xref: /petsc/src/ts/tutorials/ex27.c (revision 9371c9d470a9602b6d10a8bf50c9b2280a79e45a)

static char help[] = "Time-Dependent Reactive Flow example in 2D with Darcy Flow";

/*

This example solves the elementary chemical reaction:

SP_A + 2SP_B = SP_C

Subject to predetermined flow modeled as though it were in a porous media.
This flow is modeled as advection and diffusion of the three species as

v = porosity*saturation*grad(q)

and the time-dependent equation solved for each species as
advection + diffusion + reaction:

v dot grad SP_i + dSP_i / dt + dispersivity*div*grad(SP_i) + R(SP_i) = 0

The following options are available:

-length_x - The length of the domain in the direction of the flow
-length_y - The length of the domain in the direction orthogonal to the flow

-gradq_inflow - The inflow speed as if the saturation and porosity were 1.
-saturation - The saturation of the porous medium.
-porosity - The porosity of the medium.
-dispersivity - The dispersivity of the flow.
-rate_constant - The rate constant for the chemical reaction
-stoich - The stoichiometry matrix for the reaction
-sp_inflow - The species concentrations at the inflow
-sp_0 - The species concentrations at time 0

 */

#include <petscdm.h>
#include <petscdmda.h>
#include <petscsnes.h>
#include <petscts.h>

#define N_SPECIES   3
#define N_REACTIONS 1
#define DIM         2

#define stoich(i, j) ctx->stoichiometry[N_SPECIES * i + j]

typedef struct {
  PetscScalar sp[N_SPECIES];
} Field;

typedef struct {
  Field     x_inflow;
  Field     x_0;
  PetscReal stoichiometry[N_SPECIES * N_REACTIONS];
  PetscReal porosity;
  PetscReal dispersivity;
  PetscReal saturation;
  PetscReal rate_constant[N_REACTIONS];
  PetscReal gradq_inflow;
  PetscReal length[DIM];
} AppCtx;

extern PetscErrorCode FormInitialGuess(DM da, AppCtx *ctx, Vec X);
extern PetscErrorCode FormIFunctionLocal(DMDALocalInfo *, PetscReal, Field **, Field **, Field **, AppCtx *);
extern PetscErrorCode FormIFunction(TS, PetscReal, Vec, Vec, Vec, void *);
extern PetscErrorCode ReactingFlowPostCheck(SNESLineSearch, Vec, Vec, Vec, PetscBool *, PetscBool *, void *);

PetscErrorCode SetFromOptions(AppCtx *ctx) {
  PetscInt i, j;

  PetscFunctionBeginUser;
  ctx->dispersivity     = 0.5;
  ctx->porosity         = 0.25;
  ctx->saturation       = 1.0;
  ctx->gradq_inflow     = 1.0;
  ctx->rate_constant[0] = 0.5;

  ctx->length[0] = 100.0;
  ctx->length[1] = 100.0;

  ctx->x_0.sp[0] = 0.0;
  ctx->x_0.sp[1] = 0.0;
  ctx->x_0.sp[2] = 0.0;

  ctx->x_inflow.sp[0] = 0.05;
  ctx->x_inflow.sp[1] = 0.05;
  ctx->x_inflow.sp[2] = 0.0;

  for (i = 0; i < N_REACTIONS; i++) {
    for (j = 0; j < N_SPECIES; j++) stoich(i, j) = 0.;
  }

  /* set up a pretty easy example */
  stoich(0, 0) = -1.;
  stoich(0, 1) = -2.;
  stoich(0, 2) = 1.;

