void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2, gmx_bool bRMSD, real ftol,real abstol) { fprintf(fp,"\n"); cmp_int(fp,"flags",-1,fr1->flags,fr2->flags); cmp_int(fp,"not_ok",-1,fr1->not_ok,fr2->not_ok); cmp_int(fp,"natoms",-1,fr1->natoms,fr2->natoms); cmp_real(fp,"t0",-1,fr1->t0,fr2->t0,ftol,abstol); if (cmp_bool(fp,"bTitle",-1,fr1->bTitle,fr2->bTitle)) cmp_str(fp,"title", -1, fr1->title, fr2->title); if (cmp_bool(fp,"bStep",-1,fr1->bStep,fr2->bStep)) cmp_int(fp,"step",-1,fr1->step,fr2->step); cmp_int(fp,"step",-1,fr1->step,fr2->step); if (cmp_bool(fp,"bTime",-1,fr1->bTime,fr2->bTime)) cmp_real(fp,"time",-1,fr1->time,fr2->time,ftol,abstol); if (cmp_bool(fp,"bLambda",-1,fr1->bLambda,fr2->bLambda)) cmp_real(fp,"lambda",-1,fr1->lambda,fr2->lambda,ftol,abstol); if (cmp_bool(fp,"bAtoms",-1,fr1->bAtoms,fr2->bAtoms)) cmp_atoms(fp,fr1->atoms,fr2->atoms,ftol,abstol); if (cmp_bool(fp,"bPrec",-1,fr1->bPrec,fr2->bPrec)) cmp_real(fp,"prec",-1,fr1->prec,fr2->prec,ftol,abstol); if (cmp_bool(fp,"bX",-1,fr1->bX,fr2->bX)) cmp_rvecs(fp,"x",min(fr1->natoms,fr2->natoms),fr1->x,fr2->x,bRMSD,ftol,abstol); if (cmp_bool(fp,"bV",-1,fr1->bV,fr2->bV)) cmp_rvecs(fp,"v",min(fr1->natoms,fr2->natoms),fr1->v,fr2->v,bRMSD,ftol,abstol); if (cmp_bool(fp,"bF",-1,fr1->bF,fr2->bF)) cmp_rvecs(fp,"f",min(fr1->natoms,fr2->natoms),fr1->f,fr2->f,bRMSD,ftol,abstol); if (cmp_bool(fp,"bBox",-1,fr1->bBox,fr2->bBox)) cmp_rvecs(fp,"box",3,fr1->box,fr2->box,FALSE,ftol,abstol); }
static void cmp_top(FILE *fp,t_topology *t1,t_topology *t2,real ftol, real abstol) { int i; fprintf(fp,"comparing top\n"); if (t2) { cmp_idef(fp,&(t1->idef),&(t2->idef),ftol,abstol); cmp_atoms(fp,&(t1->atoms),&(t2->atoms),ftol,abstol); cmp_block(fp,&t1->cgs,&t2->cgs,"cgs"); cmp_block(fp,&t1->mols,&t2->mols,"mols"); cmp_blocka(fp,&t1->excls,&t2->excls,"excls"); } else { cmp_idef(fp,&(t1->idef),NULL,ftol,abstol); cmp_atoms(fp,&(t1->atoms),NULL,ftol,abstol); } }
void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol) { fprintf(fp, "comparing top\n"); if (t2) { cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol); cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol); cmp_block(fp, &t1->cgs, &t2->cgs, "cgs"); cmp_block(fp, &t1->mols, &t2->mols, "mols"); cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions); cmp_blocka(fp, &t1->excls, &t2->excls, "excls"); } else { cmp_idef(fp, &(t1->idef), NULL, ftol, abstol); cmp_atoms(fp, &(t1->atoms), NULL, ftol, abstol); } }
inline static Int compare(Term t1, Term t2) /* compare terms t1 and t2 */ { if (t1 == t2) return 0; if (IsVarTerm(t1)) { if (IsVarTerm(t2)) return Signed(t1) - Signed(t2); return -1; } else if (IsVarTerm(t2)) { /* get rid of variables */ return 1; } if (IsAtomOrIntTerm(t1)) { if (IsAtomTerm(t1)) { if (IsAtomTerm(t2)) return cmp_atoms(AtomOfTerm(t1), AtomOfTerm(t2)); if (IsPrimitiveTerm(t2)) return 1; if (IsStringTerm(t2)) return 1; return -1; } else { if (IsIntTerm(t2)) { return IntOfTerm(t1) - IntOfTerm(t2); } if (IsApplTerm(t2)) { Functor fun2 = FunctorOfTerm(t2); switch ((CELL)fun2) { case double_e: return 1; case long_int_e: return IntOfTerm(t1) - LongIntOfTerm(t2); #ifdef USE_GMP case big_int_e: return Yap_gmp_tcmp_int_big(IntOfTerm(t1), t2); #endif case db_ref_e: return 1; case string_e: return -1; } } return -1; } } else if (IsPairTerm(t1)) { if (IsApplTerm(t2)) { Functor f = FunctorOfTerm(t2); if (IsExtensionFunctor(f)) return 1; else { if (f != FunctorDot) return strcmp(".", RepAtom(NameOfFunctor(f))->StrOfAE); else { return compare_complex(RepPair(t1) - 1, RepPair(t1) + 1, RepAppl(t2)); } } } if (IsPairTerm(t2)) { return ( compare_complex(RepPair(t1) - 1, RepPair(t1) + 1, RepPair(t2) - 1)); } else return 1; } else { /* compound term */ Functor fun1 = FunctorOfTerm(t1); if (IsExtensionFunctor(fun1)) { /* float, long, big, dbref */ switch ((CELL)fun1) { case double_e: { if (IsFloatTerm(t2)) return (rfloat(FloatOfTerm(t1) - FloatOfTerm(t2))); if (IsRefTerm(t2)) return 1; return -1; } case long_int_e: { if (IsIntTerm(t2)) return LongIntOfTerm(t1) - IntOfTerm(t2); if (IsFloatTerm(t2)) { return 1; } if (IsLongIntTerm(t2)) return LongIntOfTerm(t1) - LongIntOfTerm(t2); #ifdef USE_GMP if (IsBigIntTerm(t2)) { return Yap_gmp_tcmp_int_big(LongIntOfTerm(t1), t2); } #endif if (IsRefTerm(t2)) return 1; return -1; } #ifdef USE_GMP case big_int_e: { if (IsIntTerm(t2)) return Yap_gmp_tcmp_big_int(t1, IntOfTerm(t2)); if (IsFloatTerm(t2)) { return 1; } if (IsLongIntTerm(t2)) return Yap_gmp_tcmp_big_int(t1, LongIntOfTerm(t2)); if (IsBigIntTerm(t2)) { return Yap_gmp_tcmp_big_big(t1, t2); } if (IsRefTerm(t2)) return 1; return -1; } #endif case string_e: { if (IsApplTerm(t2)) { Functor fun2 = FunctorOfTerm(t2); switch ((CELL)fun2) { case double_e: return 1; case long_int_e: return 1; #ifdef USE_GMP case big_int_e: return 1; #endif case db_ref_e: return 1; case string_e: return strcmp((char *)StringOfTerm(t1), (char *)StringOfTerm(t2)); } return -1; } return -1; } case db_ref_e: if (IsRefTerm(t2)) return Unsigned(RefOfTerm(t2)) - Unsigned(RefOfTerm(t1)); return -1; } } if (!IsApplTerm(t2)) { if (IsPairTerm(t2)) { Int out; Functor f = FunctorOfTerm(t1); if (!(out = ArityOfFunctor(f)) - 2) out = strcmp((char *)RepAtom(NameOfFunctor(f))->StrOfAE, "."); return out; } return 1; } else { Functor fun2 = FunctorOfTerm(t2); Int r; if (IsExtensionFunctor(fun2)) { return 1; } r = ArityOfFunctor(fun1) - ArityOfFunctor(fun2); if (r) return r; r = cmp_atoms(NameOfFunctor(fun1), NameOfFunctor(fun2)); if (r) return r; else return (compare_complex(RepAppl(t1), RepAppl(t1) + ArityOfFunctor(fun1), RepAppl(t2))); } } }
static Int compare_complex(register CELL *pt0, register CELL *pt0_end, register CELL *pt1) { CACHE_REGS register CELL **to_visit = (CELL **)HR; register Int out = 0; loop: while (pt0 < pt0_end) { register CELL d0, d1; ++pt0; ++pt1; d0 = Derefa(pt0); d1 = Derefa(pt1); if (IsVarTerm(d0)) { if (IsVarTerm(d1)) { out = Signed(d0) - Signed(d1); if (out) goto done; } else { out = -1; goto done; } } else if (IsVarTerm(d1)) { out = 1; goto done; } else { if (d0 == d1) continue; else if (IsAtomTerm(d0)) { if (IsAtomTerm(d1)) out = cmp_atoms(AtomOfTerm(d0), AtomOfTerm(d1)); else if (IsPrimitiveTerm(d1)) out = 1; else out = -1; /* I know out must be != 0 */ goto done; } else if (IsIntTerm(d0)) { if (IsIntTerm(d1)) out = IntOfTerm(d0) - IntOfTerm(d1); else if (IsFloatTerm(d1)) { out = 1; } else if (IsLongIntTerm(d1)) { out = IntOfTerm(d0) - LongIntOfTerm(d1); #ifdef USE_GMP } else if (IsBigIntTerm(d1)) { out = Yap_gmp_tcmp_int_big(IntOfTerm(d0), d1); #endif } else if (IsRefTerm(d1)) out = 1; else out = -1; if (out != 0) goto done; } else if (IsFloatTerm(d0)) { if (IsFloatTerm(d1)) { out = rfloat(FloatOfTerm(d0) - FloatOfTerm(d1)); } else if (IsRefTerm(d1)) { out = 1; } else { out = -1; } if (out != 0) goto done; } else if (IsStringTerm(d0)) { if (IsStringTerm(d1)) { out = strcmp((char *)StringOfTerm(d0), (char *)StringOfTerm(d1)); } else if (IsIntTerm(d1)) out = 1; else if (IsFloatTerm(d1)) { out = 1; } else if (IsLongIntTerm(d1)) { out = 1; #ifdef USE_GMP } else if (IsBigIntTerm(d1)) { out = 1; #endif } else if (IsRefTerm(d1)) { out = 1; } else { out = -1; } if (out != 0) goto done; } else if (IsLongIntTerm(d0)) { if (IsIntTerm(d1)) out = LongIntOfTerm(d0) - IntOfTerm(d1); else if (IsFloatTerm(d1)) { out = 1; } else if (IsLongIntTerm(d1)) { out = LongIntOfTerm(d0) - LongIntOfTerm(d1); #ifdef USE_GMP } else if (IsBigIntTerm(d1)) { out = Yap_gmp_tcmp_int_big(LongIntOfTerm(d0), d1); #endif } else if (IsRefTerm(d1)) { out = 1; } else { out = -1; } if (out != 0) goto done; } #ifdef USE_GMP else if (IsBigIntTerm(d0)) { if (IsIntTerm(d1)) { out = Yap_gmp_tcmp_big_int(d0, IntOfTerm(d1)); } else if (IsFloatTerm(d1)) { out = 1; } else if (IsLongIntTerm(d1)) { out = Yap_gmp_tcmp_big_int(d0, LongIntOfTerm(d1)); } else if (IsBigIntTerm(d1)) { out = Yap_gmp_tcmp_big_big(d0, d1); } else if (IsRefTerm(d1)) out = 1; else out = -1; if (out != 0) goto done; } #endif else if (IsPairTerm(d0)) { if (!IsPairTerm(d1)) { if (IsApplTerm(d1)) { Functor f = FunctorOfTerm(d1); if (IsExtensionFunctor(f)) out = 1; else if (!(out = 2 - ArityOfFunctor(f))) out = strcmp(".", (char *)RepAtom(NameOfFunctor(f))->StrOfAE); } else out = 1; goto done; } #ifdef RATIONAL_TREES to_visit[0] = pt0; to_visit[1] = pt0_end; to_visit[2] = pt1; to_visit[3] = (CELL *)*pt0; to_visit += 4; *pt0 = d1; #else /* store the terms to visit */ if (pt0 < pt0_end) { to_visit[0] = pt0; to_visit[1] = pt0_end; to_visit[2] = pt1; to_visit += 3; } #endif pt0 = RepPair(d0) - 1; pt0_end = RepPair(d0) + 1; pt1 = RepPair(d1) - 1; continue; } else if (IsRefTerm(d0)) { if (IsRefTerm(d1)) out = Unsigned(RefOfTerm(d1)) - Unsigned(RefOfTerm(d0)); else out = -1; goto done; } else if (IsApplTerm(d0)) { register Functor f; register CELL *ap2, *ap3; if (!IsApplTerm(d1)) { out = 1; goto done; } else { /* store the terms to visit */ Functor f2; ap2 = RepAppl(d0); ap3 = RepAppl(d1); f = (Functor)(*ap2); if (IsExtensionFunctor(f)) { out = 1; goto done; } f2 = (Functor)(*ap3); if (IsExtensionFunctor(f2)) { out = -1; goto done; } /* compare functors */ if (f != (Functor)*ap3) { if (!(out = ArityOfFunctor(f) - ArityOfFunctor(f2))) out = cmp_atoms(NameOfFunctor(f), NameOfFunctor(f2)); goto done; } #ifdef RATIONAL_TREES to_visit[0] = pt0; to_visit[1] = pt0_end; to_visit[2] = pt1; to_visit[3] = (CELL *)*pt0; to_visit += 4; *pt0 = d1; #else /* store the terms to visit */ if (pt0 < pt0_end) { to_visit[0] = pt0; to_visit[1] = pt0_end; to_visit[2] = pt1; to_visit += 3; } #endif d0 = ArityOfFunctor(f); pt0 = ap2; pt0_end = ap2 + d0; pt1 = ap3; continue; } } } } /* Do we still have compound terms to visit */ if (to_visit > (CELL **)HR) { #ifdef RATIONAL_TREES to_visit -= 4; pt0 = to_visit[0]; pt0_end = to_visit[1]; pt1 = to_visit[2]; *pt0 = (CELL)to_visit[3]; #else to_visit -= 3; pt0 = to_visit[0]; pt0_end = to_visit[1]; pt1 = to_visit[2]; #endif goto loop; } done: /* failure */ #ifdef RATIONAL_TREES while (to_visit > (CELL **)HR) { to_visit -= 4; pt0 = to_visit[0]; pt0_end = to_visit[1]; pt1 = to_visit[2]; *pt0 = (CELL)to_visit[3]; } #endif return (out); }