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first commit, Readme.html更新して、git管理することにした。

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This commit is contained in:
Takahiro OHKUBO
2023-05-26 20:13:05 +09:00
commit ce85e3907f
26 changed files with 158505 additions and 0 deletions
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error.c
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#include "dump2analysis.h"
void ArgCheck(PARAM *arg){
if (strcmp(arg->mode, "") == 0){
printf("-m mode is required.\n");
Error();
}
}
int ArgCheckInputOutput(PARAM *arg){
int flag = 0;
if (strcmp(arg->infile, "") == 0){
printf("-i infile is required.\n");
flag = flag + 1;
}
if (strcmp(arg->outfile, "") == 0){
printf("-o outfile is required.\n");
flag = flag + 2;
}
return flag;
}
void Error(){
printf("Usage: dump2analysis hoge options hoge.lammpstrj\n");
printf("Options:\n");
printf(" -h --help show this help message\n");
printf(" -m --mode=str mode gr or msd...\n");
printf("--------------------------------------------------------\n");
printf(" -a --Aid=str Atom \"a\" ids 1,2... must be > 0\n");
printf(" -b --Bid=str Atom \"b\" ids 1,2... must be > 0\n");
printf(" -c --Cid=str Atom \"c\" ids 1,2... must be > 0\n");
printf("--------------------------------------------------------\n");
printf(" -x --Aelem=str Atom \"a\" element\n");
printf(" -y --Belem=str Atom \"b\" element\n");
printf(" -z --Celem=str Atom \"c\" element\n");
printf("--------------------------------------------------------\n");
printf(" -s --Atype=%%d Atom \"a\" type number\n");
printf(" -t --Btype=%%d Atom \"b\" type number\n");
printf(" -u --Ctype=%%d Atom \"c\" type number\n");
printf("--------------------------------------------------------\n");
printf(" -i --in=str Input file name\n");
printf(" -o --out=str Output file name\n");
printf("--------------------------------------------------------\n");
printf("-m --mode=str\n");
printf(" -m gr calculate radial distribution function\n");
printf(" -m msd calculate mean square displacement\n");
printf(" -m angle calculate angle distribution\n");
printf(" -m cube density map analysis (cube file)\n");
printf(" -m cube_radius density map analysis with finite radius (cube file)\n");
printf(" -m cube_jump jump map analysis (cube file)\n");
printf(" -m vcorr velocity correlation function\n");
printf(" -m rcorr rotational correlation function\n");
printf(" -m vanHove caclulate van Hove function\n");
exit(1);
}
int CheckArgAtomSelect(PARAM *p){
int n=0;
/* Aid, Aelem, Atypeを2つ以上指定している */
if ((p->Aid[0] != 0 && strcmp(p->Aelem, "") != 0 && p->Atype != -1) ||
(p->Aid[0] != 0 && strcmp(p->Aelem, "") == 0 && p->Atype != -1) ||
(p->Aid[0] != 0 && strcmp(p->Aelem, "") != 0 && p->Atype == -1) ||
(p->Aid[0] == 0 && strcmp(p->Aelem, "") != 0 && p->Atype != -1))
return -1;
/* Bid, Belem, Btypeを2つ以上指定している */
if ((p->Bid[0] != 0 && strcmp(p->Belem, "") != 0 && p->Btype != -1) ||
(p->Bid[0] != 0 && strcmp(p->Belem, "") == 0 && p->Btype != -1) ||
(p->Bid[0] != 0 && strcmp(p->Belem, "") != 0 && p->Btype == -1) ||
(p->Bid[0] == 0 && strcmp(p->Belem, "") != 0 && p->Btype != -1))
return -1;
/* Cid, Celem, Ctypeを2つ以上指定している */
if ((p->Cid[0] != 0 && strcmp(p->Celem, "") != 0 && p->Ctype != -1) ||
(p->Cid[0] != 0 && strcmp(p->Celem, "") == 0 && p->Ctype != -1) ||
(p->Cid[0] != 0 && strcmp(p->Celem, "") != 0 && p->Ctype == -1) ||
(p->Cid[0] == 0 && strcmp(p->Celem, "") != 0 && p->Ctype != -1))
return -1;
/* Aが指定されている */
if (p->Aid[0] != 0 || strcmp(p->Aelem, "") != 0 || p->Atype != -1)
n = n + 1;
/* Bが指定されている */
if (p->Bid[0] != 0 || strcmp(p->Belem, "") != 0 || p->Btype != -1)
n = n + 2;
/* Cが指定されている */
if (p->Cid[0] != 0 || strcmp(p->Celem, "") != 0 || p->Ctype != -1)
n = n + 4;
return n;
}