143 lines
3.9 KiB
C++
143 lines
3.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(deform,FixDeform);
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// clang-format on
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#else
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#ifndef LMP_FIX_DEFORM_H
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#define LMP_FIX_DEFORM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixDeform : public Fix {
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public:
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int remapflag; // whether x,v are remapped across PBC
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int dimflag[6]; // which dims are deformed
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FixDeform(class LAMMPS *, int, char **);
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virtual ~FixDeform();
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int setmask();
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void init();
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virtual void pre_exchange();
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virtual void end_of_step();
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virtual void write_restart(FILE *);
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virtual void restart(char *buf);
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double memory_usage();
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protected:
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int triclinic, scaleflag, flipflag;
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int flip, flipxy, flipxz, flipyz;
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double *h_rate, *h_ratelo;
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int varflag; // 1 if VARIABLE option is used, 0 if not
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int kspace_flag; // 1 if KSpace invoked, 0 if not
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int nrigid; // number of rigid fixes
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int *rfix; // indices of rigid fixes
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class Irregular *irregular; // for migrating atoms after box flips
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double TWOPI;
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struct Set {
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int style, substyle;
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double flo, fhi, ftilt;
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double dlo, dhi, dtilt;
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double scale, vel, rate;
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double amplitude, tperiod;
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double lo_initial, hi_initial;
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double lo_start, hi_start, lo_stop, hi_stop, lo_target, hi_target;
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double tilt_initial, tilt_start, tilt_stop, tilt_target, tilt_flip;
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double tilt_min, tilt_max;
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double vol_initial, vol_start;
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int fixed, dynamic1, dynamic2;
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char *hstr, *hratestr;
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int hvar, hratevar;
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};
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Set *set;
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void options(int, char **);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix deform tilt factors require triclinic box
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Cannot deform the tilt factors of a simulation box unless it
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is a triclinic (non-orthogonal) box.
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E: Cannot use fix deform on a shrink-wrapped boundary
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The x, y, z options cannot be applied to shrink-wrapped
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dimensions.
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E: Cannot use fix deform tilt on a shrink-wrapped 2nd dim
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This is because the shrink-wrapping will change the value
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of the strain implied by the tilt factor.
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E: Fix deform volume setting is invalid
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Cannot use volume style unless other dimensions are being controlled.
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E: More than one fix deform
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Only one fix deform can be defined at a time.
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E: Variable name for fix deform does not exist
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Self-explanatory.
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E: Variable for fix deform is invalid style
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The variable must be an equal-style variable.
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E: Final box dimension due to fix deform is < 0.0
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Self-explanatory.
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E: Cannot use fix deform trate on a box with zero tilt
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The trate style alters the current strain.
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E: Fix deform cannot use yz variable with xy
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The yz setting cannot be a variable if xy deformation is also
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specified. This is because LAMMPS cannot determine if the yz setting
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will induce a box flip which would be invalid if xy is also changing.
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E: Fix deform is changing yz too much with xy
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When both yz and xy are changing, it induces changes in xz if the
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box must flip from one tilt extreme to another. Thus it is not
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allowed for yz to grow so much that a flip is induced.
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E: Fix deform settings not consistent with restart
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UNDOCUMENTED
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*/
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