  PetscInt as = N_SPECIES;
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-length_x", &ctx->length[0], NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-length_y", &ctx->length[1], NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-porosity", &ctx->porosity, NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-saturation", &ctx->saturation, NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-dispersivity", &ctx->dispersivity, NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-gradq_inflow", &ctx->gradq_inflow, NULL));
  PetscCall(PetscOptionsGetReal(NULL, NULL, "-rate_constant", &ctx->rate_constant[0], NULL));
  PetscCall(PetscOptionsGetRealArray(NULL, NULL, "-sp_inflow", ctx->x_inflow.sp, &as, NULL));
  PetscCall(PetscOptionsGetRealArray(NULL, NULL, "-sp_0", ctx->x_0.sp, &as, NULL));
  as = N_SPECIES;
  PetscCall(PetscOptionsGetRealArray(NULL, NULL, "-stoich", ctx->stoichiometry, &as, NULL));
  PetscFunctionReturn(0);
}

int main(int argc, char **argv) {
  TS             ts;
  SNES           snes;
  SNESLineSearch linesearch;
  Vec            x;
  AppCtx         ctx;
  DM             da;

  PetscFunctionBeginUser;
  PetscCall(PetscInitialize(&argc, &argv, (char *)0, help));
  PetscCall(SetFromOptions(&ctx));
  PetscCall(TSCreate(PETSC_COMM_WORLD, &ts));
  PetscCall(TSSetType(ts, TSCN));
  PetscCall(TSSetProblemType(ts, TS_NONLINEAR));
  PetscCall(TSSetIFunction(ts, NULL, FormIFunction, &ctx));
  PetscCall(DMDACreate2d(PETSC_COMM_WORLD, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DMDA_STENCIL_STAR, -4, -4, PETSC_DECIDE, PETSC_DECIDE, N_SPECIES, 1, NULL, NULL, &da));
  PetscCall(DMSetFromOptions(da));
  PetscCall(DMSetUp(da));
  PetscCall(DMDASetUniformCoordinates(da, 0.0, 1.0, 0.0, 1.0, 0.0, 1.0));
  PetscCall(DMDASetFieldName(da, 0, "species A"));
  PetscCall(DMDASetFieldName(da, 1, "species B"));
  PetscCall(DMDASetFieldName(da, 2, "species C"));
  PetscCall(DMSetApplicationContext(da, &ctx));
  PetscCall(DMCreateGlobalVector(da, &x));
  PetscCall(FormInitialGuess(da, &ctx, x));

  PetscCall(TSSetDM(ts, da));
  PetscCall(TSSetMaxTime(ts, 1000.0));
  PetscCall(TSSetExactFinalTime(ts, TS_EXACTFINALTIME_STEPOVER));
  PetscCall(TSSetTimeStep(ts, 1.0));
  PetscCall(TSSetSolution(ts, x));
  PetscCall(TSSetFromOptions(ts));

  PetscCall(TSGetSNES(ts, &snes));
  PetscCall(SNESGetLineSearch(snes, &linesearch));
  PetscCall(SNESLineSearchSetPostCheck(linesearch, ReactingFlowPostCheck, (void *)&ctx));
  PetscCall(SNESSetFromOptions(snes));
  PetscCall(TSSolve(ts, x));

  PetscCall(VecDestroy(&x));
  PetscCall(TSDestroy(&ts));
  PetscCall(DMDestroy(&da));
  PetscCall(PetscFinalize());
  PetscFunctionReturn(0);
}

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

PetscErrorCode FormInitialGuess(DM da, AppCtx *ctx, Vec X) {
  PetscInt i, j, l, Mx, My, xs, ys, xm, ym;
  Field  **x;

  PetscFunctionBeginUser;
  PetscCall(DMDAGetInfo(da, PETSC_IGNORE, &Mx, &My, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE));
  PetscCall(DMDAVecGetArray(da, X, &x));
  PetscCall(DMDAGetCorners(da, &xs, &ys, NULL, &xm, &ym, NULL));

  for (j = ys; j < ys + ym; j++) {
    for (i = xs; i < xs + xm; i++) {
      for (l = 0; l < N_SPECIES; l++) {
        if (i == 0) {
          if (l == 0) x[j][i].sp[l] = (ctx->x_inflow.sp[l] * ((PetscScalar)j) / (My - 1));
          else if (l == 1) x[j][i].sp[l] = (ctx->x_inflow.sp[l] * (1. - ((PetscScalar)j) / (My - 1)));
          else x[j][i].sp[l] = ctx->x_0.sp[l];
        }
      }
    }
  }
  PetscCall(DMDAVecRestoreArray(da, X, &x));
  PetscFunctionReturn(0);
}

