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37 #include "trajectoryframe.h"
43 #include "gromacs/math/veccompare.h"
44 #include "gromacs/topology/atoms.h"
45 #include "gromacs/utility/compare.h"
46 #include "gromacs/utility/exceptions.h"
47 #include "gromacs/utility/smalloc.h"
48 #include "gromacs/utility/stringutil.h"
50 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
51 gmx_bool bRMSD, real ftol, real abstol)
54 cmp_int(fp, "not_ok", -1, fr1->not_ok, fr2->not_ok);
55 cmp_int(fp, "natoms", -1, fr1->natoms, fr2->natoms);
56 if (cmp_bool(fp, "bStep", -1, fr1->bStep, fr2->bStep))
58 cmp_int(fp, "step", -1, fr1->step, fr2->step);
60 cmp_int(fp, "step", -1, fr1->step, fr2->step);
61 if (cmp_bool(fp, "bTime", -1, fr1->bTime, fr2->bTime))
63 cmp_real(fp, "time", -1, fr1->time, fr2->time, ftol, abstol);
65 if (cmp_bool(fp, "bLambda", -1, fr1->bLambda, fr2->bLambda))
67 cmp_real(fp, "lambda", -1, fr1->lambda, fr2->lambda, ftol, abstol);
69 if (cmp_bool(fp, "bAtoms", -1, fr1->bAtoms, fr2->bAtoms))
71 compareAtoms(fp, fr1->atoms, fr2->atoms, ftol, abstol);
73 if (cmp_bool(fp, "bPrec", -1, fr1->bPrec, fr2->bPrec))
75 cmp_real(fp, "prec", -1, fr1->prec, fr2->prec, ftol, abstol);
77 if (cmp_bool(fp, "bX", -1, fr1->bX, fr2->bX))
79 cmp_rvecs(fp, "x", std::min(fr1->natoms, fr2->natoms), fr1->x, fr2->x, bRMSD, ftol, abstol);
81 if (cmp_bool(fp, "bV", -1, fr1->bV, fr2->bV))
83 cmp_rvecs(fp, "v", std::min(fr1->natoms, fr2->natoms), fr1->v, fr2->v, bRMSD, ftol, abstol);
85 if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
87 cmp_rvecs(fp, "f", std::min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
89 if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
91 cmp_rvecs(fp, "box", 3, fr1->box, fr2->box, FALSE, ftol, abstol);
95 void done_frame(t_trxframe *frame)
99 done_atom(frame->atoms);
110 TrajectoryFrame::TrajectoryFrame(const t_trxframe &frame)
113 // This would be nicer as an initializer, but once uncrustify is
114 // happy, Doxygen can't parse it.
119 GMX_THROW(APIError("Cannot handle trajectory frame that lacks a step number"));
123 GMX_THROW(APIError("Cannot handle trajectory frame that lacks a time"));
127 for (int d = 0; d < DIM; ++d)
129 for (int dd = 0; dd < DIM; ++dd)
131 box_[d][dd] = frame.box[d][dd];
137 std::string TrajectoryFrame::frameName() const
139 return formatString("Time %f Step %" PRId64, frame_.time, frame_.step);
142 std::int64_t TrajectoryFrame::step() const
147 double TrajectoryFrame::time() const
152 int TrajectoryFrame::pbc() const
157 ArrayRef<const RVec> TrajectoryFrame::x() const
159 return arrayRefFromArray(reinterpret_cast<RVec *>(frame_.x),
163 ArrayRef<const RVec> TrajectoryFrame::v() const
167 return arrayRefFromArray(reinterpret_cast<RVec *>(frame_.v),
176 ArrayRef<const RVec> TrajectoryFrame::f() const
180 return arrayRefFromArray(reinterpret_cast<RVec *>(frame_.f),
189 bool TrajectoryFrame::hasBox() const
194 const BoxMatrix &TrajectoryFrame::box() const