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40 #include "enerdata_utils.h"
42 #include "gromacs/gmxlib/network.h"
43 #include "gromacs/mdtypes/commrec.h"
44 #include "gromacs/mdtypes/enerdata.h"
45 #include "gromacs/mdtypes/inputrec.h"
46 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/utility/smalloc.h"
49 ForeignLambdaTerms::ForeignLambdaTerms(int numLambdas) :
50 numLambdas_(numLambdas),
51 energies_(1 + numLambdas),
56 std::pair<std::vector<double>, std::vector<double>> ForeignLambdaTerms::getTerms(const t_commrec* cr) const
58 GMX_RELEASE_ASSERT(finalizedPotentialContributions_,
59 "The object needs to be finalized before calling getTerms");
61 std::vector<double> data(2 * numLambdas_);
62 for (int i = 0; i < numLambdas_; i++)
64 data[i] = energies_[1 + i] - energies_[0];
65 data[numLambdas_ + i] = dhdl_[1 + i];
67 if (cr && cr->nnodes > 1)
69 gmx_sumd(data.size(), data.data(), cr);
71 auto dataMid = data.begin() + numLambdas_;
73 return { { data.begin(), dataMid }, { dataMid, data.end() } };
76 void ForeignLambdaTerms::zeroAllTerms()
78 std::fill(energies_.begin(), energies_.end(), 0.0);
79 std::fill(dhdl_.begin(), dhdl_.end(), 0.0);
80 finalizedPotentialContributions_ = false;
83 gmx_enerdata_t::gmx_enerdata_t(int numEnergyGroups, int numFepLambdas) :
84 grpp(numEnergyGroups),
85 foreignLambdaTerms(numFepLambdas),
86 foreign_grpp(numEnergyGroups)
90 static real sum_v(int n, gmx::ArrayRef<const real> v)
96 for (i = 0; (i < n); i++)
104 void sum_epot(const gmx_grppairener_t& grpp, real* epot)
108 /* Accumulate energies */
109 epot[F_COUL_SR] = sum_v(grpp.nener, grpp.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR]);
110 epot[F_LJ] = sum_v(grpp.nener, grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR]);
111 epot[F_LJ14] = sum_v(grpp.nener, grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJ14]);
112 epot[F_COUL14] = sum_v(grpp.nener, grpp.energyGroupPairTerms[NonBondedEnergyTerms::Coulomb14]);
114 /* lattice part of LR doesnt belong to any group
115 * and has been added earlier
117 epot[F_BHAM] = sum_v(grpp.nener, grpp.energyGroupPairTerms[NonBondedEnergyTerms::BuckinghamSR]);
120 for (i = 0; (i < F_EPOT); i++)
122 if (i != F_DISRESVIOL && i != F_ORIRESDEV)
124 epot[F_EPOT] += epot[i];
129 // Adds computed dV/dlambda contributions to the requested outputs
130 static void set_dvdl_output(gmx_enerdata_t* enerd, const t_lambda& fepvals)
132 enerd->term[F_DVDL] = 0.0;
133 for (auto i : keysOf(fepvals.separate_dvdl))
135 if (fepvals.separate_dvdl[i])
137 /* Translate free-energy term indices to idef term indices.
138 * Could this be done more readably/compactly?
143 case (FreeEnergyPerturbationCouplingType::Mass): index = F_DKDL; break;
144 case (FreeEnergyPerturbationCouplingType::Coul): index = F_DVDL_COUL; break;
145 case (FreeEnergyPerturbationCouplingType::Vdw): index = F_DVDL_VDW; break;
146 case (FreeEnergyPerturbationCouplingType::Bonded): index = F_DVDL_BONDED; break;
147 case (FreeEnergyPerturbationCouplingType::Restraint):
148 index = F_DVDL_RESTRAINT;
150 default: index = F_DVDL; break;
152 enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
156 "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n",
157 enumValueToString(i),
160 enerd->dvdl_nonlin[i],
166 enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
170 "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n",
171 enumValueToString(FreeEnergyPerturbationCouplingType::Fep),
174 enerd->dvdl_nonlin[i],
181 void ForeignLambdaTerms::addConstantDhdl(const double dhdl)
183 for (double& foreignDhdl : dhdl_)
189 void ForeignLambdaTerms::finalizePotentialContributions(gmx::ArrayRef<const double> dvdlLinear,
190 gmx::ArrayRef<const real> lambda,
191 const t_lambda& fepvals)
193 if (finalizedPotentialContributions_)
199 for (int i = 0; i < static_cast<int>(FreeEnergyPerturbationCouplingType::Count); i++)
201 dvdl_lin += dvdlLinear[i];
203 addConstantDhdl(dvdl_lin);
205 /* Sum the foreign lambda energy difference contributions.
206 * Note that here we only add the potential energy components.
207 * The constraint and kinetic energy components are add after integration
210 for (int i = 0; i < fepvals.n_lambda; i++)
212 /* note we are iterating over fepvals here!
