/* exercise3-5 - Write the function itob(n,s,b) that converts the
* integer n into a base b character representation in the string s.
* In particular, itob(n,s,16) formats s as a hexadecimal integer in s.
*
* exercise3-5.c - implements itob() with the modifications proposed in
* exercise3-5. Prompts the user for a number to transform and a base
* to transform it into. Numbers larger than 9 are printed as a letter
* [a-j] with a number of prime marks behind it. Virtually any base can
* be chosen, the only limit is the length of the string. Try a fun
* base, like 60 or 300 ^_^. */
int main()
{
char line[MAXLINE];
int x, base;
printf("enter a number to transform with itoa():\n");
gets(line);
x = atoi(line);
printf("enter a number to transform with itoa():\n");
gets(line);
base = atoi(line);
newitoa(x, line, base);
printf("%s\n", line);
return 0;
}
void wgzmat(char *filename, int atomnum, ATOM atom[], MOLINFO minfo)
{
FILE *fpout;
int i;
/* int index; */
char tmpchar0[10];
char tmpchar1[10];
char tmpchar2[10];
char tmpchar3[10];
if ((fpout = fopen(filename, "w")) == NULL) {
fprintf(stderr, "Cannot open file %s, exit\n", filename);
exit(1);
}
intercoord(atomnum, atom);
fprintf(fpout, "%s\n", "--Link1--");
fprintf(fpout, "%s%s\n", "%chk=", minfo.chkfile);
fprintf(fpout, "%s\n\n", minfo.gkeyword);
fprintf(fpout, "%s\n\n", "remark line goes here");
fprintf(fpout, "%d%4d\n", minfo.icharge, minfo.multiplicity);
element(atomnum, atom);
for (i = 0; i < atomnum; i++) {
newitoa(i + 1, tmpchar0);
if (i == 0) {
fprintf(fpout, "%5s\n", atom[i].element);
continue;
}
if (i == 1) {
strcpy(tmpchar1, "b");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%5s%5d%8s\n", atom[i].element,
atom[i].bondatom + 1, tmpchar1);
continue;
}
if (i == 2) {
strcpy(tmpchar1, "b");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%5s%5d%8s", atom[i].element,
atom[i].bondatom + 1, tmpchar1);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
fprintf(fpout, "%5d%8s\n", atom[i].angleatom + 1, tmpchar2);
continue;
}
strcpy(tmpchar1, "b");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%5s%5d%8s", atom[i].element, atom[i].bondatom + 1,
tmpchar1);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
fprintf(fpout, "%5d%8s", atom[i].angleatom + 1, tmpchar2);
strcpy(tmpchar3, "t");
strcat(tmpchar3, tmpchar0);
fprintf(fpout, "%5d%8s\n", atom[i].twistatom + 1, tmpchar3);
}
fprintf(fpout, "Variables:\n");
fprintf(fpout, "b2= %8.4lf\n", atom[1].bond);
fprintf(fpout, "b3= %8.4lf\n", atom[2].bond);
fprintf(fpout, "a3= %8.4lf\n", atom[2].angle);
for (i = 3; i < atomnum; i++) {
newitoa(i + 1, tmpchar0);
strcpy(tmpchar1, "b");
strcat(tmpchar1, tmpchar0);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
strcpy(tmpchar3, "t");
strcat(tmpchar3, tmpchar0);
fprintf(fpout, "%s= %8.4lf\n", tmpchar1, atom[i].bond);
fprintf(fpout, "%s= %8.4lf\n", tmpchar2, atom[i].angle);
fprintf(fpout, "%s= %8.4lf\n", tmpchar3, atom[i].twist);
}
fprintf(fpout, "\n");
fclose(fpout);
}
void wjzmat(char *filename, int atomnum, ATOM atom[], MOLINFO minfo)
{
FILE *fpout;
int i;
/* int index; */
char tmpchar0[10];
char tmpchar1[10];
char tmpchar2[10];
char tmpchar3[10];
if ((fpout = fopen(filename, "w")) == NULL) {
fprintf(stderr, "Cannot open file %s, exit\n", filename);
exit(1);
}
intercoord(atomnum, atom);
fprintf(fpout, "%s\n", "This Jaguar input file generated by Antechamber");
fprintf(fpout, "%s\n", "&gen");
fprintf(fpout, "%s%d\n", "molchg=", minfo.icharge);
fprintf(fpout, "%s%d\n", "multip=", minfo.multiplicity);
fprintf(fpout, "igeopt=1\n");
fprintf(fpout, "basis=6-31G*\n");
fprintf(fpout, "dft=b3lyp\n");
fprintf(fpout, "%s\n", "&");
fprintf(fpout, "%s\n", "&zmat");
for (i = 0; i < atomnum; i++) {
newitoa(i + 1, tmpchar0);
if (i == 0) {
fprintf(fpout, "%8s\n", atom[i].name);
continue;
}
if (i == 1) {
strcpy(tmpchar1, "r");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%8s%8s%8s\n", atom[i].name,
atom[atom[i].bondatom].name, tmpchar1);
continue;
}
if (i == 2) {
strcpy(tmpchar1, "r");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%8s%8s%8s", atom[i].name,
atom[atom[i].bondatom].name , tmpchar1);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
fprintf(fpout, "%8s%8s\n", atom[atom[i].angleatom].name , tmpchar2);
continue;
}
strcpy(tmpchar1, "r");
strcat(tmpchar1, tmpchar0);
fprintf(fpout, "%8s%8s%8s", atom[i].name, atom[atom[i].bondatom].name ,
tmpchar1);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
fprintf(fpout, "%8s%8s", atom[atom[i].angleatom].name , tmpchar2);
strcpy(tmpchar3, "d");
strcat(tmpchar3, tmpchar0);
fprintf(fpout, "%8s%8s\n", atom[atom[i].twistatom].name, tmpchar3);
}
fprintf(fpout, "&\n&zvar\n");
fprintf(fpout, "r2= %13.8lf\n", atom[1].bond);
fprintf(fpout, "r3= %13.8lf ", atom[2].bond);
fprintf(fpout, "a3= %13.8lf\n", atom[2].angle);
for (i = 3; i < atomnum; i++) {
newitoa(i + 1, tmpchar0);
strcpy(tmpchar1, "r");
strcat(tmpchar1, tmpchar0);
strcpy(tmpchar2, "a");
strcat(tmpchar2, tmpchar0);
strcpy(tmpchar3, "d");
strcat(tmpchar3, tmpchar0);
fprintf(fpout, "%s= %13.8lf ", tmpchar1, atom[i].bond);
fprintf(fpout, "%s= %13.8lf ", tmpchar2, atom[i].angle);
fprintf(fpout, "%s= %13.8lf\n", tmpchar3, atom[i].twist);
}
fprintf(fpout, "&\n\n");
fclose(fpout);
}
