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root/group/branches/no-template-branch/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs.
Revision 588 by gezelter, Thu Jul 10 17:10:56 2003 UTC

# Line 4 | Line 4 | using namespace std;
4  
5   #ifdef IS_MPI
6   #include <mpi.h>
7 – #include <mpi++.h>
7   #endif //is_mpi
8  
9   #include "Thermo.hpp"
10   #include "SRI.hpp"
11   #include "Integrator.hpp"
12 + #include "simError.h"
13  
14   #ifdef IS_MPI
15   #define __C
# Line 72 | Line 72 | double Thermo::getKinetic(){
72      }
73    }
74   #ifdef IS_MPI
75 <  MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
75 >  MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,
76 >                MPI_SUM, MPI_COMM_WORLD);
77    kinetic = kinetic_global;
78   #endif //is_mpi
79  
# Line 92 | Line 93 | double Thermo::getPotential(){
93    nSRI = entry_plug->n_SRI;
94  
95    potential_local = 0.0;
96 +  potential = 0.0;
97    potential_local += entry_plug->lrPot;
98  
99    for( el=0; el<entry_plug->n_mol; el++ ){    
# Line 100 | Line 102 | double Thermo::getPotential(){
102  
103    // Get total potential for entire system from MPI.
104   #ifdef IS_MPI
105 <  MPI::COMM_WORLD.Allreduce(&potential_local,&potential,1,MPI_DOUBLE,MPI_SUM);
105 >  MPI_Allreduce(&potential_local,&potential,1,MPI_DOUBLE,
106 >                MPI_SUM, MPI_COMM_WORLD);
107   #else
108    potential = potential_local;
109   #endif // is_mpi
110  
111 + #ifdef IS_MPI
112 +  /*
113 +  std::cerr << "node " << worldRank << ": after pot = " << potential << "\n";
114 +  */
115 + #endif
116 +
117    return potential;
118   }
119  
# Line 120 | Line 129 | double Thermo::getTemperature(){
129  
130    const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
131    double temperature;
123 –  int ndf_local, ndf;
132    
133 <  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
134 <    - entry_plug->n_constraints;
133 >  temperature = ( 2.0 * this->getKinetic() ) / ((double)entry_plug->ndf * kb );
134 >  return temperature;
135 > }
136  
137 < #ifdef IS_MPI
129 <  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
130 < #else
131 <  ndf = ndf_local;
132 < #endif
137 > double Thermo::getEnthalpy() {
138  
139 <  ndf = ndf - 3;
139 >  const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
140 >  double u, p, v;
141 >  double press[3][3];
142 >
143 >  u = this->getTotalE();
144 >
145 >  this->getPressureTensor(press);
146 >  p = (press[0][0] + press[1][1] + press[2][2]) / 3.0;
147 >
148 >  v = this->getVolume();
149 >
150 >  return (u + (p*v)/e_convert);
151 > }
152 >
153 > double Thermo::getVolume() {
154 >
155 >  return entry_plug->boxVol;
156 > }
157 >
158 > double Thermo::getPressure() {
159 >
160 >  // Relies on the calculation of the full molecular pressure tensor
161    
162 <  temperature = ( 2.0 * this->getKinetic() ) / ( ndf * kb );
163 <  return temperature;
162 >  const double p_convert = 1.63882576e8;
163 >  double press[3][3];
164 >  double pressure;
165 >
166 >  this->getPressureTensor(press);
167 >
168 >  pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0;
169 >
170 >  return pressure;
171   }
172  
140 – double Thermo::getPressure(){
173  
174 < //  const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
175 < // const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
176 < //  const double conv_A_m = 1.0E-10; //convert A -> m
174 > void Thermo::getPressureTensor(double press[3][3]){
175 >  // returns pressure tensor in units amu*fs^-2*Ang^-1
176 >  // routine derived via viral theorem description in:
177 >  // Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
178  
179 <  return 0.0;
179 >  const double e_convert = 4.184e-4;
180 >
181 >  double molmass, volume;
182 >  double vcom[3];
183 >  double p_local[9], p_global[9];
184 >  int i, j, k, nMols;
185 >  Molecule* molecules;
186 >
