4 * author: frank zirkelbach (frank.zirkelbach@physik.uni-augsburg.de)
6 * this program tries helping to understand the amorphous depuration
7 * and recrystallization of SiCx while ion implantation at temperatures
8 * below 400 degree celsius.
9 * hopefully the program will simulate the stabilization of the
10 * selforganizing lamella structure in the observed behaviour.
13 * - J. K. N. Lindner. Habil.Schrift, Universitaet Augsburg.
14 * - Maik Haeberlen. Diplomarbeit, Universitaet Augsburg.
16 * Copyright (C) 2004 Frank Zirkelbach
18 * This program is free software; you can redistribute it and/or modify
19 * it under the terms of the GNU General Public License as published by
20 * the Free Software Foundation; either version 2 of the License, or
21 * (at your option) any later version.
23 * This program is distributed in the hope that it will be useful,
24 * but WITHOUT ANY WARRANTY; without even the implied warranty of
25 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
26 * GNU General Public License for more details.
28 * You should have received a copy of the GNU General Public License
29 * along with this program; if not, write to the Free Software
30 * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
38 #include <sys/types.h>
48 #define MAKE_AMORPH(N) *(N)|=AMORPH
49 #define MAKE_CRYST(N) *(N)&=~AMORPH
55 puts("-n \t\t no user interaction");
56 puts("-Z \t\t cryst -> amorph c diffusion in z direction");
57 puts("-i \t\t no cryst to cryst diffusion");
58 printf("-x <value> \t # x cells (default %d)\n",_X);
59 printf("-y <value> \t # y cells (default %d)\n",_Y);
60 printf("-z <value> \t # z cells (default %d)\n",_Z);
61 printf("-s <value> \t steps (default %d)\n",STEPS);
62 printf("-d <value> \t refresh display (default %d)\n",REFRESH);
63 printf("-r <value> \t amorphous influence range (default %d)\n",RANGE);
64 printf("-f <value> \t stress induced amorphization influence (default %f)\n",S_D);
65 printf("-p <value> \t ballistic amorphization influence (default %f)\n",B_D);
66 printf("-F <value> \t carbon induced amorphization influence (default %f)\n",C_D);
67 printf("-D <value> \t diffusion rate from cryst to amorph cells (default %f)\n",DR_AC);
68 printf("-e <value> \t do diffusion every <value> steps (default %d)\n",DIFF_RATE);
69 puts("-g <file> <step> continue simulation from file and step (step > 0)!");
70 printf("-W <value> \t write every <value> steps to save file (default %d)\n",RESAVE);
71 puts("-C <file> \t convert file to gnuplot format");
72 puts("-L <file> \t load from file");
73 puts("-S <file> \t save to file");
74 puts("-R <file> \t read from random file");
75 puts("-P <file> \t specify implantation profile file");
76 puts("-N <file> \t specify nuclear energy loss profile file");
77 printf("-H <value> \t collisions per ion in simulation window (default %d)\n",CPI);
78 printf("-m <value> \t number of ion hits sputtering 3nm (default %d)\n",S_RATE);
83 int sputter(d3_lattice *d3_l)
88 size=d3_l->max_x*d3_l->max_y;
92 for(i=0;i<d3_l->max_z-1;i++)
94 memcpy(d3_l->status+offl,d3_l->status+offh,size);
95 memcpy(d3_l->extra+offl,d3_l->extra+offh,size*sizeof(int));
99 memset(d3_l->status+offl,0,size);
100 memset(d3_l->extra+offl,0,size);
