forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5105 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -289,38 +289,6 @@ void PairSoft::read_restart_settings(FILE *fp)
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MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
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}
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/* ----------------------------------------------------------------------
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check if name is recognized, return integer index for that name
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if name not recognized, return -1
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if type pair setting, return -2 if no type pairs are set
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------------------------------------------------------------------------- */
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int PairSoft::pre_adapt(char *name, int ilo, int ihi, int jlo, int jhi)
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{
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int count = 0;
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for (int i = ilo; i <= ihi; i++)
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for (int j = MAX(jlo,i); j <= jhi; j++)
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count++;
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if (count == 0) return -2;
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if (strcmp(name,"a") == 0) return 0;
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return -1;
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}
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/* ----------------------------------------------------------------------
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adapt parameter indexed by which
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change all pair variables affected by the reset parameter
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if type pair setting, set I-J and J-I coeffs
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------------------------------------------------------------------------- */
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void PairSoft::adapt(int which, int ilo, int ihi, int jlo, int jhi,
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double value)
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{
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for (int i = ilo; i <= ihi; i++)
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for (int j = MAX(jlo,i); j <= jhi; j++)
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prefactor[i][j] = prefactor[j][i] = value;
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}
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/* ---------------------------------------------------------------------- */
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double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
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@ -337,3 +305,12 @@ double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
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philj = prefactor[itype][jtype] * (1.0+cos(arg));
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return factor_lj*philj;
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}
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/* ---------------------------------------------------------------------- */
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void *PairSoft::extract(char *str, int &dim)
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{
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dim = 2;
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if (strcmp(str,"a") == 0) return (void *) prefactor;
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return NULL;
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}
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@ -38,9 +38,8 @@ class PairSoft : public Pair {
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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int pre_adapt(char *, int, int, int, int);
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void adapt(int, int, int, int, int, double);
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double single(int, int, int, int, double, double, double, double &);
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void *extract(char *, int &);
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private:
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double PI;
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@ -466,11 +466,12 @@ void Respa::run(int n)
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}
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/* ----------------------------------------------------------------------
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delete fix at end of run, so its atom arrays won't persist
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delete rRESPA fix at end of run, so its atom arrays won't persist
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------------------------------------------------------------------------- */
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void Respa::cleanup()
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{
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modify->post_run();
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modify->delete_fix("RESPA");
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}
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@ -286,6 +286,13 @@ void Verlet::run(int n)
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}
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}
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/* ---------------------------------------------------------------------- */
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void Verlet::cleanup()
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{
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modify->post_run();
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}
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/* ----------------------------------------------------------------------
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clear force on own & ghost atoms
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setup and clear other arrays as needed
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@ -32,6 +32,7 @@ class Verlet : public Integrate {
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void setup();
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void setup_minimal(int);
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void run(int);
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void cleanup();
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private:
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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