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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: AmberFF_bench.C,v 1.5 2002/06/16 19:12:55 oliver Exp $
#include <BALLBenchmarkConfig.h>
#include <BALL/CONCEPT/benchmark.h>
///////////////////////////
#include <BALL/MOLMEC/AMBER/amber.h>
#include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#include <BALL/FORMAT/PDBFile.h>
///////////////////////////
using namespace BALL;
START_BENCHMARK(AmberFF, 1.0, "$Id: AmberFF_bench.C,v 1.5 2002/06/16 19:12:55 oliver Exp $")
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
PDBFile pdb(BALL_BENCHMARK_DATA_PATH(AmberFF_bench.pdb));
System S;
pdb >> S;
AmberFF amber;
START_SECTION(20x setup, 0.05)
START_TIMER
for (int i = 0; i < 20; i++)
{
amber.setup(S);
}
STOP_TIMER
END_SECTION
START_SECTION(20x update w/o selection, 0.05)
START_TIMER
for (int i = 0; i < 20; i++)
{
amber.update();
}
STOP_TIMER
END_SECTION
START_SECTION(50x energy calculation w/o selection, 0.2)
START_TIMER
for (int i = 0; i < 50; i++)
{
amber.updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(50x force calculation w/o selection, 0.2)
START_TIMER
for (int i = 0; i < 50; i++)
{
amber.updateForces();
}
STOP_TIMER
END_SECTION
ForceFieldComponent* component;
START_SECTION(100x nonbonded energy calculation w/o selection, 0.1)
component = amber.getComponent("Amber NonBonded");
START_TIMER
for (Size i = 0; i < 100; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(5000x stretch energy calculation w/o selection, 0.1)
component = amber.getComponent("Amber Stretch");
START_TIMER
for (Size i = 0; i < 5000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(5000x bend energy calculation w/o selection, 0.1)
component = amber.getComponent("Amber Bend");
START_TIMER
for (Size i = 0; i < 5000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(5000x torsion energy calculation w/o selection, 0.1)
component = amber.getComponent("Amber Torsion");
START_TIMER
for (Size i = 0; i < 5000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
S.beginResidue()->select();
START_SECTION(50x update w/ selection, 0.05)
START_TIMER
for (int i = 0; i < 50; i++)
{
amber.update();
}
STOP_TIMER
END_SECTION
START_SECTION(200x energy calculation w/ selection, 0.2)
START_TIMER
for (int i = 0; i < 200; i++)
{
amber.updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(200x force calculation w/ selection, 0.2)
START_TIMER
for (int i = 0; i < 200; i++)
{
amber.updateForces();
}
STOP_TIMER
END_SECTION
START_SECTION(1000x nonbonded energy calculation w/ selection, 0.1)
component = amber.getComponent("Amber NonBonded");
START_TIMER
for (Size i = 0; i < 1000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(10000x stretch energy calculation w/ selection, 0.1)
component = amber.getComponent("Amber Stretch");
START_TIMER
for (Size i = 0; i < 10000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(10000x bend energy calculation w/ selection, 0.1)
component = amber.getComponent("Amber Bend");
START_TIMER
for (Size i = 0; i < 10000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
START_SECTION(10000x torsion energy calculation w/ selection, 0.1)
component = amber.getComponent("Amber Torsion");
START_TIMER
for (Size i = 0; i < 10000; i++)
{
component->updateEnergy();
}
STOP_TIMER
END_SECTION
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_BENCHMARK
|
