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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: compareForces.C,v 1.1.4.1 2007/03/25 21:32:21 oliver Exp $
//
// test program for the MMFF94 implementation
#include <BALL/common.h>
#include <BALL/DATATYPE/string.h>
#include <BALL/MATHS/vector3.h>
#include <BALL/FORMAT/lineBasedFile.h>
#include <cmath>
using namespace std;
using namespace BALL;
String dir;
Size wrong_types = 0;
File* out = 0;
float diff(double original, double our)
{
double x = original - our;
x = fabs(x);
if (x < 0.05) return 0;
return x / fabs(original);
}
int main(int argc, char** argv)
{
vector<Vector3> charmm_forces, ball_forces;
vector<String> names;
LineBasedFile clf("charmm.out");
while(clf.readLine())
{
vector<String> fields;
if (clf.getLine().split(fields) != 10)
{
Log.error() << "Not enough fields!" << std::endl;
return 0;
}
Vector3 v(fields[4].toFloat(),
fields[5].toFloat(),
fields[6].toFloat());
charmm_forces.push_back(-v);
}
LineBasedFile blf("BALL.out");
while(blf.readLine())
{
vector<String> fields;
if (blf.getLine().split(fields) != 4)
{
Log.error() << "Not enough fields!" << std::endl;
return 0;
}
Vector3 v(fields[1].toFloat(),
fields[2].toFloat(),
fields[3].toFloat());
names.push_back(fields[0]);
ball_forces.push_back(v);
}
if (charmm_forces.size() != ball_forces.size())
{
Log.error() << "Different number of atoms!" << std::endl;
return 0;
}
Log.precision(3);
float max_diff = 0.01;
for (Position p = 0; p < charmm_forces.size(); p++)
{
float d = std::max(std::max(diff(charmm_forces[p].x, ball_forces[p].x),
diff(charmm_forces[p].y, ball_forces[p].y)),
diff(charmm_forces[p].z, ball_forces[p].z));
if (d > max_diff)
{
String s(d);
s.truncate(4);
Log.error() << "*** " << names[p] << ": ******** " << s << std::endl
<< charmm_forces[p] << std::endl
<< ball_forces[p] << std::endl;
}
}
return 0;
}
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