PetscErrorCode FormIFunctionLocal(DMDALocalInfo *info, PetscScalar ptime, Field **x, Field **xt, Field **f, AppCtx *ctx) {
  PetscInt    i, j, l, m;
  PetscReal   hx, hy, dhx, dhy, hxdhy, hydhx, scale;
  PetscScalar u, uxx, uyy;
  PetscScalar vx, vy, sxp, syp, sxm, sym, avx, vxp, vxm, avy, vyp, vym, f_advect;
  PetscScalar rate;

  PetscFunctionBeginUser;
  hx = ctx->length[0] / ((PetscReal)(info->mx - 1));
  hy = ctx->length[1] / ((PetscReal)(info->my - 1));

  dhx   = 1. / hx;
  dhy   = 1. / hy;
  hxdhy = hx / hy;
  hydhx = hy / hx;
  scale = hx * hy;

  for (j = info->ys; j < info->ys + info->ym; j++) {
    for (i = info->xs; i < info->xs + info->xm; i++) {
      vx  = ctx->gradq_inflow * ctx->porosity * ctx->saturation;
      vy  = 0.0 * dhy;
      avx = PetscAbsScalar(vx);
      vxp = .5 * (vx + avx);
      vxm = .5 * (vx - avx);
      avy = PetscAbsScalar(vy);
      vyp = .5 * (vy + avy);
      vym = .5 * (vy - avy);
      /* chemical reactions */
      for (l = 0; l < N_SPECIES; l++) {
        /* determine the velocites as the gradients of the pressure */
        if (i == 0) {
          sxp = (x[j][i + 1].sp[l] - x[j][i].sp[l]) * dhx;
          sxm = sxp;
        } else if (i == info->mx - 1) {
          sxp = (x[j][i].sp[l] - x[j][i - 1].sp[l]) * dhx;
          sxm = sxp;
        } else {
          sxm = (x[j][i + 1].sp[l] - x[j][i].sp[l]) * dhx;
          sxp = (x[j][i].sp[l] - x[j][i - 1].sp[l]) * dhx;
        }
        if (j == 0) {
          syp = (x[j + 1][i].sp[l] - x[j][i].sp[l]) * dhy;
          sym = syp;
        } else if (j == info->my - 1) {
          syp = (x[j][i].sp[l] - x[j - 1][i].sp[l]) * dhy;
          sym = syp;
        } else {
          sym = (x[j + 1][i].sp[l] - x[j][i].sp[l]) * dhy;
          syp = (x[j][i].sp[l] - x[j - 1][i].sp[l]) * dhy;
        } /* 4 flops per species*point */

        if (i == 0) {
          if (l == 0) f[j][i].sp[l] = (x[j][i].sp[l] - ctx->x_inflow.sp[l] * ((PetscScalar)j) / (info->my - 1));
          else if (l == 1) f[j][i].sp[l] = (x[j][i].sp[l] - ctx->x_inflow.sp[l] * (1. - ((PetscScalar)j) / (info->my - 1)));
          else f[j][i].sp[l] = x[j][i].sp[l];

        } else {
          f[j][i].sp[l] = xt[j][i].sp[l] * scale;
          u             = x[j][i].sp[l];
          if (j == 0) uyy = u - x[j + 1][i].sp[l];
          else if (j == info->my - 1) uyy = u - x[j - 1][i].sp[l];
          else uyy = (2.0 * u - x[j - 1][i].sp[l] - x[j + 1][i].sp[l]) * hxdhy;

          if (i != info->mx - 1) uxx = (2.0 * u - x[j][i - 1].sp[l] - x[j][i + 1].sp[l]) * hydhx;
          else uxx = u - x[j][i - 1].sp[l];
          /* 10 flops per species*point */

