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root/OpenMD/branches/development/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing branches/development/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

# Line 36 | Line 36
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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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  
# Line 124 | Line 125 | namespace OpenMD {
125        }
126      }
127      
128 <    // set vraw to be the unmodulated potential
129 <    lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
130 <    curSnapshot->statData[Stats::VRAW] = lrPot_;
128 >    // set rawPotential to be the unmodulated potential
129 >    lrPot_ = curSnapshot->getLongRangePotential();
130 >    curSnapshot->setRawPotential(lrPot_);
131      
132      // modulate the potential and update the snapshot
133      lrPot_ *= factor_;
134 <    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
134 >    curSnapshot->setLongRangePotential(lrPot_);
135      
136      // scale the pressure tensor
137 <    tempTau = curSnapshot->statData.getTau();
137 >    tempTau = curSnapshot->getStressTensor();
138      tempTau *= factor_;
139 <    curSnapshot->statData.setTau(tempTau);
139 >    curSnapshot->setStressTensor(tempTau);
140  
141      // now, on to the applied restraining potentials (if needed):
142      RealType restPot_local = 0.0;
# Line 143 | Line 144 | namespace OpenMD {
144      
145      if (simParam->getUseRestraints()) {
146        // do restraints from RestraintForceManager:
146 –      //restPot_local = doRestraints(1.0 - factor_);    
147        restPot_local = doRestraints(1.0 - factor_);      
148        vHarm_local = getUnscaledPotential();
149      }
# Line 161 | Line 161 | namespace OpenMD {
161   #endif
162  
163      // give the final values to stats
164 <    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
165 <    curSnapshot->statData[Stats::VHARM] = vHarm_;
164 >    curSnapshot->setLongRangePotential(lrPot_);
165 >    curSnapshot->setRestraintPotential(vHarm_);
166    }  
167   }

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