Allow multiple grids in arbdmodel

mrdna/arbdmodel/__init__.py

@@ -1180,15 +1180,18 @@ num {num}
 {dynamics}
 """.format(**particleParams))
                 if 'grid' in particleParams:
-                    if not isinstance(pt.grid, list): pt.grid = [pt.grid]
+                    grids = []
+                    scales = []
                     for g,s in pt.grid:
                         ## TODO, use Path.relative_to?
                         try:
-                            fh.write("gridFile {}\n".format(g.relative_to(os.getcwd())))
+                            grids.append(str( g.relative_to(os.getcwd()) ))
                         except:
-                            fh.write("gridFile {}\n".format(g))
+                            grids.append(str(g))
+                        scales.append(str(s))
 
-                        fh.write("gridFileScale {}\n".format(s))
+                    fh.write("gridFile {}\n".format(" ".join(grids)))
+                    fh.write("gridFileScale {}\n".format(" ".join(scales)))
 
                 else:
                     fh.write("gridFile {}/null.dx\n".format(self.potential_directory))

mrdna/segmentmodel.py

@@ -3856,18 +3856,16 @@ proc calcforces {} {
         self.grid_potentials.append((grid_file,scale,per_nucleotide, filter_fn))
 
     def _apply_grid_potentials_to_beads(self, bead_type_dict ):
-        if len(self.grid_potentials) > 1:
-            raise NotImplementedError("Multiple grid potentials are not yet supported")
-
-        def add_grid_to_type(particle_type):
-            if particle_type.name[0] == "O": return
-            s = scale*particle_type.nts if per_nucleotide else scale
-            try:
-                particle_type.grid = particle_type.grid + (grid_file, s)
-            except:
-                particle_type.grid = tuple((grid_file, s))
-
         for grid_file, scale, per_nucleotide, filter_fn in self.grid_potentials:
+            def add_grid_to_type(particle_type):                
+                if particle_type.name[0] == "O": return
+                s = scale*particle_type.nts if per_nucleotide else scale
+                try:
+                    particle_type.grid = list(particle_type.grid) + [(grid_file, s)]
+                except:
+                    particle_type.grid = [(grid_file, s)]
+                particle_type.grid = tuple(particle_type.grid)
+                
             if filter_fn is None:
                 for key,particle_type in bead_type_dict.items():
                     add_grid_to_type(particle_type)