[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/ExtendedSystem.cpp

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 476 by gezelter, Tue Apr 8 12:50:18 2003 UTC

#	Line 172 \| Line 172 \| void ExtendedSystem::AffineTransform( double oldBox[3]
172		double r[3];
173		double boxNum[3];
174		double percentScale[3];
175	+	double delta[3];
176		double rxi, ryi, rzi;
177
178		molecules = entry_plug->molecules;
#	Line 181 \| Line 182 \| void ExtendedSystem::AffineTransform( double oldBox[3]
182		percentScale[1] = (newBox[1] - oldBox[1]) / oldBox[1];
183		percentScale[2] = (newBox[2] - oldBox[2]) / oldBox[2];
184
184	–	std::cerr << "ps = " << percentScale[0] <<" " << percentScale[1] << " " << percentScale[2] << "\n";
185	–
186	–
185		for (i=0; i < entry_plug->n_mol; i++) {
186
187		molecules[i].getCOM(r);
#	Line 199 \| Line 197 \| void ExtendedSystem::AffineTransform( double oldBox[3]
197		boxNum[2] = oldBox[2] * copysign(1.0,r[2]) *
198		(double)(int)(fabs(r[2]/oldBox[2]) + 0.5);
199
202	–
203	–	std::cerr << "boxNum = " << boxNum[0] << " " << boxNum[1] << " " << boxNum[2] << "\n";
204	–
200		rxi = r[0] - boxNum[0];
201		ryi = r[1] - boxNum[1];
202		rzi = r[2] - boxNum[2];
#	Line 211 \| Line 206 \| void ExtendedSystem::AffineTransform( double oldBox[3]
206		ryi += ryi*percentScale[1];
207		rzi += rzi*percentScale[2];
208
209	<	r[0] = rxi + boxNum[0];
210	<	r[1] = ryi + boxNum[1];
211	<	r[2] = rzi + boxNum[2];
209	>	delta[0] = r[0] - (rxi + boxNum[0]);
210	>	delta[1] = r[1] - (ryi + boxNum[1]);
211	>	delta[2] = r[2] - (rzi + boxNum[2]);
212
213	<	molecules[i].moveCOM(r);
213	>	molecules[i].moveCOM(delta);
214		}
215		}

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