void PrintDiff () {
double kbT = 41.16404397;
FILE *diff;
MAKE_FILENAME(fullname_diff,"microFB.dat");
diff=fopen(fullname_diff,"a");
fprintf(diff,"VARIABLES = \"X\", \"Y\", \"Z\",\"sigmaXZ\",\"sigmaYZ\",\"sigmaZZ\",\"derSigmaXZ\",\"derSigmaYZ\",\"derSigmaZZ\",\"divSigma\",\"denForce\",\"diff\",\n");
fprintf(diff,"ZONE I=%d, J=%d, K=%d, F=POINT\n",
grid.x+1 - 4*offset, grid.y+1 - 4*offset, grid.z+1 - 4*offset);
for (int i = 2*offset; i < grid.x+1 - 2*offset; i++){
for (int j = 2*offset; j < grid.y+1 - 2*offset; j++){
for (int k = 2*offset; k < grid.z+1 - 2*offset; k++){
fprintf(diff,"%5.2f %5.2f %5.2f %9.4f %9.4f %9.4f %9.4f %9.4f %9.4f %9.4f %9.4f %9.4f\n",
i*dx, j*dy, k*dz,
kbT*sigmaXZ[i][j][k], kbT*sigmaYZ[i][j][k], kbT*sigmaZZ[i][j][k],
kbT*derSigmaXZ[i][j][k], kbT*derSigmaYZ[i][j][k], kbT*derSigmaZZ[i][j][k],
kbT*divSigma[i][j][k], kbT*fZ[i][j][k], kbT*(divSigma[i][j][k]-fZ[i][j][k]) );
}
}
}
fclose(diff);
printf("finished output. Thank you very much!\n");
}
/* write down the sub potential into the output file */
void PrintSubFile () {
FILE *snap, *Wsub, *Wfields;
MAKE_FILENAME(fullname_snap,"snapshot2.dat");
snap=fopen(fullname_snap,"a");
for (int i = 1; i < grid.x+1; i++){
for (int j = 1; j < grid.y+1; j++){
for (int k = 1; k < grid.z+1; k++){
fprintf(snap,"%g %g %g %g %g %g %g %g\n",
(i - 0.5)*dx, (j - 0.5)*dy, (k - 0.5)*dz,
rho[i][j][k], df_drho[i][j][k], grad[i][j][k],
sub[i][j][k], wa[i][j][k]);
}
}
}
fclose(snap);
MAKE_FILENAME(fullname_Wsub,"substrate2.dat");
Wsub=fopen(fullname_Wsub,"a");
for (int i = 1; i < grid.x+1; i++){
for (int j = 1; j < grid.y+1; j++){
for (int k = 1; k < grid.z+1; k++){
fprintf(Wsub,"%16.12f \n", sub[i][j][k]);
}
}
}
fclose(Wsub);
MAKE_FILENAME(fullname_Wfields,"Wfields2.dat");
Wfields=fopen(fullname_Wfields,"a");
for (int i = 1; i < grid.x+1; i++){
for (int j = 1; j < grid.y+1; j++){
for (int k = 1; k < grid.z+1; k++){
fprintf(Wfields,"%16.12f \n", wa[i][j][k]);
}
}
}
fclose(Wfields);
}
ERetVal CFile::Open( const char* _pszDir, const char* _pszFileName )
{
MAKE_FILENAME( _pszDir, _pszFileName );
return Open( szFullFileName );
}
void ReadSubFunc () {
double _i, _j, _k;
double _rho, _df_drho, _grad;
double _sub, _wa;
double _rho_temp, _wa_temp, _sub_temp;
char str [120];
FILE *snap, *Wfields, *Wsub;
sprintf(name,"snapshot_final.dat");
MAKE_FILENAME(fullname_snap,name);
snap=fopen(fullname_snap,"r");
// skip first 10 words (header of tecplot)
for (int i=0; i<10; i++) {
fscanf (snap, "%s", str);
}
for(int i = 1; i < grid.x+1; i++){
for(int j = 1; j < grid.y+1; j++){
for(int k = 1; k < grid.z+1; k++){
/* read in the field and the substrate potential */
fscanf(snap,"%lf %lf %lf %lf %lf %lf %lf %lf \n",
&_i, &_j, &_k, &_rho_temp, &df_drho[i][j][k], &grad[i][j][k], &_sub_temp, &_wa_temp);
}
}
}
fclose(snap);
printf("finished snapshot reading\n");
// read filename of the fields for restart
sprintf(name,"Wfields_final.dat");
MAKE_FILENAME(fullname_Wfields,name);
Wfields=fopen(fullname_Wfields,"r");
for(int i = 1; i < grid.x+1; i++){
for(int j = 1; j < grid.y+1; j++){
for(int k = 1; k < grid.z+1; k++){
fscanf(Wfields,"%lf \n",&_wa);
wa[i][j][k] = _wa;
// the following is only valid for grand canonical ensemble:
rho[i][j][k] = rho_liq * exp(V11*rho_liq + W111*SQR(rho_liq) - wa[i][j][k]);
}
}
}
fclose(Wfields);
printf("finished Wfields reading\n");
// read substrate potential for restart
MAKE_FILENAME(fullname_Wsub,"substrate.dat");
Wsub = fopen(fullname_Wsub,"r");
for(int i = 1; i < grid.x+1; i++){
for(int j = 1; j < grid.y+1; j++){
for(int k = 1; k < grid.z+1; k++){
fscanf(Wsub,"%lf \n",&_sub);
sub[i][j][k] = _sub;
}
}
}
fclose(Wsub);
printf("finished substrate reading\n");
// fill in array borders through periodic boundaries //
// x-direction
for(int k = 1; k < grid.z+1; k++){
for(int j = 1; j < grid.y+1; j++){
rho[0][j][k] = rho[grid.x][j][k]; rho[grid.x+1][j][k] = rho[1][j][k];
}
}
// y-direction
for(int i = 1; i < grid.x+1; i++){
for(int k = 1; k < grid.z+1; k++){
rho[i][0][k] = rho[i][grid.y][k]; rho[i][grid.y+1][k] = rho[i][1][k];
}
}
// z-direction
for(int i = 1; i < grid.x+1; i++){
for(int j = 1; j < grid.y+1; j++){
rho[i][j][0] = 0.;
rho[i][j][grid.z+1] = rho[i][j][grid.z-1];
}
}
}