105 int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info,u32 nel_z)
113 thiz=d3_l->status+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
114 conc=d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
116 for(i=-(my_info->range);i<=my_info->range;i++)
118 for(j=-(my_info->range);j<=my_info->range;j++)
122 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
123 if(*(d3_l->status+off)&AMORPH) p+=my_info->s*(*(d3_l->extra+off))*URAND_MAX/(i*i+j*j);
127 p+=*conc*my_info->c*URAND_MAX;
130 if(get_rand(URAND_MAX)<=p) MAKE_AMORPH(thiz);
133 /* assume 1-p probability */
134 /* also look for neighbours ! */
135 q=(URAND_MAX-p)>0?URAND_MAX-p:0;
137 j+=(*(d3_l->status+((x+d3_l->max_x+1)%d3_l->max_x)+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
138 j+=(*(d3_l->status+((x+d3_l->max_x-1)%d3_l->max_x)+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
139 j+=(*(d3_l->status+x+((y+1+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
140 j+=(*(d3_l->status+x+((y-1+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
141 j+=(*(d3_l->status+x+y*d3_l->max_x+((z+1+d3_l->max_z)%d3_l->max_z)*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
142 j+=(*(d3_l->status+x+y*d3_l->max_x+((z-1+d3_l->max_z)%d3_l->max_z)*d3_l->max_x*d3_l->max_y)&AMORPH)?1:0;
145 if(get_rand(URAND_MAX)>p) MAKE_CRYST(thiz);
151 int distrib_c(d3_lattice *d3_l,info *my_info,int step,u32 rj_m,u32 *rj_g)
158 /* put one c ion somewhere in the lattice */
159 x=get_rand(d3_l->max_x);
160 y=get_rand(d3_l->max_y);
161 z=get_rand_reject(d3_l->max_z,rj_m,rj_g);
162 *(d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)+=1;
165 if(step%my_info->diff_rate==0)
168 for(i=0;i<d3_l->max_x;i++)
170 for(j=0;j<d3_l->max_y;j++)
172 for(k=0;k<d3_l->max_z;k++)
174 offset=i+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
175 /* case amorph: amorph <- cryst diffusion */
176 if(*(d3_l->status+offset)&AMORPH)
182 off=((i+d3_l->max_x+c)%d3_l->max_x)+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
184 if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
187 *(d3_l->extra+offset)+=carry;
188 *(d3_l->extra+off)-=carry;
196 off=i+((j+c+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
198 if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
201 *(d3_l->extra+offset)+=carry;
202 *(d3_l->extra+off)-=carry;
209 off=i+j*d3_l->max_x+(k-1)*d3_l->max_x*d3_l->max_y;
211 if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
214 *(d3_l->extra+off)-=carry;
215 *(d3_l->extra+offset)+=carry;
220 off=i+j*d3_l->max_x+(k+1)*d3_l->max_x*d3_l->max_y;
222 if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
225 *(d3_l->extra+off)-=carry;
226 *(d3_l->extra+offset)+=carry;
234 } /* if step modulo diff_rate == 0 */
239 int calc_pressure(d3_lattice *d3_l,int range)
245 for(x=0;x<d3_l->max_x;x++)
247 for(y=0;y<d3_l->max_y;y++)
249 for(z=0;z<d3_l->max_z;z++)
252 for(i=-range;i<=range;i++)
254 for(j=-range;j<=range;j++)
258 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
259 if(*(d3_l->status+off)&AMORPH) count+=((double)*(d3_l->extra+off))/(i*i+j*j);
263 if(count>max) max=count;
268 for(x=0;x<d3_l->max_x;x++)
270 for(y=0;y<d3_l->max_y;y++)
272 for(z=0;z<d3_l->max_z;z++)
