Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Tasks.h
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1 
8 #ifndef SWOOSE_TASKS_H
9 #define SWOOSE_TASKS_H
10 
13 #include <Utils/CalculatorBasics.h>
16 #include <Utils/IO/Yaml.h>
17 #include <yaml-cpp/yaml.h>
18 #include <fstream>
19 #include <ostream>
20 
21 namespace Scine {
22 namespace StructurePreparation {
23 class StructureProcessor;
24 } // namespace StructurePreparation
25 
26 namespace Utils {
27 class MolecularDynamics;
28 class XyzStreamHandler;
29 } // namespace Utils
30 
31 namespace Swoose {
32 namespace Tasks {
33 
35 void runPDBPreparationTask(StructurePreparation::StructureProcessor processor, const std::string& structureFile,
36  const std::string& mode, Core::Log& log);
37 
39 void runMMCalculationTask(Core::Calculator& calculator, const std::string& structureFile,
40  Utils::PropertyList properties, Core::Log& log);
41 
43 void runQmmmCalculationTask(Core::Calculator& calculator, const std::string& structureFile,
44  Utils::PropertyList properties, Core::Log& log, const YAML::Node& yamlNode);
45 
47 void runSFAMParametrizationTask(Core::MMParametrizer& parametrizer, const std::string& structureFile, Core::Log& log);
48 
50 void runMDSimulationTask(Utils::MolecularDynamics& md, const std::string& structureFile, Core::Log& log);
51 
53 void runMMOptimizationTask(Core::Calculator& calculator, Utils::GeometryOptimizerBase& optimizer,
54  const std::string& structureFile, Core::Log& log, const YAML::Node& yamlNode);
55 
57 template<class OptimizerType>
58 void runQmmmOptimizationTask(Core::Calculator& calculator, Utils::QmmmGeometryOptimizer<OptimizerType>& optimizer,
59  const std::string& structureFile, Core::Log& log, const YAML::Node& yamlNode);
60 
62 void runQmRegionSelectionTask(const std::string& structureFile, Core::Log& log, YAML::Node& yamlNode,
63  std::string yamlSettingsPath);
64 
65 } // namespace Tasks
66 } // namespace Swoose
67 } // namespace Scine
68 
69 #endif // SWOOSE_TASKS_H