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Comparing branches/development/src/math/CubicSpline.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1855 by gezelter, Tue Apr 2 18:31:51 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "math/CubicSpline.hpp"
44 – #include "utils/simError.h"
44   #include <cmath>
45 + #include <cassert>
46   #include <cstdio>
47   #include <algorithm>
48  
# Line 60 | Line 60 | void CubicSpline::addPoints(const vector<RealType>& xp
60   void CubicSpline::addPoints(const vector<RealType>& xps,
61                              const vector<RealType>& yps) {
62    
63 <  if (xps.size() != yps.size()) {
64 <    printf( painCave.errMsg,
65 <            "CubicSpline::addPoints was passed vectors of different length!\n");
66 <    painCave.severity = OPENMD_ERROR;
67 <    painCave.isFatal = 1;
68 <    simError();    
69 <  }
70 <
71 <  for (int i = 0; i < xps.size(); i++)
63 >  assert(xps.size() == yps.size());
64 >  
65 >  for (unsigned int i = 0; i < xps.size(); i++)
66      data_.push_back(make_pair(xps[i], yps[i]));
67   }
68  
# Line 152 | Line 146 | void CubicSpline::generate() {
146                                 c[1] + c[0]) / (data_[3].first - data_[0].first);
147    
148    fpn = c[n-2] + b[n-2]*(c[n-2] - c[n-3])/(b[n-3] + b[n-2]);
149 <
149 >  
150    if (n > 3)  fpn = fpn + b[n-2] *
151 <    (c[n-2] - c[n-3] - (b[n-3] + b[n-2]) *
152 <     (c[n-3] - c[n-4])/(b[n-3] + b[n-4]))/(data_[n-1].first - data_[n-4].first);
151 >                (c[n-2] - c[n-3] - (b[n-3] + b[n-2]) *
152 >                 (c[n-3] - c[n-4])/(b[n-3] + b[n-4])) /
153 >                (data_[n-1].first - data_[n-4].first);
154    
160 –  
155    // Calculate the right hand side and store it in C.
156    
157    c[n-1] = 3.0 * (fpn - c[n-2]);
# Line 203 | Line 197 | RealType CubicSpline::getValueAt(RealType t) {
197    //   value of spline at t.
198    
199    if (!generated) generate();
206 –  RealType dt;
200    
201 <  if ( t < data_[0].first || t > data_[n-1].first ) {    
202 <    sprintf( painCave.errMsg,
210 <             "CubicSpline::getValueAt was passed a value outside the range of the spline!\n");
211 <    painCave.severity = OPENMD_ERROR;
212 <    painCave.isFatal = 1;
213 <    simError();    
214 <  }
201 >  assert(t > data_.front().first);
202 >  assert(t < data_.back().first);
203  
204    //  Find the interval ( x[j], x[j+1] ) that contains or is nearest
205    //  to t.
206  
219 –  int j;
220 –
207    if (isUniform) {    
208      
209      j = max(0, min(n-1, int((t - data_[0].first) * dx)));  
# Line 237 | Line 223 | RealType CubicSpline::getValueAt(RealType t) {
223    //  Evaluate the cubic polynomial.
224    
225    dt = t - data_[j].first;
226 <  return data_[j].second + dt*(b[j] + dt*(c[j] + dt*d[j]));
241 <  
226 >  return data_[j].second + dt*(b[j] + dt*(c[j] + dt*d[j]));  
227   }
228  
229  
# Line 251 | Line 236 | pair<RealType, RealType> CubicSpline::getValueAndDeriv
236    //   pair containing value of spline at t and first derivative at t
237  
238    if (!generated) generate();
254 –  RealType dt;
239    
240 <  if ( t < data_.front().first || t > data_.back().first ) {    
241 <    sprintf( painCave.errMsg,
258 <             "CubicSpline::getValueAndDerivativeAt was passed a value outside the range of the spline!\n");
259 <    painCave.severity = OPENMD_ERROR;
260 <    painCave.isFatal = 1;
261 <    simError();    
262 <  }
240 >  assert(t > data_.front().first);
241 >  assert(t < data_.back().first);
242  
243    //  Find the interval ( x[j], x[j+1] ) that contains or is nearest
244    //  to t.
245  
267 –  int j;
268 –
246    if (isUniform) {    
247      
248      j = max(0, min(n-1, int((t - data_[0].first) * dx)));  
# Line 286 | Line 263 | pair<RealType, RealType> CubicSpline::getValueAndDeriv
263    
264    dt = t - data_[j].first;
265  
266 <  RealType yval = data_[j].second + dt*(b[j] + dt*(c[j] + dt*d[j]));
267 <  RealType dydx = b[j] + dt*(2.0 * c[j] + 3.0 * dt * d[j]);
266 >  yval = data_[j].second + dt*(b[j] + dt*(c[j] + dt*d[j]));
267 >  dydx = b[j] + dt*(2.0 * c[j] + 3.0 * dt * d[j]);
268    
269    return make_pair(yval, dydx);
270   }

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