Commit 186aec6b authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@781 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 5c09d455

src/fix_deposit.cpp

+13 −12
Original line number Diff line number Diff line
@@ -58,14 +58,12 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : 


  options(narg-7,&arg[7]);



  // error check on region

  // error check on region and its extent being inside simulation box



  if (iregion == -1) error->all("Must specify a region in fix deposit");

  if (domain->regions[iregion]->interior == 0)

    error->all("Must use region with side = in with fix deposit");



  // store extent of region



  xlo = domain->regions[iregion]->extent_xlo;

  xhi = domain->regions[iregion]->extent_xhi;

  ylo = domain->regions[iregion]->extent_ylo;
@@ -73,6 +71,18 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : 
  zlo = domain->regions[iregion]->extent_zlo;

  zhi = domain->regions[iregion]->extent_zhi;



  if (domain->triclinic == 0) {

    if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] || 

	ylo < domain->boxlo[1] || yhi > domain->boxhi[1] || 

	zlo < domain->boxlo[2] || zhi > domain->boxhi[2])

      error->all("Deposition region extends outside simulation box");

  } else {

    if (xlo < domain->boxlo_bound[0] || xhi > domain->boxhi_bound[0] || 

	ylo < domain->boxlo_bound[1] || yhi > domain->boxhi_bound[1] || 

	zlo < domain->boxlo_bound[2] || zhi > domain->boxhi_bound[2])

      error->all("Deposition region extends outside simulation box");

  }



  // setup scaling



  if (scaleflag && domain->lattice == NULL)
@@ -106,15 +116,6 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : 
  vzlo *= zscale;

  vzhi *= zscale;



  // store extent of region



  xlo = domain->regions[iregion]->extent_xlo;

  xhi = domain->regions[iregion]->extent_xhi;

  ylo = domain->regions[iregion]->extent_ylo;

  yhi = domain->regions[iregion]->extent_yhi;

  zlo = domain->regions[iregion]->extent_zlo;

  zhi = domain->regions[iregion]->extent_zhi;



  // random number generator, same for all procs



  random = new RanPark(lmp,seed);

src/region_block.cpp

+26 −18
Original line number Diff line number Diff line
@@ -19,51 +19,59 @@ 


using namespace LAMMPS_NS;



#define BIG 1.0e20



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



RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)

{

  options(narg-8,&arg[8]);



  if (strcmp(arg[2],"INF") == 0) {

  if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) xlo = domain->boxlo[0];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[2],"INF") == 0) xlo = -BIG;

    else if (domain->triclinic == 0) xlo = domain->boxlo[0];

    else xlo = domain->boxlo_bound[0];

  } else xlo = xscale*atof(arg[2]);



  if (strcmp(arg[3],"INF") == 0) {

  if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) xhi = domain->boxhi[0];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[3],"INF") == 0) xhi = BIG;

    else if (domain->triclinic == 0) xhi = domain->boxhi[0];

    else xhi = domain->boxhi_bound[0];

  } else xhi = xscale*atof(arg[3]);



  if (strcmp(arg[4],"INF") == 0) {

  if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) ylo = domain->boxlo[1];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[4],"INF") == 0) ylo = -BIG;

    else if (domain->triclinic == 0) ylo = domain->boxlo[1];

    else ylo = domain->boxlo_bound[1];

  } else ylo = yscale*atof(arg[4]);



  if (strcmp(arg[5],"INF") == 0) {

  if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) yhi = domain->boxhi[1];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[5],"INF") == 0) yhi = BIG;

    else if (domain->triclinic == 0) yhi = domain->boxhi[1];

    else yhi = domain->boxhi_bound[1];

  } else yhi = yscale*atof(arg[5]);



  if (strcmp(arg[6],"INF") == 0) {

  if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) zlo = domain->boxlo[2];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[6],"INF") == 0) zlo = -BIG;

    else if (domain->triclinic == 0) zlo = domain->boxlo[2];

    else zlo = domain->boxlo_bound[2];

  } else zlo = zscale*atof(arg[6]);



  if (strcmp(arg[7],"INF") == 0) {

  if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    if (domain->triclinic == 0) zhi = domain->boxhi[2];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[7],"INF") == 0) zhi = BIG;

    else if (domain->triclinic == 0) zhi = domain->boxhi[2];

    else zhi = domain->boxhi_bound[2];