275 for(i=-range;i<=range;i++)
277 for(j=-range;j<=range;j++)
281 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
282 if(*(d3_l->status+off)&AMORPH) count+=((double)*(d3_l->extra+off))/(i*i+j*j);
286 *(unsigned char *)(d3_l->v_ptr+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)=(unsigned char)(count*255/max);
294 int calc_max_extra(d3_lattice *d3_l)
299 for(x=0;x<d3_l->max_x;x++)
301 for(y=0;y<d3_l->max_y;y++)
303 for(z=0;z<d3_l->max_z;z++)
305 off=x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
306 if(*(d3_l->extra+off)>max) max=*(d3_l->extra+off);
314 int write_ac_distr(d3_lattice *d3_l,int ac_distr)
321 si_count=d3_l->max_x*d3_l->max_y*SI_PER_VOLUME;
322 if(ac_distr==1) strcpy(file,"carbon_in_av.plot");
323 if(ac_distr==2) strcpy(file,"carbon_in_cv.plot");
324 if(ac_distr==3) strcpy(file,"carbon.plot");
325 if(ac_distr==4) strcpy(file,"amorphous_volumes.plot");
327 if((fd=open(file,O_WRONLY|O_CREAT))<0)
329 puts("cannot open plot file");
333 for(z=0;z<d3_l->max_z;z++)
336 for(x=0;x<d3_l->max_x;x++)
338 for(y=0;y<d3_l->max_y;y++)
340 offset=x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
342 if(*(d3_l->status+offset)&AMORPH) count+=*(d3_l->extra+offset);
344 if(!(*(d3_l->status+offset)&AMORPH)) count+=*(d3_l->extra+offset);
345 if(ac_distr==3) count+=*(d3_l->extra+offset);
347 if(*(d3_l->status+offset)&AMORPH) count+=1;
351 if(ac_distr==4) dprintf(fd,"%d %d\n",z*CELL_LENGTH,count);
352 else dprintf(fd,"%d %f\n",z*CELL_LENGTH,100.0*count/si_count);
360 int write_bmp(d3_lattice *d3_l,int window,u32 x,u32 y,u32 z,int max)
362 int fd,i,j,size=0,foo=0,k,sum;
363 int width=0,height=0;
364 char bmpfile[MAX_CHARS];
369 sprintf(bmpfile,"x-z_%d.bmp",y);
371 size=(foo+(4-foo%4))*d3_l->max_z;
377 sprintf(bmpfile,"y-z_%d.bmp",x);
379 size=(foo+(4-foo%4))*d3_l->max_z;
385 sprintf(bmpfile,"x-y_%d.bmp",z);
387 size=(foo+(4-foo%4))*d3_l->max_y;
393 sprintf(bmpfile,"x-z_cdistr_%d.bmp",y);
395 size=(foo+(4-foo%4))*d3_l->max_z;
401 sprintf(bmpfile,"y-z_cdistr_%d.bmp",x);
403 size=(foo+(4-foo%4))*d3_l->max_z;
409 sprintf(bmpfile,"x-y_cdistr_%d.bmp",z);
411 size=(foo+(4-foo%4))*d3_l->max_y;
417 sprintf(bmpfile,"x-z_a_cdistr_%d.bmp",y);
419 size=(foo+(4-foo%4))*d3_l->max_z;
425 sprintf(bmpfile,"y-z_a_cdistr_%d.bmp",x);
427 size=(foo+(4-foo%4))*d3_l->max_z;
433 sprintf(bmpfile,"x-y_a_cdistr_%d.bmp",z);
435 size=(foo+(4-foo%4))*d3_l->max_y;
441 sprintf(bmpfile,"x-z_c_cdistr_%d.bmp",y);
443 size=(foo+(4-foo%4))*d3_l->max_z;
449 sprintf(bmpfile,"y-z_c_cdistr_%d.bmp",x);
451 size=(foo+(4-foo%4))*d3_l->max_z;
457 sprintf(bmpfile,"x-y_c_cdistr_%d.bmp",z);
459 size=(foo+(4-foo%4))*d3_l->max_y;
463 if((fd=open(bmpfile,O_WRONLY|O_CREAT))<0)
465 puts("cannot open bmp file");
470 buf[0]='B'; /* std header start */
472 buf[2]=(size+0x36)&0xff; /* file size */
473 buf[3]=(size+0x36)>>8;
475 buf[10]=0x36; /* offset to data */
477 buf[14]=0x28; /* length of bmp info header */
479 buf[18]=width&0xff; /* width and height */
485 buf[26]=1; /* # planes -> 1 */
487 buf[28]=24; /* bits per pixel -> 2^24 (true color) */
489 memset(buf+30,0,4); /* compression -> none */
490 buf[34]=size&0xff; /* data size */
493 buf[38]=0x12; /* res: pixel/meter */
