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40 #include "enerdata_utils.h"
42 #include "gromacs/mdtypes/enerdata.h"
43 #include "gromacs/mdtypes/inputrec.h"
44 #include "gromacs/utility/fatalerror.h"
45 #include "gromacs/utility/smalloc.h"
47 gmx_enerdata_t::gmx_enerdata_t(int numEnergyGroups, int numFepLambdas) :
48 grpp(numEnergyGroups),
49 enerpart_lambda(numFepLambdas == 0 ? 0 : numFepLambdas + 1),
50 dhdlLambda(numFepLambdas == 0 ? 0 : numFepLambdas + 1),
51 foreign_grpp(numEnergyGroups)
55 static real sum_v(int n, gmx::ArrayRef<const real> v)
61 for (i = 0; (i < n); i++)
69 void sum_epot(const gmx_grppairener_t& grpp, real* epot)
73 /* Accumulate energies */
74 epot[F_COUL_SR] = sum_v(grpp.nener, grpp.ener[egCOULSR]);
75 epot[F_LJ] = sum_v(grpp.nener, grpp.ener[egLJSR]);
76 epot[F_LJ14] = sum_v(grpp.nener, grpp.ener[egLJ14]);
77 epot[F_COUL14] = sum_v(grpp.nener, grpp.ener[egCOUL14]);
79 /* lattice part of LR doesnt belong to any group
80 * and has been added earlier
82 epot[F_BHAM] = sum_v(grpp.nener, grpp.ener[egBHAMSR]);
85 for (i = 0; (i < F_EPOT); i++)
87 if (i != F_DISRESVIOL && i != F_ORIRESDEV)
89 epot[F_EPOT] += epot[i];
94 /* Adds computed dV/dlambda contributions to the requested outputs
96 * Also adds the dispersion correction dV/dlambda to the VdW term.
97 * Note that kinetic energy and constraint contributions are handled in sum_dkdl()
99 static void sum_dvdl(gmx_enerdata_t* enerd, const t_lambda& fepvals)
101 // Add dispersion correction to the VdW component
102 enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW];
104 for (size_t i = 0; i < enerd->enerpart_lambda.size(); i++)
106 enerd->dhdlLambda[i] += enerd->term[F_DVDL_VDW];
109 enerd->term[F_DVDL] = 0.0;
110 for (int i = 0; i < efptNR; i++)
112 if (fepvals.separate_dvdl[i])
114 /* could this be done more readably/compactly? */
118 case (efptMASS): index = F_DKDL; break;
119 case (efptCOUL): index = F_DVDL_COUL; break;
120 case (efptVDW): index = F_DVDL_VDW; break;
121 case (efptBONDED): index = F_DVDL_BONDED; break;
122 case (efptRESTRAINT): index = F_DVDL_RESTRAINT; break;
123 default: index = F_DVDL; break;
125 enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
128 fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n", efpt_names[i], i,
129 enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
134 enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
137 fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n", efpt_names[0], i,
138 enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
144 void accumulatePotentialEnergies(gmx_enerdata_t* enerd, gmx::ArrayRef<const real> lambda, const t_lambda* fepvals)
146 sum_epot(enerd->grpp, enerd->term);
150 /* Note that sum_dvdl() adds the dispersion correction enerd->dvdl_lin[efptVDW],
151 * so sum_dvdl() should be called before computing the foreign lambda energy differences.
153 sum_dvdl(enerd, *fepvals);
155 /* Sum the foreign lambda energy difference contributions.
156 * Note that here we only add the potential energy components.
157 * The constraint and kinetic energy components are add after integration
160 for (int i = 0; i < fepvals->n_lambda; i++)
162 /* note we are iterating over fepvals here!
