move monte carlo docker back to dockers

learningmatter-mit · Jul 9, 2020 · 006d7ee · 006d7ee
1 parent 8b7ace3
commit 006d7ee
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Showing 6 changed files with 10 additions and 8 deletions.
diff --git a/moldocker/dockers/__init__.py b/moldocker/dockers/__init__.py
@@ -3,5 +3,6 @@
 from .serial import SerialDocker
 from .success import SuccessDocker
 from .subdock import Subdocker
+from .mcdocker import MonteCarloDocker
 
-__all__ = [BatchDocker, Subdocker, SerialDocker, SuccessDocker]
+__all__ = [BatchDocker, Subdocker, SerialDocker, SuccessDocker, MonteCarloDocker]
diff --git a/moldocker/mcarlo/mcdocker.py → moldocker/dockers/mcdocker.py b/moldocker/mcarlo/mcdocker.py → moldocker/dockers/mcdocker.py
diff --git a/moldocker/mcarlo/tests/test_mcdocker.py → moldocker/dockers/tests/test_mcdocker.py b/moldocker/mcarlo/tests/test_mcdocker.py → moldocker/dockers/tests/test_mcdocker.py
@@ -2,7 +2,7 @@
 import unittest as ut
 
 from moldocker.structure import Complex
-from moldocker.mcarlo import MonteCarloDocker
+from moldocker.dockers import MonteCarloDocker
 from moldocker.samplers import OriginSampler
 from moldocker.fitness import MinDistanceFitness
 

diff --git a/moldocker/mcarlo/__init__.py b/moldocker/mcarlo/__init__.py
@@ -2,6 +2,5 @@
 from .mcmc import MarkovChainMC, Action
 from .metropolis import Metropolis
 from .grower import Grower
-from .mcdocker import MonteCarloDocker
 
-__all__ = [MonteCarloDocker]
+__all__ = []
diff --git a/moldocker/mcarlo/metropolis.py b/moldocker/mcarlo/metropolis.py
@@ -3,7 +3,7 @@
 
 
 TEMPERATURE = 0.1
-NUM_STEPS = 50
+ATTEMPTS = 200
 
 
 class Metropolis(MarkovChainMC):
@@ -23,10 +23,10 @@ def __init__(self, *args, temperature, temperature_profile=None, **kwargs):
     @staticmethod
     def add_arguments(parser):
         parser.add_argument(
-            "--num_steps",
+            "--attempts",
             type=int,
             help="maximum number of Monte Carlo steps (default: %(default)s)",
-            default=NUM_STEPS,
+            default=ATTEMPTS,
         )
 
         parser.add_argument(

diff --git a/moldocker/utils/setup.py b/moldocker/utils/setup.py
@@ -58,6 +58,8 @@ def save_args(self):
 
 
 class SetupMonteCarloRun(SetupRun):
+    def get_docker_kwargs(self):
+        kwargs = ["temperature", "temperature_profile", "num_steps"
     def get_docker(self):
         classes = self.get_module_classes(mcarlo)
         cls = classes[self.args["docker"]]
@@ -66,6 +68,6 @@ def get_docker(self):
         fitness = self.get_fitness()
         host, guest = self.get_structures()
 
-        docker = cls(host, guest, sampler, fitness)
+        docker = cls(host, guest, sampler, fitness, **self.get_docker_kwargs)
 
         return docker