187 >  nMols = entry_plug->n_mol;
188 >  molecules = entry_plug->molecules;
189 >  //tau = entry_plug->tau;
190 >
191 >  // use velocities of molecular centers of mass and molecular masses:
192 >  for (i=0; i < 9; i++) {    
193 >    p_local[i] = 0.0;
194 >    p_global[i] = 0.0;
195 >  }
196 >
197 >  for (i=0; i < nMols; i++) {
198 >    molmass = molecules[i].getCOMvel(vcom);
199 >
200 >    p_local[0] += molmass * (vcom[0] * vcom[0]);
201 >    p_local[1] += molmass * (vcom[0] * vcom[1]);
202 >    p_local[2] += molmass * (vcom[0] * vcom[2]);
203 >    p_local[3] += molmass * (vcom[1] * vcom[0]);
204 >    p_local[4] += molmass * (vcom[1] * vcom[1]);
205 >    p_local[5] += molmass * (vcom[1] * vcom[2]);
206 >    p_local[6] += molmass * (vcom[2] * vcom[0]);
207 >    p_local[7] += molmass * (vcom[2] * vcom[1]);
208 >    p_local[8] += molmass * (vcom[2] * vcom[2]);
209 >  }
210 >
211 >  // Get total for entire system from MPI.
212 >
213 > #ifdef IS_MPI
214 >  MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
215 > #else
216 >  for (i=0; i<9; i++) {
217 >    p_global[i] = p_local[i];
218 >  }
219 > #endif // is_mpi
220 >
221 >  volume = entry_plug->boxVol;
222 >
223 >  for(i = 0; i < 3; i++) {
224 >    for (j = 0; j < 3; j++) {
225 >      k = 3*i + j;
226 >      press[i][j] = (p_global[k] - entry_plug->tau[k]*e_convert) / volume;
227 >    }
228 >  }
229   }
230  
231   void Thermo::velocitize() {
# Line 157 | Line 239 | void Thermo::velocitize() {
239    const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc.
240    double av2;
241    double kebar;
160 –  int ndf, ndf_local; // number of degrees of freedom
161 –  int ndfRaw, ndfRaw_local; // the raw number of degrees of freedom
242    int n_atoms;
243    Atom** atoms;
244    DirectionalAtom* dAtom;
# Line 172 | Line 252 | void Thermo::velocitize() {
252    n_oriented    = entry_plug->n_oriented;
253    n_constraints = entry_plug->n_constraints;
254    
255 <  // Raw degrees of freedom that we have to set
256 <  ndfRaw_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented;
177 <
178 <  // Degrees of freedom that can contain kinetic energy
179 <  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
180 <    - entry_plug->n_constraints;
255 >  kebar = kb * temperature * (double)entry_plug->ndf /
256 >    ( 2.0 * (double)entry_plug->ndfRaw );
257    
182 – #ifdef IS_MPI
183 –  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
184 –  MPI::COMM_WORLD.Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM);
185 – #else
186 –  ndfRaw = ndfRaw_local;
187 –  ndf = ndf_local;
188 – #endif
189 –  ndf = ndf - 3;
190 –
191 –  kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw );
192 –  
258    for(vr = 0; vr < n_atoms; vr++){
259      
260      // uses equipartition theory to solve for vbar in angstrom/fs
261  
262      av2 = 2.0 * kebar / atoms[vr]->getMass();
263      vbar = sqrt( av2 );
264 <
264 >
265   //     vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() );
266      
267      // picks random velocities from a gaussian distribution
# Line 245 | Line 310 | void Thermo::velocitize() {
310  
311          vbar = sqrt( 2.0 * kebar * dAtom->getIyy() );
312          jy = vbar * gaussStream->getGaussian();
313 <
313 >        
314          vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
315          jz = vbar * gaussStream->getGaussian();
316          
# Line 285 | Line 350 | void Thermo::getCOMVel(double vdrift[3]){
350    }
351  
352   #ifdef IS_MPI
353 <  MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM);
354 <  MPI::COMM_WORLD.Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM);
353 >  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
354 >  MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
355   #else
356    mtot = mtot_local;
357    for(vd = 0; vd < 3; vd++) {

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