注意:対応するMopacの バージョン Mopac２０００lite.exe (unix)
動作環境:
Windows
コンパイラー:
VisualC++6
/* * Function@ create file.xyz (CARTESIAN COORDINATES), file-vec-vibnum.xyz(vibration vector), file-anm-vibnum.xyz, * file-dip.xmgr(T-DIPOLE intensity ), file-inf.xmgr(infrared ray intensity ) * file-vib-intensity.xmgr(vibration intensity) * * Author@ zhou 2002/11 ?simple is the best * Copyright@ riron * Comman prompt input filename(don't write ".out") , total carbon atoms number, vib number(option) * Compiler@ !!!visualC6(windows)!!!// but not on flex */ #include<stdio.h> #include<stdlib.h> #include<math.h> #include<malloc.h> #include<string.h> #include<direct.h> #define PI 3.141592654 #define SIZE 1024 typedef struct tag_XYZ { char atom[8]; double x; double y; double z; }XYZ, *PXYZ; void debug(int CN, int VN, PXYZ *vec, PXYZ xyz); void printvector(char *filename,int CN, int VN, double amp, int vibrationnum, PXYZ *vec, PXYZ xyz); void printanimation(char *filename,int CN, int VN, double amp, int vibrationnum, PXYZ *vec, PXYZ xyz); void main(int argc,char *argv[]) { int CN; //total carbon atoms number int VN; //total vibration number double amp; //amplitude ratio int vibrationnum; //out put vibration number int i,j,k,l,skip,block,surplus; int dummyint,dummyint1, dummyint2, dummyint3; PXYZ *vec; PXYZ xyz; //nanotube cartesian cordination FILE *fp1; FILE *fp2; char filename[64]; char filesrc[64]; char filexyz[64]; char tempstr[256]; char dummystr[256]; i=j=k=l=CN=0; ///////////get parameter form COMAND///////// printf("Input filename(don't write '.out')\n"); scanf("%s",filename); printf("Input total carbon atoms number\n"); scanf("%d",&CN); printf("Input amplitude ratio (double) \n"); scanf("%lf",&); VN=CN*3-6; surplus = VN%8; block = VN/8; printf("Input vibration number (1-%d) ",VN); scanf("%d",&vibrationnum); /////////// memory Allocation ///////// if((xyz=(PXYZ)malloc(CN*sizeof(XYZ)))==NULL) { free(xyz); printf(" not enough memory.\n"); exit(0); } if((vec=(PXYZ*)malloc(VN*sizeof(PXYZ)))==NULL) { free(vec); printf(" not enough memory.\n"); exit(0); } for(i=0; i<VN; i++) { if((vec[i]=(PXYZ)malloc(CN*sizeof(XYZ)))==NULL) { while((--i)>=0) { free(vec[i]); } printf("at i= %d not enough memory.\n", i); exit(0); } } //open file.out strcpy(filesrc, filename); strcat(filesrc, ".out"); if((fp1=fopen(filesrc,"r"))==NULL) { printf("Can't open %s\n",filesrc); exit(0); } if((fp2=fopen("temp","w"))==NULL) { printf("Can't open %s\n","temp"); exit(0); } //////////////////////////get X Y Z from file.out///////////////////////// // CARTESIAN COORDINATES // // NO. ATOM X Y Z // // 1 C 3.1845 1.4234 0.0000 // 2 C -0.3697 3.4685 0.0000 //////////////////////////////////////////////////////////////////////////// while(fscanf(fp1,"%s",tempstr)!