  } else zhi = zscale*atof(arg[7]);

src/region_cylinder.cpp

+17 −9
Original line number Diff line number Diff line
@@ -20,6 +20,8 @@ 


using namespace LAMMPS_NS;



#define BIG 1.0e20



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



RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
@@ -43,19 +45,22 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : 
  }

  radius = xscale*atof(arg[5]);



  if (strcmp(arg[6],"INF") == 0) {

  if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (axis == 'x') {

      if (domain->triclinic == 0) lo = domain->boxlo[0];

      if (strcmp(arg[6],"INF") == 0) lo = -BIG;

      else if (domain->triclinic == 0) lo = domain->boxlo[0];

      else lo = domain->boxlo_bound[0];

    }

    if (axis == 'y') {

      if (domain->triclinic == 0) lo = domain->boxlo[1];

      if (strcmp(arg[6],"INF") == 0) lo = -BIG;

      else if (domain->triclinic == 0) lo = domain->boxlo[1];

      else lo = domain->boxlo_bound[1];

    }

    if (axis == 'z') {

      if (domain->triclinic == 0) lo = domain->boxlo[2];

      if (strcmp(arg[6],"INF") == 0) lo = -BIG;

      else if (domain->triclinic == 0) lo = domain->boxlo[2];

      else lo = domain->boxlo_bound[2];

    }

  } else {
@@ -64,19 +69,22 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : 
    if (axis == 'z') lo = zscale*atof(arg[6]);

  }



  if (strcmp(arg[7],"INF") == 0) {

  if (strcmp(arg[7],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (axis == 'x') {

      if (domain->triclinic == 0) hi = domain->boxhi[0];

      if (strcmp(arg[7],"INF") == 0) hi = BIG;

      else if (domain->triclinic == 0) hi = domain->boxhi[0];

      else hi = domain->boxhi_bound[0];

    }

    if (axis == 'y') {

      if (strcmp(arg[7],"INF") == 0) hi = BIG;

      if (domain->triclinic == 0) hi = domain->boxhi[1];

      else hi = domain->boxhi_bound[1];

    }

    if (axis == 'z') {

      if (domain->triclinic == 0) hi = domain->boxhi[2];

      if (strcmp(arg[7],"INF") == 0) hi = BIG;

      else if (domain->triclinic == 0) hi = domain->boxhi[2];

      else hi = domain->boxhi_bound[2];

    }

  } else {

src/region_prism.cpp

+26 −18
Original line number Diff line number Diff line
@@ -24,6 +24,8 @@ 


using namespace LAMMPS_NS;



#define BIG 1.0e20



#define MIN(A,B) ((A) < (B)) ? (A) : (B)

#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@@ -33,40 +35,46 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) 
{

  options(narg-11,&arg[11]);



  if (strcmp(arg[2],"INF") == 0) {

  if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    xlo = domain->boxlo[0];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[2],"INF") == 0) xlo = -BIG;

    else xlo = domain->boxlo[0];

  } else xlo = xscale*atof(arg[2]);



  if (strcmp(arg[3],"INF") == 0) {

  if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    xhi = domain->boxhi[0];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[3],"INF") == 0) xhi = BIG;

    else xhi = domain->boxhi[0];

  } else xhi = xscale*atof(arg[3]);



  if (strcmp(arg[4],"INF") == 0) {

  if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    ylo = domain->boxlo[1];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[4],"INF") == 0) ylo = -BIG;

    else ylo = domain->boxlo[1];

  } else ylo = yscale*atof(arg[4]);



  if (strcmp(arg[5],"INF") == 0) {

  if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    yhi = domain->boxhi[1];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[5],"INF") == 0) yhi = BIG;

    else yhi = domain->boxhi[1];

  } else yhi = yscale*atof(arg[5]);



  if (strcmp(arg[6],"INF") == 0) {

  if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    zlo = domain->boxlo[0];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[6],"INF") == 0) zlo = -BIG;

    else zlo = domain->boxlo[2];

  } else zlo = zscale*atof(arg[6]);



  if (strcmp(arg[7],"INF") == 0) {

  if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) {

    if (domain->box_exist == 0) 

      error->all("Cannot use region INF when box does not exist");

    zhi = domain->boxhi[1];

      error->all("Cannot use region INF or EDGE when box does not exist");

    if (strcmp(arg[7],"INF") == 0) zhi = BIG;

    else zhi = domain->boxhi[2];

  } else zhi = zscale*atof(arg[7]);



  xy = xscale*atof(arg[8]);

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