499 memset(buf+46,0,8); /* no colors, no important colors */
501 if(write(fd,buf,54)<54)
503 puts("failed writing bmp header");
508 for(j=0;j<d3_l->max_z;j++)
510 for(i=0;i<d3_l->max_x;i++)
514 if(*(d3_l->status+i+(((y+k+d3_l->max_y)%d3_l->max_y)*d3_l->max_x)+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum+=0xff;
516 memset(buf,(unsigned char)sum,3);
517 if(write(fd,buf,3)<3)
519 puts("failed writing rgb values to bmp file");
525 memset(buf,0,4-foo%4);
526 if(write(fd,buf,4-foo%4)<4-foo%4)
528 puts("failed writing 4 byte ending");
536 for(j=0;j<d3_l->max_z;j++)
538 for(i=0;i<d3_l->max_y;i++)
542 if(*(d3_l->status+((x+k+d3_l->max_x)%d3_l->max_x)+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum+=0xff;
544 memset(buf,(unsigned char)sum,3);
545 if(write(fd,buf,3)<3)
547 puts("failed writing rgb values to bmp file");
553 memset(buf,0,4-foo%4);
554 if(write(fd,buf,4-foo%4)<4-foo%4)
556 puts("failed writing 4 byte ending");
564 for(j=0;j<d3_l->max_y;j++)
566 for(i=0;i<d3_l->max_x;i++)
568 if(*(d3_l->status+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&RED) memset(buf,0xff,3);
569 else memset(buf,0,3);
570 if(write(fd,buf,3)<3)
572 puts("failed writing rgb values to bmp file");
578 memset(buf,0,4-foo%4);
579 if(write(fd,buf,4-foo%4)<4-foo%4)
581 puts("failed writing 4 byte ending");
589 for(j=0;j<d3_l->max_z;j++)
591 for(i=0;i<d3_l->max_x;i++)
593 sum=*(d3_l->extra+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
595 memset(buf,(unsigned char)sum,3);
596 if(write(fd,buf,3)<3)
598 puts("failed writing rgb values to bmp file");
604 memset(buf,0,4-foo%4);
605 if(write(fd,buf,4-foo%4)<4-foo%4)
607 puts("failed writing 4 byte ending");
615 for(j=0;j<d3_l->max_z;j++)
617 for(i=0;i<d3_l->max_x;i++)
619 sum=*(d3_l->extra+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
621 memset(buf,(unsigned char)sum,3);
622 if(write(fd,buf,3)<3)
624 puts("failed writing rgb values to bmp file");
630 memset(buf,0,4-foo%4);
631 if(write(fd,buf,4-foo%4)<4-foo%4)
633 puts("failed writing 4 byte ending");
641 for(j=0;j<d3_l->max_y;j++)
643 for(i=0;i<d3_l->max_x;i++)
645 sum=*(d3_l->extra+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y);
647 memset(buf,(unsigned char)sum,3);
648 if(write(fd,buf,3)<3)
650 puts("failed writing rgb values to bmp file");
656 memset(buf,0,4-foo%4);
657 if(write(fd,buf,4-foo%4)<4-foo%4)
659 puts("failed writing 4 byte ending");
667 for(j=0;j<d3_l->max_z;j++)
669 for(i=0;i<d3_l->max_x;i++)
671 if(*(d3_l->status+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
674 memset(buf,(unsigned char)sum,3);
675 if(write(fd,buf,3)<3)
677 puts("failed writing rgb values to bmp file");
683 memset(buf,0,4-foo%4);
684 if(write(fd,buf,4-foo%4)<4-foo%4)
686 puts("failed writing 4 byte ending");
694 for(j=0;j<d3_l->max_z;j++)
696 for(i=0;i<d3_l->max_x;i++)
698 if(*(d3_l->status+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
701 memset(buf,(unsigned char)sum,3);
702 if(write(fd,buf,3)<3)
704 puts("failed writing rgb values to bmp file");
710 memset(buf,0,4-foo%4);
711 if(write(fd,buf,4-foo%4)<4-foo%4)
713 puts("failed writing 4 byte ending");
721 for(j=0;j<d3_l->max_y;j++)
723 for(i=0;i<d3_l->max_x;i++)