163 For the current lam, dlam = 0 automatically,
164 so we don't need to add anything to the
165 enerd->enerpart_lambda[0] */
167 /* we don't need to worry about dvdl_lin contributions to dE at
168 current lambda, because the contributions to the current
169 lambda are automatically zeroed */
171 double& enerpart_lambda = enerd->enerpart_lambda[i + 1];
173 for (gmx::index j = 0; j < lambda.ssize(); j++)
175 /* Note that this loop is over all dhdl components, not just the separated ones */
176 const double dlam = fepvals->all_lambda[j][i] - lambda[j];
178 enerpart_lambda += dlam * enerd->dvdl_lin[j];
184 void accumulateKineticLambdaComponents(gmx_enerdata_t* enerd,
185 gmx::ArrayRef<const real> lambda,
186 const t_lambda& fepvals)
188 if (fepvals.separate_dvdl[efptBONDED])
190 enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
194 enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
197 for (int i = 0; i < fepvals.n_lambda; i++)
199 /* note we are iterating over fepvals here!
200 For the current lam, dlam = 0 automatically,
201 so we don't need to add anything to the
202 enerd->enerpart_lambda[0] */
204 double& enerpart_lambda = enerd->enerpart_lambda[i + 1];
206 /* Note that potential energy terms have been added by sum_epot() -> sum_dvdl() */
208 /* Constraints can not be evaluated at foreign lambdas, so we add
209 * a linear extrapolation. This is an approximation, but usually
210 * quite accurate since constraints change little between lambdas.
212 const int lambdaIndex = (fepvals.separate_dvdl[efptBONDED] ? efptBONDED : efptFEP);
213 const double dlam = fepvals.all_lambda[lambdaIndex][i] - lambda[lambdaIndex];
214 enerpart_lambda += dlam * enerd->term[F_DVDL_CONSTR];
216 if (!fepvals.separate_dvdl[efptMASS])
218 const double dlam = fepvals.all_lambda[efptMASS][i] - lambda[efptMASS];
219 enerpart_lambda += dlam * enerd->term[F_DKDL];
223 /* The constrain contribution is now included in other terms, so clear it */
224 enerd->term[F_DVDL_CONSTR] = 0;
228 void reset_foreign_enerdata(gmx_enerdata_t* enerd)
232 /* First reset all foreign energy components. Foreign energies always called on
233 neighbor search steps */
234 for (i = 0; (i < egNR); i++)
236 for (j = 0; (j < enerd->grpp.nener); j++)
238 enerd->foreign_grpp.ener[i][j] = 0.0;
242 /* potential energy components */
243 for (i = 0; (i <= F_EPOT); i++)
245 enerd->foreign_term[i] = 0.0;
249 void reset_dvdl_enerdata(gmx_enerdata_t* enerd)
251 for (int i = 0; i < efptNR; i++)
253 enerd->dvdl_lin[i] = 0.0;
254 enerd->dvdl_nonlin[i] = 0.0;
258 void reset_enerdata(gmx_enerdata_t* enerd)
262 /* First reset all energy components. */
263 for (i = 0; (i < egNR); i++)
265 for (j = 0; (j < enerd->grpp.nener); j++)
267 enerd->grpp.ener[i][j] = 0.0_real;
271 /* Normal potential energy components */
272 for (i = 0; (i <= F_EPOT); i++)
274 enerd->term[i] = 0.0_real;
276 enerd->term[F_PDISPCORR] = 0.0_real;
277 enerd->term[F_DVDL] = 0.0_real;
278 enerd->term[F_DVDL_COUL] = 0.0_real;
279 enerd->term[F_DVDL_VDW] = 0.0_real;
280 enerd->term[F_DVDL_BONDED] = 0.0_real;
281 enerd->term[F_DVDL_RESTRAINT] = 0.0_real;
282 enerd->term[F_DKDL] = 0.0_real;
283 std::fill(enerd->enerpart_lambda.begin(), enerd->enerpart_lambda.end(), 0);
284 std::fill(enerd->dhdlLambda.begin(), enerd->dhdlLambda.end(), 0);
285 /* reset foreign energy data and dvdl - separate functions since they are also called elsewhere */
286 reset_foreign_enerdata(enerd);
287 reset_dvdl_enerdata(enerd);