213 For the current lam, dlam = 0 automatically,
214 so we don't need to add anything to the
215 enerd->enerpart_lambda[0] */
217 /* we don't need to worry about dvdl_lin contributions to dE at
218 current lambda, because the contributions to the current
219 lambda are automatically zeroed */
221 double enerpart_lambda = 0;
222 for (gmx::index j = 0; j < lambda.ssize(); j++)
224 /* Note that this loop is over all dhdl components, not just the separated ones */
225 const double dlam = fepvals.all_lambda[j][i] - lambda[j];
227 enerpart_lambda += dlam * dvdlLinear[j];
229 accumulate(1 + i, enerpart_lambda, 0);
232 finalizedPotentialContributions_ = true;
235 void accumulatePotentialEnergies(gmx_enerdata_t* enerd, gmx::ArrayRef<const real> lambda, const t_lambda* fepvals)
237 sum_epot(enerd->grpp, enerd->term.data());
241 set_dvdl_output(enerd, *fepvals);
243 enerd->foreignLambdaTerms.finalizePotentialContributions(enerd->dvdl_lin, lambda, *fepvals);
247 void ForeignLambdaTerms::accumulateKinetic(int listIndex, double energy, double dhdl)
249 energies_[listIndex] += energy;
250 dhdl_[listIndex] += dhdl;
253 void ForeignLambdaTerms::finalizeKineticContributions(gmx::ArrayRef<const real> energyTerms,
254 const double dhdlMass,
255 gmx::ArrayRef<const real> lambda,
256 const t_lambda& fepvals)
258 // Add perturbed mass contributions
259 addConstantDhdl(dhdlMass);
261 // Treat current lambda, the deltaH contribution is 0 as delta-lambda=0 for the current lambda
262 accumulateKinetic(0, 0.0, energyTerms[F_DVDL_CONSTR]);
263 if (!fepvals.separate_dvdl[FreeEnergyPerturbationCouplingType::Mass])
265 accumulateKinetic(0, 0.0, energyTerms[F_DKDL]);
268 for (int i = 0; i < fepvals.n_lambda; i++)
270 /* Note that potential energy terms have been added by sum_epot() -> sum_dvdl() */
272 /* Constraints can not be evaluated at foreign lambdas, so we add
273 * a linear extrapolation. This is an approximation, but usually
274 * quite accurate since constraints change little between lambdas.
276 const FreeEnergyPerturbationCouplingType lambdaIndex =
277 (fepvals.separate_dvdl[FreeEnergyPerturbationCouplingType::Bonded]
278 ? FreeEnergyPerturbationCouplingType::Bonded
279 : FreeEnergyPerturbationCouplingType::Fep);
280 const double dlam = fepvals.all_lambda[lambdaIndex][i] - lambda[static_cast<int>(lambdaIndex)];
281 accumulateKinetic(1 + i, dlam * energyTerms[F_DVDL_CONSTR], energyTerms[F_DVDL_CONSTR]);
283 if (!fepvals.separate_dvdl[FreeEnergyPerturbationCouplingType::Mass])
285 const double dlam = fepvals.all_lambda[FreeEnergyPerturbationCouplingType::Mass][i]
286 - lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Mass)];
287 accumulateKinetic(1 + i, dlam * energyTerms[F_DKDL], energyTerms[F_DKDL]);
292 void accumulateKineticLambdaComponents(gmx_enerdata_t* enerd,
293 gmx::ArrayRef<const real> lambda,
294 const t_lambda& fepvals)
296 if (fepvals.separate_dvdl[FreeEnergyPerturbationCouplingType::Bonded])
298 enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
302 enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
305 enerd->foreignLambdaTerms.finalizeKineticContributions(
306 enerd->term, enerd->dvdl_lin[FreeEnergyPerturbationCouplingType::Mass], lambda, fepvals);
308 /* The constrain contribution is now included in other terms, so clear it */
309 enerd->term[F_DVDL_CONSTR] = 0;
312 void reset_foreign_enerdata(gmx_enerdata_t* enerd)
316 /* First reset all foreign energy components. Foreign energies always called on
317 neighbor search steps */
318 for (i = 0; (i < static_cast<int>(NonBondedEnergyTerms::Count)); i++)
320 for (j = 0; (j < enerd->grpp.nener); j++)
322 enerd->foreign_grpp.energyGroupPairTerms[i][j] = 0.0;
326 /* potential energy components */
327 for (i = 0; (i <= F_EPOT); i++)
329 enerd->foreign_term[i] = 0.0;
333 void reset_dvdl_enerdata(gmx_enerdata_t* enerd)
335 for (auto i : keysOf(enerd->dvdl_lin))
337 enerd->dvdl_lin[i] = 0.0;
338 enerd->dvdl_nonlin[i] = 0.0;
342 void reset_enerdata(gmx_enerdata_t* enerd)
346 /* First reset all energy components. */
347 for (i = 0; (i < static_cast<int>(NonBondedEnergyTerms::Count)); i++)
349 for (j = 0; (j < enerd->grpp.nener); j++)
351 enerd->grpp.energyGroupPairTerms[i][j] = 0.0_real;
355 /* Normal potential energy components */
356 for (i = 0; (i <= F_EPOT); i++)
358 enerd->term[i] = 0.0_real;
360 enerd->term[F_PDISPCORR] = 0.0_real;
361 enerd->term[F_DVDL] = 0.0_real;
362 enerd->term[F_DVDL_COUL] = 0.0_real;
363 enerd->term[F_DVDL_VDW] = 0.0_real;
364 enerd->term[F_DVDL_BONDED] = 0.0_real;
365 enerd->term[F_DVDL_RESTRAINT] = 0.0_real;
366 enerd->term[F_DKDL] = 0.0_real;
367 enerd->foreignLambdaTerms.zeroAllTerms();
368 /* reset foreign energy data and dvdl - separate functions since they are also called elsewhere */
369 reset_foreign_enerdata(enerd);
370 reset_dvdl_enerdata(enerd);