VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2

monte_carlo.h
Go to the documentation of this file.
1 /*
2 
3  Copyright (c) 2006-2010, The Scripps Research Institute
4 
5  Licensed under the Apache License, Version 2.0 (the "License");
6  you may not use this file except in compliance with the License.
7  You may obtain a copy of the License at
8 
9  http://www.apache.org/licenses/LICENSE-2.0
10 
11  Unless required by applicable law or agreed to in writing, software
12  distributed under the License is distributed on an "AS IS" BASIS,
13  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
14  See the License for the specific language governing permissions and
15  limitations under the License.
16 
17  Author: Dr. Oleg Trott <ot14@columbia.edu>,
18  The Olson Lab,
19  The Scripps Research Institute
20 
21 */
22 
23 #ifndef VINA_MONTE_CARLO_H
24 #define VINA_MONTE_CARLO_H
25 
26 #include "ssd.h"
27 #include "incrementable.h"
28 
29 struct monte_carlo {
30  unsigned num_steps;
37  monte_carlo() : num_steps(2500), temperature(1.2), hunt_cap(10, 1.5, 10), min_rmsd(0.5), num_saved_mins(50), mutation_amplitude(2) {} // T = 600K, R = 2cal/(K*mol) -> temperature = RT = 1.2; num_steps = 50*lig_atoms = 2500
38 
39  output_type operator()(model& m, const precalculate& p, const igrid& ig, const precalculate& p_widened, const igrid& ig_widened, const vec& corner1, const vec& corner2, incrementable* increment_me, rng& generator) const;
40  output_type many_runs(model& m, const precalculate& p, const igrid& ig, const vec& corner1, const vec& corner2, sz num_runs, rng& generator) const;
41 
42  void single_run(model& m, output_type& out, const precalculate& p, const igrid& ig, rng& generator) const;
43  // out is sorted
44  void operator()(model& m, output_container& out, const precalculate& p, const igrid& ig, const precalculate& p_widened, const igrid& ig_widened, const vec& corner1, const vec& corner2, incrementable* increment_me, rng& generator) const;
45  void many_runs(model& m, output_container& out, const precalculate& p, const igrid& ig, const vec& corner1, const vec& corner2, sz num_runs, rng& generator) const;
46 
47 };
48 
49 #endif
50