forked from lijiext/lammps
124 lines
2.8 KiB
C++
124 lines
2.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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FixStyle(vector,FixVector)
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#else
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#ifndef LMP_FIX_VECTOR_H
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#define LMP_FIX_VECTOR_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixVector : public Fix {
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public:
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FixVector(class LAMMPS *, int, char **);
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~FixVector();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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double compute_vector(int);
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double compute_array(int,int);
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private:
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int nvalues;
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int *which,*argindex,*value2index;
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char **ids;
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bigint nextstep,initialstep;
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int ncount; // # of values currently in growing vector or array
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int ncountmax; // max # of values vector/array can hold
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double *vector;
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double **array;
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};
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}
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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: Compute ID for fix vector does not exist
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Self-explanatory.
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E: Fix vector compute does not calculate a scalar
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Self-explanatory.
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E: Fix vector compute does not calculate a vector
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Self-explanatory.
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E: Fix vector compute vector is accessed out-of-range
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Self-explanatory.
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E: Fix ID for fix vector does not exist
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Self-explanatory.
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E: Fix vector fix does not calculate a scalar
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Self-explanatory.
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E: Fix vector fix does not calculate a vector
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Self-explanatory.
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E: Fix vector fix vector is accessed out-of-range
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Self-explanatory.
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E: Fix for fix vector not computed at compatible time
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Fixes generate their values on specific timesteps. Fix vector is
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requesting a value on a non-allowed timestep.
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E: Variable name for fix vector does not exist
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Self-explanatory.
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E: Fix vector variable is not equal-style variable
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Self-explanatory.
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E: Fix vector variable is not vector-style variable
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UNDOCUMENTED
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E: Fix vector cannot set output array intensive/extensive from these inputs
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The inputs to the command have conflicting intensive/extensive attributes.
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You need to use more than one fix vector command.
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E: Overflow of allocated fix vector storage
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This should not normally happen if the fix correctly calculated
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how long the vector will grow to. Contact the developers.
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*/
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