Maze solver

examples/S15_python/change_env.py

@@ -8,6 +8,7 @@
 r1_ = None
 bouton_ = None
 
+
 def generate_spike(t, args):
     x = random.random()
     if x < 0.1:
@@ -19,7 +20,7 @@ def update_kf(val):
     global r1_, bouton_
     r1_.kf = 1000 ** val
     c = min(1.0, val)
-    bouton_.setStyle('both', color=[c, c, c])
+    bouton_.setStyle("both", color=[c, c, c])
 
 
 def build_model_smoldyn():
@@ -31,7 +32,9 @@ def build_model_smoldyn():
     """
     global r1_, bouton_
     s = smoldyn.Simulation(low=[-500, -500], high=[1500, 1500])
-    sv = s.addSpecies("SV", difc=dict(all=2400, front=10), color="blue", display_size=10)
+    sv = s.addSpecies(
+        "SV", difc=dict(all=2400, front=10), color="blue", display_size=10
+    )
     sv.addToSolution(100, lowpos=(0, 0), highpos=(1000, 1000))
 
     # add a reaction with generates the sv at a fixed rate. Its better to
@@ -47,17 +50,17 @@ def build_model_smoldyn():
     decay = s.addReaction("decay", subs=[trans], prds=[], rate=math.log(2) / 20e-3)
 
     # BOUTON
-    path = s.addPath2D((1000, 0), (1000, 1000), (0, 1000), (0, 0))
+    path = s.addPath2D([(1000, 0), (1000, 1000), (0, 1000), (0, 0)])
     bouton_ = s.addSurface("bouton", panels=path.panels)
-    bouton_.setStyle('both', color="blue")
-    bouton_.setAction('both', [sv], "reflect")
+    bouton_.setStyle("both", color="blue")
+    bouton_.setAction("both", [sv], "reflect")
 
     # this is the bottom surface of bouton. This is sticky for synaptic
     # vesciles
     rect1 = smoldyn.Rectangle(corner=(0, 0), dimensions=[1000], axis="+y")
     bottom = s.addSurface("boutonBottom", panels=[rect1])
-    bottom.setStyle('both', color="red")
-    bottom.setAction('back', trans, "reflect")  # but it reflect neurotranmitter
+    bottom.setStyle("both", color="red")
+    bottom.setAction("back", trans, "reflect")  # but it reflect neurotranmitter
 
     # SV stick to bottom of the bouton and also detach back with a smaller
     # rate.
@@ -72,14 +75,14 @@ def build_model_smoldyn():
     s.connect(generate_spike, update_kf, step=20)
 
     s.addGraphics("opengl", iter=10, text_display="time")
-    print('[INFO] Starting simulation ...')
+    print("[INFO] Starting simulation ...")
     s.run(stop=20, dt=0.001)
     print("Done")
 
+
 def main():
     build_model_smoldyn()
 
 
 if __name__ == "__main__":
     main()
-

examples/S15_python/integrate_with_moose.py

@@ -86,7 +86,7 @@ def update_kf(val):
 s.addReaction("decay", subs=[trans], prds=[], rate=math.log(2)/20e-3)
 
 # BOUTON
-path = s.addPath2D((1000, 0), (550, 1000), (450, 1000), (0, 0))
+path = s.addPath2D([(1000, 0), (550, 1000), (450, 1000), (0, 0)])
 bouton_ = s.addSurface("bouton", panels=path.panels)
 bouton_.setStyle('both', color="blue")
 bouton_.setAction('both', [sv], "reflect")

examples/S15_python/template.py

@@ -13,12 +13,12 @@
 __author__ = "Dilawar Singh"
 __email__ = "[email protected]"
 
-import smoldyn 
+import smoldyn
 
 # Model parameters
-K_FWD = 0.001    # substrate-enzyme association reaction rate
-K_BACK = 1       # complex dissociation reaction rate
-K_PROD = 1       # complex reaction rate to product
+K_FWD = 0.001  # substrate-enzyme association reaction rate
+K_BACK = 1  # complex dissociation reaction rate
+K_PROD = 1  # complex reaction rate to product
 
