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root/OpenMD/branches/development/src/brains/Stats.cpp
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Comparing branches/development/src/brains/Stats.cpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

# Line 80 | Line 80 | namespace OpenMD {
80      Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic";
81      Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic";
82      Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
83 <    Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
84 <    Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential";
83 >    Stats::title_[VANDERWAALS_POTENTIAL] = "van der Waals Potential";
84      Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";    
85 +    Stats::title_[METALLIC_POTENTIAL] = "Metallic Potential";    
86 +    Stats::title_[HYDROGENBONDING_POTENTIAL] = "Hydrogen Bonding Potential";
87 +    Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
88      Stats::title_[BOND_POTENTIAL] = "Bond Potential";
89      Stats::title_[BEND_POTENTIAL] = "Bend Potential";
90      Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
91      Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential";
92 <    Stats::title_[VRAW] = "Raw Potential";
93 <    Stats::title_[VHARM] = "Harmonic Potential";
92 >    Stats::title_[RAW_POTENTIAL] = "Raw Potential";
93 >    Stats::title_[RESTRAINT_POTENTIAL] = "Restraint Potential";
94      Stats::title_[SHADOWH] = "Shadow Hamiltonian";
95      Stats::title_[PRESSURE_TENSOR_XX] = "P_xx";
96      Stats::title_[PRESSURE_TENSOR_XY] = "P_xy";
# Line 104 | Line 106 | namespace OpenMD {
106      Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
107      Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
108      Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total";
109 <    
109 >    Stats::title_[THERMAL_HELFANDMOMENT_X] = "Thermal Helfand Moment x";
110 >    Stats::title_[THERMAL_HELFANDMOMENT_Y] = "Thermal Helfand Moment y";
111 >    Stats::title_[THERMAL_HELFANDMOMENT_Z] = "Thermal Helfand Moment z";
112 >    Stats::title_[HEATFLUX_X]= "Heat Flux x component";  
113 >    Stats::title_[HEATFLUX_Y]= "Heat Flux y component";  
114 >    Stats::title_[HEATFLUX_Z]= "Heat Flux z component";  
115 >
116      Stats::units_[TIME] = "fs";
117      Stats::units_[TOTAL_ENERGY] = "kcal/mol";
118      Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
# Line 118 | Line 126 | namespace OpenMD {
126      Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
127      Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
128      Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
121 –    Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
129      Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
130      Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
131 +    Stats::units_[METALLIC_POTENTIAL] = "kcal/mol";
132 +    Stats::units_[HYDROGENBONDING_POTENTIAL] = "kcal/mol";
133 +    Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
134      Stats::units_[BOND_POTENTIAL] = "kcal/mol";
135      Stats::units_[BEND_POTENTIAL] = "kcal/mol";
136      Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
137      Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
138 <    Stats::units_[VRAW] = "kcal/mol";
139 <    Stats::units_[VHARM] = "kcal/mol";
138 >    Stats::units_[RAW_POTENTIAL] = "kcal/mol";
139 >    Stats::units_[RESTRAINT_POTENTIAL] = "kcal/mol";
140      Stats::units_[SHADOWH] = "kcal/mol";
141      Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
142      Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
# Line 142 | Line 152 | namespace OpenMD {
152      Stats::units_[BOX_DIPOLE_Z] = "C*m";
153      Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
154      Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable";
155 +    Stats::units_[THERMAL_HELFANDMOMENT_X] = "Ang*kcal/mol";
156 +    Stats::units_[THERMAL_HELFANDMOMENT_Y] = "Ang*kcal/mol";
157 +    Stats::units_[THERMAL_HELFANDMOMENT_Z] = "Ang*kcal/mol";
158 +    Stats::units_[HEATFLUX_X]="amu/fs^3";
159 +    Stats::units_[HEATFLUX_Y]="amu/fs^3";      
160 +    Stats::units_[HEATFLUX_Z]="amu/fs^3";      
161  
162      Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
163      Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
# Line 156 | Line 172 | namespace OpenMD {
172      Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
173      Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
174      Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
159 –    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
175      Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
176      Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
177 +    Stats::statsMap.insert(StatsMapType::value_type("METALLIC_POTENTIAL", METALLIC_POTENTIAL));
178 +    Stats::statsMap.insert(StatsMapType::value_type("HYDROGENBONDING_POTENTIAL", HYDROGENBONDING_POTENTIAL));
179 +    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
180      Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
181      Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
182      Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
183      Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL));
184 <    Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));    
185 <    Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));    
184 >    Stats::statsMap.insert(StatsMapType::value_type("RAW_POTENTIAL", RAW_POTENTIAL));    
185 >    Stats::statsMap.insert(StatsMapType::value_type("RESTRAINT_POTENTIAL", RESTRAINT_POTENTIAL));    
186      Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX));    
187      Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY));    
188      Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ));    
# Line 179 | Line 197 | namespace OpenMD {
197      Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));    
198      Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));    
199      Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL));    
200 <    Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH));    
200 >    Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH));
201 >    Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_X",THERMAL_HELFANDMOMENT_X));
202 >    Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Y",THERMAL_HELFANDMOMENT_Y));
203 >    Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Z",THERMAL_HELFANDMOMENT_Z));
204 >    Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_X",HEATFLUX_X));
205 >    Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Y",HEATFLUX_Y));
206 >    Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Z",HEATFLUX_Z));
207    }
208  
209   }

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