Commit 8889d8df authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 49f49a85

src/compute_ti.cpp

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+180 −0
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/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under 

   the GNU General Public License.



   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */



/* ----------------------------------------------------------------------

   Contributing author: Sai Jayaraman (University of Notre Dame)

------------------------------------------------------------------------- */



#include "mpi.h"

#include "string.h"

#include "compute_ti.h"

#include "update.h"

#include "modify.h"

#include "domain.h"

#include "force.h"

#include "pair.h"

#include "kspace.h"

#include "input.h"

#include "variable.h"

#include "error.h"



using namespace LAMMPS_NS;



enum{PAIR,TAIL,KSPACE};



#define INVOKED_SCALAR 1



/* ---------------------------------------------------------------------- */



ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) : 

  Compute(lmp, narg, arg) 

{ 

  if (narg < 4) error->all("Illegal compute ti command");



  peflag = 1;

  scalar_flag = 1;

  extscalar = 1;

  timeflag = 1;



  // terms come in triplets



  nterms = (narg-3) / 3;

  if (narg != 3*nterms + 3) error->all("Illegal compute ti command");



  which = new int[nterms];

  ivar1 = new int[nterms];

  ivar2 = new int[nterms];

  var1 = new char*[nterms];

  var2 = new char*[nterms];

  pptr = new Pair*[nterms];

  pstyle = new char*[nterms];



  for (int m = 0; m < nterms; m++) pstyle[m] = NULL;

    

  // parse keywords



  nterms = 0;



  int iarg = 3;

  while (iarg < narg) {

    if (iarg+3 > narg) error->all("Illegal fix adapt command");

    if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;

    else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;

    else {

      which[nterms] = PAIR;

      int n = strlen(&arg[iarg+1][2]) + 1;

      pstyle[nterms] = new char[n];

      strcpy(pstyle[nterms],&arg[iarg+1][2]);

    }



    if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {

      int n = strlen(&arg[iarg+2][2]) + 1;

      var1[nterms] = new char[n];

      strcpy(var1[nterms],&arg[iarg+2][2]);

    } else error->all("Illegal compute ti command");

    if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {

      int n = strlen(&arg[iarg+3][2]) + 1;

      var2[nterms] = new char[n];

      strcpy(var2[nterms],&arg[iarg+3][2]);

    } else error->all("Illegal compute ti command");



    nterms++;

    iarg += 3;

  }

}



/* --------------------------------------------------------------------- */



ComputeTI::~ComputeTI()

{

  for (int m = 0; m < nterms; m++) {

    delete [] var1[m];

    delete [] var2[m];

    delete [] pstyle[m];

  }

  delete [] which;

  delete [] ivar1;

  delete [] ivar2;

  delete [] var1;

  delete [] var2;

  delete [] pptr;

  delete [] pstyle;

}



/* --------------------------------------------------------------------- */



void ComputeTI::init()

{

  // setup and error checks



  for (int m = 0; m < nterms; m++) {

    ivar1[m] = input->variable->find(var1[m]);

    ivar2[m] = input->variable->find(var2[m]);

    if (ivar1[m] < 0 || ivar2 < 0)

      error->all("Variable name for compute ti does not exist");

    if (!input->variable->equalstyle(ivar1[m]) ||

	!input->variable->equalstyle(ivar2[m]))

      error->all("Variable for compute ti is invalid style");



    if (which[m] == PAIR) {

      pptr[m] = force->pair_match(pstyle[m],1);

      if (pptr[m] == NULL) error->all("Compute ti pair style does not exist");



    } else if (which[m] == TAIL) {

      if (force->pair == NULL || force->pair->tail_flag == 0) 

	error->all("Compute ti tail when pair style does not "

		   "compute tail corrections");



    } else if (which[m] == KSPACE) {

      if (force->kspace == NULL) 

	error->all("Compute ti is incompatible with KSpace style");

    }

  }

}



/* --------------------------------------------------------------------- */



double ComputeTI::compute_scalar()

{

  double eng,engall,value1,value2;



  invoked_scalar |= INVOKED_SCALAR;

  if (update->eflag_global != invoked_scalar)

    error->all("Energy was not tallied on needed timestep");



  double dUdl = 0.0;



  for (int m = 0; m < nterms; m++) {

    value1 = input->variable->compute_equal(ivar1[m]);

    value2 = input->variable->compute_equal(ivar2[m]);

    if (value1 == 0.0) continue;



    if (which[m] == PAIR) {

      eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;

      MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);

      dUdl += engall/value1 * value2;



    } else if (which[m] == TAIL) {

      double vol = domain->xprd*domain->yprd*domain->zprd;

      eng = force->pair->etail / vol;

      dUdl += eng/value1 * value2;



    } else if (which[m] == KSPACE) {

      eng = force->kspace->energy;

      dUdl += eng/value1 * value2;

    }

  }



  scalar = dUdl;

  return scalar;

}

src/compute_ti.h

0 → 100644
+46 −0
Original line number Diff line number Diff line 
/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under 

   the GNU General Public License.



   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */



#ifdef COMPUTE_CLASS



ComputeStyle(ti,ComputeTI)



#else



#ifndef COMPUTE_TI_H

#define COMPUTE_TI_H



#include "compute.h"



namespace LAMMPS_NS {

  

class ComputeTI : public Compute {

 public: 

  ComputeTI(class LAMMPS *, int, char **);

  ~ComputeTI();

  void init();

  double compute_scalar();



 private:

  int nterms;

  int *which;

  int *ivar1,*ivar2;

  char **var1,**var2;

  class Pair **pptr;

  char **pstyle;

};



}



#endif

#endif

src/pair_born.cpp

+11 −0
Original line number Diff line number Diff line
@@ -403,3 +403,14 @@ double PairBorn::single(int i, int j, int itype, int jtype, 
    d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];

  return factor_lj*phiborn;

}



/* ---------------------------------------------------------------------- */



void *PairBorn::extract(char *str, int &dim)

{

  dim = 2;

  if (strcmp(str,"a") == 0) return (void *) a;

  if (strcmp(str,"c") == 0) return (void *) c;

  if (strcmp(str,"d") == 0) return (void *) d;

  return NULL;

}

src/pair_born.h

+1 −0
Original line number Diff line number Diff line
@@ -37,6 +37,7 @@ class PairBorn : public Pair { 
  void write_restart_settings(FILE *);

  void read_restart_settings(FILE *);

  double single(int, int, int, int, double, double, double, double &);

  void *extract(char *, int &);



 private:

  double cut_global;

src/pair_buck.cpp

+11 −0
Original line number Diff line number Diff line
@@ -14,6 +14,7 @@ 
#include "math.h"

#include "stdio.h"

#include "stdlib.h"

#include "string.h"

#include "pair_buck.h"

#include "atom.h"

#include "comm.h"
@@ -342,3 +343,13 @@ double PairBuck::single(int i, int j, int itype, int jtype, 
    offset[itype][jtype];

  return factor_lj*phibuck;

}



/* ---------------------------------------------------------------------- */



void *PairBuck::extract(char *str, int &dim)

{

  dim = 2;

  if (strcmp(str,"a") == 0) return (void *) a;

  if (strcmp(str,"c") == 0) return (void *) c;

  return NULL;

}

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