@ def run(self, number_of_trajectories=1, seed=None, input_file=None, loaddata=Fal self.infile_name = input_file self.delete_infile = False - outfile = tempfile.NamedTemporaryFile(delete=False) - outfile.close() - if not os.path.exists(self.infile_name): raise URDMEError("input file not found.") # Execute the solver - urdme_solver_cmd = [self.solver_dir + self.propfilename + '.' + self.NAME, self.infile_name, outfile.name] for run_ndx in range(number_of_trajectories): + outfile = tempfile.NamedTemporaryFile(delete=False) + outfile.close() + urdme_solver_cmd = [self.solver_dir + self.propfilename + '.' + self.NAME, self.infile_name, outfile.name] if seed is not None: urdme_solver_cmd.append(str(seed+run_ndx)) diff --git a/pyurdme/urdme/build/Makefile.nsm b/pyurdme/urdme/build/Makefile.nsm index 9275dee..0c61c7e 100644 --- a/pyurdme/urdme/build/Makefile.nsm +++ b/pyurdme/urdme/build/Makefile.nsm @@ -21,7 +21,15 @@ DMAT = -DURDME_LIBMAT CC = mpicc LINKER = mpicc -CFLAGS = -gdwarf-2 -m64 -c -O3 -std=gnu99 $(MEMOPTS) -Wall -Wlong-long -Wformat -Wpointer-arith $(INCLUDE) $(DMAT) +LBITS := $(shell getconf LONG_BIT) +ifeq ($(LBITS),64) + # 64 bit stuff + CFLAGS = -gdwarf-2 -m64 -c -O3 -std=gnu99 $(MEMOPTS) -Wall -Wlong-long -Wformat -Wpointer-arith $(INCLUDE) $(DMAT) +else + # 32 bit stuff + CFLAGS = -gdwarf-2 -m32 -c -O3 -std=gnu99 $(MEMOPTS) -Wall -Wlong-long -Wformat -Wpointer-arith $(INCLUDE) $(DMAT) +endif + LFLAGS_BASE= -l hdf5 -l hdf5_hl LFLAGS = $(LFLAGS_BASE) -lm