725 if(*(d3_l->status+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y);
728 memset(buf,(unsigned char)sum,3);
729 if(write(fd,buf,3)<3)
731 puts("failed writing rgb values to bmp file");
737 memset(buf,0,4-foo%4);
738 if(write(fd,buf,4-foo%4)<4-foo%4)
740 puts("failed writing 4 byte ending");
748 for(j=0;j<d3_l->max_z;j++)
750 for(i=0;i<d3_l->max_x;i++)
752 if(!(*(d3_l->status+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
755 memset(buf,(unsigned char)sum,3);
756 if(write(fd,buf,3)<3)
758 puts("failed writing rgb values to bmp file");
764 memset(buf,0,4-foo%4);
765 if(write(fd,buf,4-foo%4)<4-foo%4)
767 puts("failed writing 4 byte ending");
775 for(j=0;j<d3_l->max_z;j++)
777 for(i=0;i<d3_l->max_x;i++)
779 if(!(*(d3_l->status+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
782 memset(buf,(unsigned char)sum,3);
783 if(write(fd,buf,3)<3)
785 puts("failed writing rgb values to bmp file");
791 memset(buf,0,4-foo%4);
792 if(write(fd,buf,4-foo%4)<4-foo%4)
794 puts("failed writing 4 byte ending");
802 for(j=0;j<d3_l->max_y;j++)
804 for(i=0;i<d3_l->max_x;i++)
806 if(!(*(d3_l->status+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y);
809 memset(buf,(unsigned char)sum,3);
810 if(write(fd,buf,3)<3)
812 puts("failed writing rgb values to bmp file");
818 memset(buf,0,4-foo%4);
819 if(write(fd,buf,4-foo%4)<4-foo%4)
821 puts("failed writing 4 byte ending");
832 int save_to_file(char *sf,d3_lattice *d3_l,info *my_inf)
836 if((sf_fd=open(sf,O_WRONLY|O_CREAT))<0)
838 puts("cannot open save file");
841 if(write(sf_fd,d3_l,sizeof(d3_lattice))<sizeof(d3_lattice))
843 puts("failed saving d3 lattice struct");
846 if(write(sf_fd,my_inf,sizeof(info))<sizeof(info))
848 puts("failed saving info struct");
851 c=d3_l->max_x*d3_l->max_y*d3_l->max_z;
852 if(write(sf_fd,d3_l->status,c*sizeof(unsigned char))<c*sizeof(unsigned char))
854 puts("failed saving status of d3 lattice sites");
857 if(write(sf_fd,d3_l->extra,c*sizeof(int))<c*sizeof(int))
859 puts("failed saving sites concentration");
867 int load_from_file(char *lf,d3_lattice *d3_l,info *my_inf)
870 int lf_fd,c,pos,end,data,data_len,strip;
872 if((lf_fd=open(lf,O_RDONLY))<0)
874 puts("cannot open load file");
877 if(read(lf_fd,d3_l,sizeof(d3_lattice))<sizeof(d3_lattice))
879 puts("failed reading d3 lattice struct");
882 pos=lseek(lf_fd,0,SEEK_CUR);
883 printf("psition: %d (%d)\n",pos,sizeof(d3_lattice));
884 data=d3_l->max_x*d3_l->max_y*d3_l->max_z;
885 data_len=data*(sizeof(int)+sizeof(unsigned char));
886 printf("there are %d volumes so we need %d of bytes\n",data,data_len);
887 end=lseek(lf_fd,0,SEEK_END);
889 printf("end: %d => length: %d => guessed info size: %d bytes\n",end,end-pos,c);
890 strip=sizeof(info)-c;
891 printf("as real programs info size is %d, we strip %d bytes\n",sizeof(info),strip);
892 lseek(lf_fd,pos,SEEK_SET);
894 if(strip>0) c-=strip;
897 puts("info smaller then strip size");
900 if(read(lf_fd,my_inf,c)<c)
902 puts("failed reading info struct");
905 if(strip>0) memset(my_inf+c,0,strip);
906 if(strip<0) lseek(lf_fd,(-1*strip),SEEK_CUR);
907 c=d3_l->max_x*d3_l->max_y*d3_l->max_z;
908 if((d3_l->status=(unsigned char*)malloc(c*sizeof(unsigned char)))==NULL)
910 puts("cannot allocate status buffer");