 # Simulation starts with declaring a Simulation object with the system boundaries.
 s = smoldyn.Simulation(low=[-1, -1], high=[1, 1])
@@ -36,30 +36,35 @@
 # as well. Here, `all` molecules reflect at both surface faces.
 sph1 = smoldyn.Sphere(center=(0, 0), radius=1, slices=50)
 membrane = s.addSurface("membrane", panels=[sph1])
-membrane.setAction('both', [S, E, P, ES], "reflect")
-membrane.setStyle('both', color="black", thickness=1)
+membrane.setAction("both", [S, E, P, ES], "reflect")
+membrane.setStyle("both", color="black", thickness=1)
 
 # Define a compartment, which is region inside the 'membrane' surface.
 inside = s.addCompartment(name="inside", surface=membrane, point=[0, 0])
 
 # Chemical reactions. Here, E + S <-> ES -> P
 r1 = s.addBidirectionalReaction(
-    "r1", subs=[(E,"front"), (S,"bsoln")], prds=[(ES,"front")], kf=K_FWD, kb=K_BACK)
+    "r1", subs=[(E, "front"), (S, "bsoln")], prds=[(ES, "front")], kf=K_FWD, kb=K_BACK
+)
 r1.reverse.productPlacement("pgemmax", 0.2)
 
 r2 = s.addReaction(
-    "r2", subs=[(ES, "front")], prds=[(E, "front"), (P, "bsoln")], rate=K_PROD)
+    "r2", subs=[(ES, "front")], prds=[(E, "front"), (P, "bsoln")], rate=K_PROD
+)
 
 # Place molecules for initial condition
 inside.addMolecules(S, 500)
 membrane.addMolecules((E, "front"), 100)
 
 # Output and other run-time commands
-s.setOutputFile('templateout.txt', True)
+s.setOutputFile("templateout.txt", True)
 s.addCommand("molcountheader templateout.txt", "B")
 s.addCommand("molcount templateout.txt", "N", step=10)
 
 s.setGraphics(
-    "opengl_good", bg_color="white", frame_thickness=1,
-    text_display=["time", S, (E, "front"), (ES, "front"), P] )
+    "opengl_good",
+    bg_color="white",
+    frame_thickness=1,
+    text_display=["time", S, (E, "front"), (ES, "front"), P],
+)
 s = s.run(stop=10, dt=0.01)

examples/S7_surfaces/stick2.py

@@ -11,26 +11,28 @@
 
 s = smoldyn.Simulation(low=[0, 0], high=[100, 100])
 red = s.addSpecies("red", color="red", difc=dict(all=3, front=0), display_size=5)
-yellow = s.addSpecies("yellow", color="black", difc=dict(soln=3, back=1), display_size=5)
+yellow = s.addSpecies(
+    "yellow", color="black", difc=dict(soln=3, back=1), display_size=5
+)
 blue = s.addSpecies("blue", color="blue", difc=3, display_size=5)
 
 red.addToSolution(100)
 yellow.addToSolution(50, pos=(50, 50))
 blue.addToSolution(50, pos=(20, 20))
 
 # Construct a closed path in 2D.
-p = s.addPath2D((0, 0), (100, 0), (100, 100), (0, 100), closed=True)
+p = s.addPath2D([(0, 0), (100, 0), (100, 100), (0, 100)], closed=True)
 walls = s.addSurface("walls", panels=p.panels)
-walls.setAction('both', [red, yellow, blue], "reflect")
-walls.setStyle('both', color="black")
+walls.setAction("both", [red, yellow, blue], "reflect")
+walls.setStyle("both", color="black")
 
 sph = smoldyn.Sphere(center=(50, 50), radius=20, slices=20)
 surf = s.addSurface("stick", panels=[sph])
 surf.setRate(red, "fsoln", "front", rate=1, revrate=0.1)
 surf.setRate(yellow, "bsoln", "back", rate=1, revrate=0.1)
 surf.setRate(blue, "fsoln", "bsoln", rate=1, revrate=0.1)
-surf.setStyle('front', color=(1, 0.7, 0))
-surf.setStyle('back', color=(0.6, 0, 0.6))
+surf.setStyle("front", color=(1, 0.7, 0))
+surf.setStyle("back", color=(0.6, 0, 0.6))
 surf.addMolecules((red, "front"), 100)
 
 s.setGraphics("opengl")

