From e4a16556dbbb8a1ea258bf0c2ffedf876f47fa29 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 9 Feb 2025 14:26:28 +0200 Subject: [PATCH] implement the actual code to adapt improper parameters in fix_adapt.cpp --- src/fix_adapt.cpp | 92 +++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 90 insertions(+), 2 deletions(-) diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 24c09d5081..08bc7263c4 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -50,7 +50,7 @@ enum{DIAMETER, CHARGE}; FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0), - id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr) + anyimproper(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr) { if (narg < 5) utils::missing_cmd_args(FLERR,"fix adapt", error); nevery = utils::inumeric(FLERR,arg[3],false,lmp); @@ -85,6 +85,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt angle", error); nadapt++; iarg += 5; + } else if (strcmp(arg[iarg],"improper") == 0) { + if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt improper", error); + nadapt++; + iarg += 5; } else break; } @@ -151,6 +155,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : nadapt++; iarg += 5; + } else if (strcmp(arg[iarg],"improper") == 0) { + adapt[nadapt].which = IMPROPER; + adapt[nadapt].improper = nullptr; + adapt[nadapt].istyle = utils::strdup(arg[iarg+1]); + adapt[nadapt].iparam = utils::strdup(arg[iarg+2]); + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nimpropertypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::IMPROPER); + if (utils::strmatch(arg[iarg+4],"^v_")) { + adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); + nadapt++; + iarg += 5; + } else if (strcmp(arg[iarg],"kspace") == 0) { adapt[nadapt].which = KSPACE; if (utils::strmatch(arg[iarg+1],"^v_")) { @@ -225,6 +242,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : n = atom->nangletypes; for (int m = 0; m < nadapt; ++m) if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); + + // allocate improper style arrays: + + n = atom->nimpropertypes; + for (int m = 0; m < nadapt; ++m) + if (adapt[m].which == IMPROPER) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); + } /* ---------------------------------------------------------------------- */ @@ -245,6 +269,10 @@ FixAdapt::~FixAdapt() delete[] adapt[m].astyle; delete[] adapt[m].aparam; memory->destroy(adapt[m].vector_orig); + } else if (adapt[m].which == IMPROPER) { + delete[] adapt[m].istyle; + delete[] adapt[m].iparam; + memory->destroy(adapt[m].vector_orig); } } delete[] adapt; @@ -338,6 +366,7 @@ void FixAdapt::init() anypair = 0; anybond = 0; anyangle = 0; + anyimproper = 0; for (int m = 0; m < nadapt; m++) { Adapt *ad = &adapt[m]; @@ -471,6 +500,40 @@ void FixAdapt::init() delete[] astyle; + } else if (ad->which == IMPROPER) { + ad->improper = nullptr; + anyimproper = 1; + + char *istyle = utils::strdup(ad->istyle); + if (lmp->suffix_enable) + ad->improper = force->improper_match(fmt::format("{}/{}",istyle,lmp->suffix)); + + if (ad->improper == nullptr) ad->improper = force->improper_match(istyle); + if (ad->improper == nullptr ) + error->all(FLERR,"Fix adapt improper style {} does not exist", istyle); + + void *ptr = ad->improper->extract(ad->iparam,ad->idim); + + if (ptr == nullptr) + error->all(FLERR,"Fix adapt improper style parameter {} not supported", ad->iparam); + + // for improper styles, use a vector + + if (ad->idim == 1) ad->vector = (double *) ptr; + + if (utils::strmatch(force->improper_style,"^hybrid")) { + auto improper = dynamic_cast(force->improper); + if (improper) { + for (i = ad->ilo; i <= ad->ihi; i++) { + if (!improper->check_itype(i,istyle)) + error->all(FLERR,"Fix adapt type improper range is not valid " + "for improper hybrid sub-style {}", istyle); + } + } + } + + delete[] istyle; + } else if (ad->which == KSPACE) { if (force->kspace == nullptr) error->all(FLERR,"Fix adapt expected a kspace style but none was defined"); @@ -496,7 +559,7 @@ void FixAdapt::init() if (restart_reset) restart_reset = 0; - // make copy of original pair/bond/angle array values + // make copy of original pair/bond/angle/improper array values for (int m = 0; m < nadapt; m++) { Adapt *ad = &adapt[m]; @@ -516,6 +579,11 @@ void FixAdapt::init() ad->vector_orig[i] = ad->vector[i]; } + } else if (ad->which == IMPROPER && ad->idim == 1) { + for (i = ad->ilo; i <= ad->ihi; ++i ) + ad->vector_orig[i] = ad->vector[i]; + } + } // fixes that store initial per-atom values @@ -629,6 +697,18 @@ void FixAdapt::change_settings() ad->vector[i] = value; } + // set improper type array values: + + } else if (ad->which == IMPROPER) { + if (ad->idim == 1) { + if (scaleflag) + for (i = ad->ilo; i <= ad->ihi; ++i ) + ad->vector[i] = value*ad->vector_orig[i]; + else + for (i = ad->ilo; i <= ad->ihi; ++i ) + ad->vector[i] = value; + } + // set kspace scale factor } else if (ad->which == KSPACE) { @@ -704,6 +784,7 @@ void FixAdapt::change_settings() if (anypair) force->pair->reinit(); if (anybond) force->bond->reinit(); if (anyangle) force->angle->reinit(); + if (anyimproper) force->improper->reinit(); // reset KSpace charges if charges have changed @@ -738,6 +819,12 @@ void FixAdapt::restore_settings() ad->vector[i] = ad->vector_orig[i]; } + } else if (ad->which == IMPROPER) { + if (ad->idim == 1) { + for (int i = ad->ilo; i <= ad->ihi; i++) + ad->vector[i] = ad->vector_orig[i]; + } + } else if (ad->which == KSPACE) { *kspace_scale = 1.0; @@ -778,6 +865,7 @@ void FixAdapt::restore_settings() if (anypair) force->pair->reinit(); if (anybond) force->bond->reinit(); if (anyangle) force->angle->reinit(); + if (anyimproper) force->improper->reinit(); if (chgflag && force->kspace) force->kspace->qsum_qsq(); }