913 if((d3_l->extra=(int *)malloc(c*sizeof(int)))==NULL)
915 puts("cannot allocate concentration buffer");
918 if(read(lf_fd,d3_l->status,c*sizeof(unsigned char))<c*sizeof(unsigned char))
920 puts("failed reading status of d3 lattice sites");
923 if(read(lf_fd,d3_l->extra,c*sizeof(int))<c*sizeof(int))
925 puts("failed reading sites concentration");
933 int convert_file(char *cf,d3_lattice *d3_l)
939 if((c_fd=open(cf,O_WRONLY|O_CREAT))<0)
941 puts("cannot open convert file");
944 dprintf(c_fd,"# created by nlsop (gnuplot format)\n");
945 for(x=0;x<d3_l->max_x;x++)
947 for(y=0;y<d3_l->max_y;y++)
949 for(z=0;z<d3_l->max_z;z++)
951 if(*(d3_l->status+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH) dprintf(c_fd,"%d %d %d\n",x,y,z);
961 int get_c_ratio(double *c_ratio,char *pfile,info *my_info,d3_lattice *d3_l)
966 unsigned char buf[32];
970 if((p_fd=open(pfile,O_RDONLY))<0)
972 puts("cannot open profile file");
989 a=atof(p)/10; /* nm */
992 if(a<=d3_l->max_z*CELL_LENGTH) d+=b;
1002 u32 get_reject_graph(info *my_info,d3_lattice *d3_l,char *file,u32 *graph) {
1007 unsigned char *flag;
1011 if((fd=open(file,O_RDONLY))<0)
1013 puts("cannot open file to calculate rejection graph");
1016 if((flag=(unsigned char *)malloc(d3_l->max_z))==NULL)
1018 puts("cannot malloc flag memory for rejection graph");
1021 memset(flag,0,d3_l->max_z);
1022 memset(graph,0,d3_l->max_z*sizeof(u32));
1029 k=read(fd,&buf[i],1);
1030 if((buf[i]=='\n')||(k==0)) break;
1035 a=atof(p)/10; /* nm */
1038 if(a>d3_l->max_z*CELL_LENGTH) k=0;
1041 graph[(int)(a/CELL_LENGTH)]=(int)(URAND_MAX/100*b);
1042 flag[(int)(a/CELL_LENGTH)]=1;
1046 /* do (linear) interpolation here! */
1049 while(i<d3_l->max_z)
1051 /* graph[0] is 0! */
1054 while(flag[i]==0&&i<d3_l->max_z) i++;
1055 for(k=j+1;k<i;k++) graph[k]=(int)((k-j)*((int)graph[i]-(int)graph[j])/(i-j))+graph[j];
1056 if(graph[i]>max) max=graph[i];
1061 #ifdef DEBUG_INTERPOL_PROFILE
1062 printf("debug: %s (interpolated profile)\n",file);
1063 for(i=0;i<d3_l->max_z;i++) printf("%d %d\n",i,graph[i]);
1069 int main(int argc,char **argv)
1071 u32 x,y,z,x_c,y_c,z_c;
1072 int i,j,quit,escape,switchmode,nowait,bmp,ac_distr;
1075 char s_file[MAX_CHARS];
1076 char s_file_tmp[MAX_CHARS];
1077 char l_file[MAX_CHARS];
1078 char c_file[MAX_CHARS];
1079 char p_file[MAX_CHARS];
1080 char n_e_file[MAX_CHARS];
1082 char r_file[MAX_CHARS];
1084 char xyz_txt[MAX_TXT];
1085 char status_txt[MAX_TXT];
1086 char conc_txt[MAX_TXT];
1087 char steps_txt[MAX_TXT];
1088 char cc_txt[MAX_TXT];
1089 char a_txt[MAX_TXT];
1090 char s_txt[MAX_TXT];
1091 char ballistic_txt[MAX_TXT];
1092 char carbon_txt[MAX_TXT];
1093 char stress_txt[MAX_TXT];
1094 char r_txt[MAX_TXT];
1095 char zdiff_txt[MAX_TXT];
1096 char diff_txt[MAX_TXT];
1097 char dr_ac_txt[MAX_TXT];
1098 char dr_cc_txt[MAX_TXT];
1099 char dose_txt[MAX_TXT];
1100 char mode_txt[MAX_TXT];
1101 char hpi_txt[MAX_TXT];
1102 char csat_txt[MAX_TXT];
1103 char *arg_v[MAX_ARGV];
1120 my_info.steps=STEPS;
1121 my_info.range=RANGE;
1128 my_info.dr_ac=DR_AC;
1129 my_info.diff_rate=DIFF_RATE;
1131 my_info.s_rate=S_RATE;
1140 strcpy(p_file,IMP_PROFILE);
1141 strcpy(n_e_file,NEL_PROFILE);
1149 printf("reading argv ...");
1165 d3_l.max_x=atoi(argv[++i]);