examples/S99_more/maze/maze.txt

@@ -0,0 +1,134 @@
+-0.5 -0.5 -0.5 9.5
+-0.5 9.5 9 9.5
+9.5 -0.5 9.5 9.5
+0 -0.5 9.5 -0.5
+0.5 -0.5 0.5 0.5
+0.5 2.5 -0.5 2.5
+-0.5 2.5 0.5 2.5
+0.5 4.5 -0.5 4.5
+-0.5 4.5 0.5 4.5
+0.5 5.5 0.5 6.5
+0.5 7.5 -0.5 7.5
+-0.5 7.5 0.5 7.5
+0.5 7.5 0.5 8.5
+1.5 -0.5 1.5 0.5
+0.5 0.5 0.5 -0.5
+1.5 1.5 0.5 1.5
+0.5 1.5 1.5 1.5
+1.5 5.5 0.5 5.5
+1.5 6.5 0.5 6.5
+1.5 5.5 1.5 6.5
+0.5 5.5 1.5 5.5
+0.5 6.5 0.5 5.5
+0.5 6.5 1.5 6.5
+0.5 8.5 0.5 7.5
+1.5 7.5 1.5 8.5
+1.5 0.5 1.5 -0.5
+2.5 2.5 1.5 2.5
+1.5 2.5 1.5 1.5
+2.5 3.5 1.5 3.5
+2.5 2.5 2.5 3.5
+1.5 2.5 2.5 2.5
+1.5 3.5 2.5 3.5
+2.5 3.5 2.5 4.5
+1.5 6.5 1.5 5.5
+1.5 8.5 1.5 7.5
+3.5 0.5 2.5 0.5
+3.5 1.5 2.5 1.5
+3.5 0.5 3.5 1.5
+2.5 0.5 3.5 0.5
+2.5 1.5 3.5 1.5
+3.5 2.5 2.5 2.5
+2.5 3.5 2.5 2.5
+2.5 2.5 3.5 2.5
+3.5 2.5 3.5 3.5
+3.5 3.5 3.5 4.5
+2.5 4.5 2.5 3.5
+3.5 4.5 3.5 5.5
+3.5 5.5 2.5 5.5
+3.5 6.5 2.5 6.5
+2.5 5.5 3.5 5.5
+3.5 7.5 2.5 7.5
+2.5 6.5 3.5 6.5
+2.5 7.5 3.5 7.5
+3.5 8.5 3.5 9.5
+3.5 1.5 3.5 0.5
+4.5 1.5 3.5 1.5
+3.5 1.5 4.5 1.5
+4.5 3.5 3.5 3.5
+3.5 3.5 3.5 2.5
+4.5 3.5 4.5 4.5
+3.5 4.5 3.5 3.5
+3.5 3.5 4.5 3.5
+3.5 5.5 3.5 4.5
+4.5 5.5 4.5 6.5
+4.5 7.5 3.5 7.5
+3.5 7.5 4.5 7.5
+3.5 9.5 3.5 8.5
+5.5 0.5 5.5 1.5
+5.5 1.5 4.5 1.5
+4.5 1.5 5.5 1.5
+5.5 3.5 4.5 3.5
+5.5 2.5 5.5 3.5
+4.5 4.5 4.5 3.5
+4.5 3.5 5.5 3.5
+5.5 4.5 4.5 4.5
+5.5 3.5 5.5 4.5
+4.5 4.5 5.5 4.5
+4.5 6.5 4.5 5.5
+5.5 6.5 5.5 7.5
+5.5 8.5 4.5 8.5
+4.5 8.5 5.5 8.5
+6.5 0.5 5.5 0.5
+6.5 -0.5 6.5 0.5
+5.5 0.5 5.5 -0.5
+6.5 1.5 5.5 1.5
+6.5 0.5 6.5 1.5
+5.5 1.5 5.5 0.5
+5.5 0.5 6.5 0.5
+5.5 1.5 6.5 1.5
+6.5 2.5 5.5 2.5
+5.5 3.5 5.5 2.5
+5.5 2.5 6.5 2.5
+6.5 3.5 5.5 3.5
+5.5 4.5 5.5 3.5
+5.5 3.5 6.5 3.5
+6.5 5.5 5.5 5.5
+5.5 5.5 6.5 5.5
+6.5 7.5 5.5 7.5
+5.5 7.5 5.5 6.5
+5.5 7.5 6.5 7.5
+7.5 -0.5 7.5 0.5
+6.5 0.5 6.5 -0.5
+6.5 1.5 6.5 0.5
+7.5 0.5 7.5 1.5
+7.5 2.5 6.5 2.5
+7.5 3.5 6.5 3.5
+6.5 2.5 7.5 2.5
+6.5 3.5 7.5 3.5
+7.5 6.5 7.5 7.5
+7.5 7.5 7.5 8.5
+8.5 -0.5 8.5 0.5
+7.5 0.5 7.5 -0.5
+8.5 0.5 7.5 0.5
+7.5 1.5 7.5 0.5
+7.5 0.5 8.5 0.5
+8.5 2.5 8.5 3.5
+8.5 4.5 7.5 4.5
+8.5 3.5 8.5 4.5
+7.5 4.5 8.5 4.5
+7.5 7.5 7.5 6.5
+8.5 8.5 7.5 8.5
+7.5 8.5 7.5 7.5
+7.5 8.5 8.5 8.5
+8.5 8.5 8.5 9.5
+8.5 0.5 8.5 -0.5
+9.5 1.5 8.5 1.5
+8.5 1.5 9.5 1.5
+9.5 2.5 8.5 2.5
+8.5 3.5 8.5 2.5
+8.5 2.5 9.5 2.5
+8.5 4.5 8.5 3.5
+9.5 5.5 8.5 5.5
+8.5 5.5 9.5 5.5
+8.5 9.5 8.5 8.5