          f_advect = 0.;
          f_advect += scale * (vxp * sxp + vxm * sxm);
          f_advect += scale * (vyp * syp + vym * sym);
          f[j][i].sp[l] += f_advect + ctx->dispersivity * (uxx + uyy);
          /* 14 flops per species*point */
        }
      }
      /* reaction */
      if (i != 0) {
        for (m = 0; m < N_REACTIONS; m++) {
          rate = ctx->rate_constant[m];
          for (l = 0; l < N_SPECIES; l++) {
            if (stoich(m, l) < 0) {
              /* assume an elementary reaction */
              rate *= PetscPowScalar(x[j][i].sp[l], PetscAbsScalar(stoich(m, l)));
              /* ~10 flops per reaction per species per point */
            }
          }
          for (l = 0; l < N_SPECIES; l++) {
            f[j][i].sp[l] += -scale * stoich(m, l) * rate; /* Reaction term */
                                                           /* 3 flops per reaction per species per point */
          }
        }
      }
    }
  }
  PetscCall(PetscLogFlops((N_SPECIES * (28.0 + 13.0 * N_REACTIONS)) * info->ym * info->xm));
  PetscFunctionReturn(0);
}

PetscErrorCode ReactingFlowPostCheck(SNESLineSearch linesearch, Vec X, Vec Y, Vec W, PetscBool *changed_y, PetscBool *changed_w, void *vctx) {
  PetscInt    i, j, l, Mx, My, xs, ys, xm, ym;
  Field     **x;
  SNES        snes;
  DM          da;
  PetscScalar min;

  PetscFunctionBeginUser;
  *changed_w = PETSC_FALSE;
  PetscCall(VecMin(X, NULL, &min));
  if (min >= 0.) PetscFunctionReturn(0);

  *changed_w = PETSC_TRUE;
  PetscCall(SNESLineSearchGetSNES(linesearch, &snes));
  PetscCall(SNESGetDM(snes, &da));
  PetscCall(DMDAGetInfo(da, PETSC_IGNORE, &Mx, &My, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE, PETSC_IGNORE));
  PetscCall(DMDAVecGetArray(da, W, &x));
  PetscCall(DMDAGetCorners(da, &xs, &ys, NULL, &xm, &ym, NULL));
  for (j = ys; j < ys + ym; j++) {
    for (i = xs; i < xs + xm; i++) {
      for (l = 0; l < N_SPECIES; l++) {
        if (x[j][i].sp[l] < 0.) x[j][i].sp[l] = 0.;
      }
    }
  }
  PetscCall(DMDAVecRestoreArray(da, W, &x));
  PetscFunctionReturn(0);
}

PetscErrorCode FormIFunction(TS ts, PetscReal ptime, Vec X, Vec Xdot, Vec F, void *user) {
  DMDALocalInfo info;
  Field       **u, **udot, **fu;
  Vec           localX;
  DM            da;

  PetscFunctionBeginUser;
  PetscCall(TSGetDM(ts, (DM *)&da));
  PetscCall(DMGetLocalVector(da, &localX));
  PetscCall(DMGlobalToLocalBegin(da, X, INSERT_VALUES, localX));
  PetscCall(DMGlobalToLocalEnd(da, X, INSERT_VALUES, localX));
  PetscCall(DMDAGetLocalInfo(da, &info));
  PetscCall(DMDAVecGetArrayRead(da, localX, &u));
  PetscCall(DMDAVecGetArrayRead(da, Xdot, &udot));
  PetscCall(DMDAVecGetArray(da, F, &fu));
  PetscCall(FormIFunctionLocal(&info, ptime, u, udot, fu, (AppCtx *)user));
  PetscCall(DMDAVecRestoreArrayRead(da, localX, &u));
  PetscCall(DMDAVecRestoreArrayRead(da, Xdot, &udot));
  PetscCall(DMDAVecRestoreArray(da, F, &fu));
  PetscCall(DMRestoreLocalVector(da, &localX));
  PetscFunctionReturn(0);
}