1168 d3_l.max_y=atoi(argv[++i]);
1171 d3_l.max_z=atoi(argv[++i]);
1174 my_info.steps=atoi(argv[++i]);
1177 refresh=atoi(argv[++i]);
1180 my_info.range=atoi(argv[++i]);
1183 my_info.s=atof(argv[++i]);
1186 my_info.b=atof(argv[++i]);
1189 my_info.c=atof(argv[++i]);
1192 resave=atoi(argv[++i]);
1195 strcpy(l_file,argv[++i]);
1196 if(i<argc-1) if(argv[i+1][0]!='-') strcpy(c_file,argv[++i]);
1200 my_info.dr_ac=atof(argv[++i]);
1203 my_info.diff_rate=atoi(argv[++i]);
1206 strcpy(l_file,argv[++i]);
1209 strcpy(s_file,argv[++i]);
1212 strcpy(r_file,argv[++i]);
1215 strcpy(p_file,argv[++i]);
1218 strcpy(n_e_file,argv[++i]);
1221 strcpy(l_file,argv[++i]);
1222 if(i<argc-1) if(argv[i+1][0]!='-') c_step=atoi(argv[++i]);
1225 my_info.cpi=atoi(argv[++i]);
1228 my_info.s_rate=atoi(argv[++i]);
1246 if(!strcmp(s_file,""))
1248 puts("NODFB defined, run with -S option");
1254 printf("rand init ...");
1257 if(!strcmp(r_file,"")) rand_init(NULL);
1258 else rand_init(r_file);
1262 printf("allocating data ...");
1265 if(!strcmp(l_file,""))
1267 i=d3_l.max_x*d3_l.max_y*d3_l.max_z;
1269 d3_lattice_init(&argc,argv,&d3_l);
1271 if((d3_l.status=(unsigned char *)malloc(i*sizeof(unsigned char)))==NULL)
1273 puts("failed allocating status buffer");
1276 memset(d3_l.status,0,i*sizeof(unsigned char));
1277 if((d3_l.extra=(int *)malloc(i*sizeof(int)))==NULL)
1279 puts("failed allocating concentration buffer");
1282 memset(d3_l.extra,0,i*sizeof(int));
1285 load_from_file(l_file,&d3_l,&my_info);
1288 if(!strcmp(c_file,"")) sprintf(c_file,"%s_gnuplot",l_file);
1289 printf("converting file %s to %s\n",l_file,c_file);
1290 convert_file(c_file,&d3_l);
1295 else d3_lattice_init(&argc,argv,&d3_l);
1304 d3_event_init(&d3_l);
1308 strcpy(a_txt,"args:");
1309 sprintf(s_txt,"steps: %d",my_info.steps);
1310 sprintf(dose_txt,"dose: %.2fe+17 C/cm²",my_info.steps*1.0/(d3_l.max_x*d3_l.max_y*CELL_LENGTH*CELL_LENGTH*1000));
1311 sprintf(r_txt,"pressure range: %d",my_info.range);
1312 sprintf(stress_txt,"stress term: %f",my_info.s);
1313 sprintf(ballistic_txt,"ballistic term: %f",my_info.b);
1314 sprintf(carbon_txt,"carbon term: %f",my_info.c);
1315 sprintf(dr_ac_txt,"a/c diffusion rate: %f",my_info.dr_ac);
1316 sprintf(zdiff_txt,"diffusion in z direction: yes");
1317 sprintf(diff_txt,"diffusion every %d steps",my_info.diff_rate);
1318 strcpy(mode_txt,"view: a/c mode");
1319 sprintf(hpi_txt,"hits per ion: %d",my_info.cpi);
1320 sprintf(csat_txt,"sputter rate (3nm/#c): %d",my_info.s_rate);
1323 arg_v[3]=status_txt;
1333 arg_v[13]=zdiff_txt;
1335 arg_v[15]=ballistic_txt;
1336 arg_v[16]=carbon_txt;
1337 arg_v[17]=stress_txt;
1338 arg_v[18]=dr_ac_txt;
1339 arg_v[19]=dr_cc_txt;
1349 printf("random rejection graphs ...");
1352 /* compute graphs for random number rejection method */
1353 if((c_profile=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
1355 puts("failed allocating memory for carbon profile graph");
1358 if((n_e_loss=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
1360 puts("failed allocating memory for nuclear energy loss graph");
1363 ip_max=get_reject_graph(&my_info,&d3_l,p_file,c_profile);
1364 ne_max=get_reject_graph(&my_info,&d3_l,n_e_file,n_e_loss);
1371 if((!strcmp(l_file,""))||(c_step))