examples/S99_more/maze/maze_solve.py

@@ -0,0 +1,56 @@
+#
+# Solve a maze using brute force
+#
+
+__author__ = "Dilawar Singh"
+__email__ = "[email protected]"
+
+import math
+import smoldyn
+
+from pathlib import Path
+import typing as T
+
+
+def add_maze(s, mazefile) -> T.List[smoldyn.Panel]:
+    """Add maze"""
+    panels = []
+    offset, scale = 1.5, 10
+    with open(mazefile, "r") as f:
+        for i, ll in enumerate(f.read().strip().split("\n")):
+            l = [scale * (offset + float(x)) for x in ll.split()]
+            panels += s.addPath2D([(l[0], l[1]), (l[2], l[3])]).panels
+
+    # close the entry notch
+    r = s.addRectangle(corner=[10, 10], dimensions=[30], axis="+y", name="r")
+    panels.append(r)
+    return panels
+
+
+s = smoldyn.Simulation(low=[0, 0], high=[120, 120])
+
+A = s.addSpecies("A", difc=2, color="blue")
+A.addToSolution(1000, pos=[15, 15])
+
+B = s.addSpecies("B", difc=0, color="black", display_size=3)
+B.addToSolution(10, lowpos=[105, 112], highpos=[110, 112])
+
+panels = add_maze(s, Path(__file__).parent / "maze.txt")
+maze = s.addSurface("maze", panels=panels)
+maze.setAction("front", [A], "reflect")
+maze.setAction("back", [A], "reflect")
+maze.setStyle("both", thickness=1, color="red")
+
+# When any A meets B, maze is solved. So we set a reaction between A and B
+s.addReaction("done", [A, B], [], rate=10)
+
+# Stop when A + B -> ∅ happens i.e. maze is solved.
+s.addOutputData('posdata')
+s.addCommand("molpos B posdata", "E")
+s.addCommand("ifless B 10 stop", "E")
+
+s.addGraphics("opengl", iter=50)
+s.run(3000, dt=0.01, quit_at_end=True)
+
+print(s.getOutputData("posdata"))
+print('all done')

source/Smoldyn/smolsim.cpp

@@ -2533,8 +2533,16 @@ int simulatetimestep(simptr sim) {
 	sim->time+=sim->dt;													// --- end of time step ---
 	simsetvariable(sim,"time",sim->time);
 	er=simdocommands(sim);
-	if(er) return er;
+#ifdef COMPILE_AS_PY_MODULE
+    if(er == 7) {
+        fprintf(stdout, "command stop");
+        sim->tmax = sim->time;
+        sim->tbreak = sim->time;
+        er = 0;
+    }
+#endif
 
+	if(er) return er;
 
 	if(sim->time>=sim->tmax) return 1;
 	if(sim->time>=sim->tbreak) return 10;

source/python/CMakeLists.txt

@@ -11,7 +11,6 @@ target_compile_options(_pysmoldyn PRIVATE -DENABLE_PYTHON_CALLBACK)
 # especially where scanf is used for user input.
 target_compile_options(_pysmoldyn PRIVATE -DCOMPILE_AS_PY_MODULE)
 
-
 target_include_directories(_pysmoldyn PRIVATE ${Python3_INCLUDE_DIRS} ${PYBIND11_SOURCE_DIR}/include)
 
 # This is suggested by pybind11: reduces binary size and disables some warnings.