=EOF) { if(strcmp(tempstr,"CARTESIAN") == 0) { break; //printf("%s", tempstr); } } //4 lines ++ for(i = 0; i < 4; i++) { fgets(dummystr, 256, fp1); //printf("dummystr : %s\n", dummystr); } for(i = 0; i < CN; i++) { fscanf(fp1,"%d%s%lf%lf%lf",&dummyint, xyz[i].atom, &xyz[i].x, &xyz[i].y,&xyz[i].z); //printf("%3d%2s%10.4lf%10.4lf%10.4lf\n",dummyint, xyz[i].atom, xyz[i].x, xyz[i].y,xyz[i].z); } ///////////get VIB X Y Z VECTOR from file.out///////////////////////////// // Root No. 1 2 3 4 5 6 7 8 // // 1E2' 1E2' 1E1' 1E1' 1A" 1E1" 1E1" 2E2' // // 121.7 121.7 196.6 196.6 201.4 221.2 221.2 225.5 // // 1 -0.0029 0.0143 -0.0041 -0.0022 0.0040 0.0067 0.0021 -0.0161 // 2 -0.0092 0.0027 -0.0007 0.0056 -0.0090 0.0024 -0.0055 -0.0051 //////////////////////////////////////////////////////////////////////////// while(fscanf(fp1,"%s",tempstr)!=EOF) { if(strcmp(tempstr,"Root") == 0) { break; //printf("%s", tempstr); } } //6 lines ++ //for(j = 0; j < block; j++) for(j = 0; j < block; j++) { //fprintf(fp2,"((((((((( block num is %d)))))))))))\n", j); if(j == 0) skip = 6; else skip = 8; for(i = 0; i < skip; i++) { fgets(dummystr, 256, fp1); //printf("dummystr : %s\n", dummystr); } for(i = 0; i < CN; i++) { fscanf(fp1,"%d%lf%lf%lf%lf%lf%lf%lf%lf" , &dummyint1, &vec[8*j+0][i].x, &vec[8*j+1][i].x, &vec[8*j+2][i].x , &vec[8*j+3][i].x, &vec[8*j+4][i].x, &vec[8*j+5][i].x, &vec[8*j+6][i].x, &vec[8*j+7][i].x); fscanf(fp1,"%d%lf%lf%lf%lf%lf%lf%lf%lf" , &dummyint2, &vec[8*j+0][i].y, &vec[8*j+1][i].y, &vec[8*j+2][i].y , &vec[8*j+3][i].y, &vec[8*j+4][i].y, &vec[8*j+5][i].y, &vec[8*j+6][i].y, &vec[8*j+7][i].y); fscanf(fp1,"%d%lf%lf%lf%lf%lf%lf%lf%lf" , &dummyint3, &vec[8*j+0][i].z, &vec[8*j+1][i].z, &vec[8*j+2][i].z , &vec[8*j+3][i].z, &vec[8*j+4][i].z, &vec[8*j+5][i].z, &vec[8*j+6][i].z, &vec[8*j+7][i].z); /////write to temp///// /* fprintf(fp2,"%3d%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf \n" , dummyint1, vec[8*j+0][i].x, vec[8*j+1][i].x, vec[8*j+2][i].x , vec[8*j+3][i].x, vec[8*j+4][i].x, vec[8*j+5][i].x, vec[8*j+6][i].x, vec[8*j+7][i].x); fprintf(fp2,"%3d%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf \n" , dummyint2, vec[8*j+0][i].y, vec[8*j+1][i].y, vec[8*j+2][i].y , vec[8*j+3][i].y, vec[8*j+4][i].y, vec[8*j+5][i].y, vec[8*j+6][i].y, vec[8*j+7][i].y); fprintf(fp2,"%3d%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf%10.4lf \n" , dummyint3, vec[8*j+0][i].z, vec[8*j+1][i].z, vec[8*j+2][i].z , vec[8*j+3][i].z, vec[8*j+4][i].z, vec[8*j+5][i].z, vec[8*j+6][i].z, vec[8*j+7][i].z); */ } } ///////////get last block of VIB X Y Z VECTOR from file.out//// // Root No. 321 322 323 324 // // 31E1" 31E1" 33E1' 33E1' // // 1809.4 1809.4 1812.6 1812.6 // // 1 -0.0030 -0.0001 0.0015 -0.0020 // 2 0.0067 -0.0017 -0.0054 0.0036 //////////////////////////////////////////////////////////////// if(surplus > 0) { //skip lines if(block == 0) skip = 6; else skip = 8; for(i = 0; i < skip; i++) { fgets(dummystr, 256, fp1); //printf("dummystr : %s\n", dummystr); } for(i = 0; i < CN; i++) { fscanf(fp1,"%d" , &dummyint1); for(j = 0; j < surplus; j++) { fscanf(fp1,"%lf", &vec[8*block+j][i].x); } fscanf(fp1,"%d" , &dummyint1); for(j = 0; j < surplus; j++) { fscanf(fp1,"%lf", &vec[8*block+j][i].y); } fscanf(fp1,"%d" , &dummyint1); for(j = 0; j < surplus; j++) { fscanf(fp1,"%lf", &vec[8*block+j][i].z); } } } fclose(fp1); fclose(fp2); //debug(CN, VN, vec, xyz); printanimation(filename,CN, VN, amp, vibrationnum, vec, xyz); printvector(filename,CN, VN, amp, vibrationnum, vec, xyz); free(xyz); for(i=0; i<VN; i++) { free(vec[i]); } free(vec); } void printvector(char *filename,int CN, int VN, double amp, int vibrationnum, PXYZ *vec, PXYZ xyz) { int i, j, k; FILE *fp; char filestr[128]; char tempstr[64]; char *dirstr = "vector"; char *dirstr1 = "vector\\"; char c = '\n'; //output if(mkdir(dirstr) == 0) { printf("directory %s has been created", dirstr); } for(i = 0; i < VN; i++) { //open file strcpy(filestr, dirstr1); strcat(filestr, filename); sprintf(tempstr, "-vec-%d.xyz", i+1); strcat(filestr, tempstr); if((fp=fopen(filestr,"w"))==NULL) { printf("Can't open %s\n",filestr); fcloseall(); exit(0); } fprintf(fp," %d\n\n",CN); for(j=0;j<CN;j++) { fprintf(fp,"%s %9.6f", xyz[j].atom, xyz[j].x ); fprintf(fp," %9.6f" , xyz[j].y ); fprintf(fp," %9.6f", xyz[j].z ); fprintf(fp," %9.6f", vec[i][j].x * amp * 10); fprintf(fp," %9.6f" , vec[i][j].y * amp * 10); fprintf(fp," %9.6f\n", vec[i][j].z * amp * 10); } fclose(fp); } system("dir vector\\ "); } void printanimation(char *filename,int CN, int VN, double amp, int vibrationnum, PXYZ *vec, PXYZ xyz) { int i, j, k; FILE *fp; char filestr[128]; char tempstr[64]; char *dirstr = "animation"; char *dirstr1 = "animation\\"; char c = '\n'; //output if(mkdir(dirstr) == 0) { printf("directory %s has been created", dirstr); } for(i = 0; i < VN; i++) { //open file strcpy(filestr, dirstr1); strcat(filestr, filename); sprintf(tempstr, "-anm-%d.xyz", i+1); strcat(filestr, tempstr); if((fp=fopen(filestr,"w"))==NULL) { printf("Can't open %s\n",filestr); fcloseall(); exit(0); } for(k=0;k<12;k++) { fprintf(fp," %d\n\n",CN); for(j=0;j<CN;j++) { fprintf(fp,"%s %9.6f", xyz[j].atom, xyz[j].x + vec[i][j].x *amp*sin((double)(PI/6*k))); fprintf(fp," %9.6f" , xyz[j].y + vec[i][j].y *amp*sin((double)(PI/6*k))); fprintf(fp," %9.6f\n", xyz[j].z + vec[i][j].z *amp*sin((double)(PI/6*k))); } } fclose(fp); } system("dir animation\\ "); } void debug(int CN, int VN, PXYZ *vec, PXYZ xyz) { int i, j; FILE *fp; char *filestr = "debugtest"; char c = '\n'; if((fp=fopen(filestr,"w"))==NULL) { printf("Can't open %s\n",filestr); exit(0); } for(i = 0; i < VN; i++) { fprintf(fp, "------------- wave num %d -------------\n", i); for(j = 0; j < CN; j++) { fprintf(fp, "%8.4f ", vec[i][j].x); fprintf(fp, "%8.4f ", vec[i][j].y); fprintf(fp, "%8.4f \n", vec[i][j].z); } } fclose(fp); }