1374 /* this should be obsolete - z is high enough - we check now! */
1375 if(c_profile[d3_l.max_z-1]!=0)
1377 printf("max_z (%d) too small - sputtering not possible\n",d3_l.max_z);
1380 /* calculate ratio of c_simwindow / c_total */
1381 //if(get_c_ratio(&c_ratio,p_file,&my_info,&d3_l)!=1)
1383 // puts("failed calculating ratio");
1387 /* sputtering realy possible ?*/
1388 if(n_e_loss[d3_l.max_z-1]!=0)
1389 printf("warning: max_z (%d) too small - there may be amorphous volumes\n",d3_l.max_z);
1396 printf("%d\n",get_rand_reject(d3_l.max_z,ip_max,c_profile));
1399 printf("%d\n",get_rand_reject(d3_l.max_z,ne_max,n_e_loss));
1402 printf("%d\n",get_rand(d3_l.max_z));
1404 if(i==10000000) return 1;
1410 printf("starting simulation ... now! :)\n");
1413 i=(c_step?c_step:0);
1414 while((i<my_info.steps) && (quit==0) && (escape==0))
1417 if(i%refresh==0) printf("step: %d\n",i);
1419 for(j=0;j<my_info.cpi;j++)
1421 x_c=get_rand(d3_l.max_x);
1422 y_c=get_rand(d3_l.max_y);
1423 // z_c=get_rand_reject(d3_l.max_z,ne_max,n_e_loss);
1424 z_c=get_rand(d3_l.max_z);
1425 nel_z=URAND_MAX*(1.0*n_e_loss[z_c]/ne_max);
1426 process_cell(&d3_l,x_c,y_c,z_c,&my_info,nel_z);
1428 distrib_c(&d3_l,&my_info,i,ip_max,c_profile);
1432 sprintf(xyz_txt,"x: %d y: %d z: %d",x+1,y+1,z+1);
1433 sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
1434 sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
1435 sprintf(steps_txt,"step: %d",i);
1436 sprintf(cc_txt,"total c: %d",my_info.cc);
1437 d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,0,NULL,0,NULL,0);
1440 if(i%resave==0 && strcmp(s_file,"") && resave!=0 && i!=0)
1442 sprintf(s_file_tmp,"%s_%d_of_%d",s_file,i,my_info.steps);
1443 save_to_file(s_file_tmp,&d3_l,&my_info);
1445 printf("saved %s\n",s_file_tmp);
1449 if(i%my_info.s_rate==0) sputter(&d3_l);
1453 if(strcmp(s_file,""))
1455 printf("saved %s\n",s_file);
1456 save_to_file(s_file,&d3_l,&my_info);
1460 /* allocating buffer for pressure values */
1461 if((d3_l.v_ptr=malloc(d3_l.max_x*d3_l.max_y*d3_l.max_z*sizeof(unsigned char)))==NULL)
1463 puts("cannot allocate buffer for pressure values");
1467 calc_pressure(&d3_l,my_info.range);
1468 max_extra=calc_max_extra(&d3_l);
1470 while((quit==0) && (escape==0) && (nowait==0))
1473 if(switchmode==0) mode=0;
1474 if(switchmode==1) mode=1;
1475 if(switchmode==2) mode=2;
1476 if(switchmode==3) mode=3;
1478 sprintf(xyz_txt,"x: %d y: %d z: %d",x+1,y+1,z+1);
1479 sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
1480 sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
1481 sprintf(steps_txt,"step: end");
1482 sprintf(cc_txt,"total c: %d",my_info.cc);
1483 if(switchmode==0) strcpy(mode_txt,"view: a/c mode");
1484 if(switchmode==1) strcpy(mode_txt,"view: c conc mode");
1485 if(switchmode==2) strcpy(mode_txt,"view: a pressure mode");
1486 if(switchmode==3) strcpy(mode_txt,"view: a/c + profiles mode");
1487 d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,max_extra,c_profile,ip_max,n_e_loss,ne_max);
1490 scan_event(&d3_l,&x,&y,&z,&quit,&escape,&switchmode,&bmp,&ac_distr);
1491 if(bmp) write_bmp(&d3_l,bmp,x,y,z,max_extra);
1492 if(ac_distr) write_ac_distr(&d3_l,ac_distr);
1495 d3_lattice_release(&d3_l);