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243 lines (221 loc) · 5.52 KB
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#include "head.h"
// read the input file
int readinput(FILE *fp, struct MOLE *M1, struct MOLE *M2, struct MOLE *Ms, struct PARS *pars, int *nodes, int *snaps, int *mode, int *nsolvent, int *nsolute)
{
int i,j,num1,num2;
char temp[FLN];
char *pp,*tok;
// initialize
M1->idi = M1->idf = M1->n = 0;
M2->idi = M2->idf = M2->n = 0;
Ms->idi = Ms->idf = Ms->n = 0;
for(i=0;i<MAXNATOM;i++)
for(j=0;j<4;j++)
M1->ATOMS[i][j]=M2->ATOMS[i][j]=Ms->ATOMS[i][j]='Z';
for(i=0;i<3;i++)
for(j=0;j<3;j++)
pars->lifetime[i][j]=pars->persist[i][j]=pars->tolerance[i][j]=0;
printf("\nThe input file is:\n");
// read the input file
rewind(fp);
while(fgets(temp,sizeof(temp),fp)!=NULL)
{
if((pp=strstr(temp,"[END]"))!=NULL)
break;
if((pp=strstr(temp,"[NUMBER OF NODES]"))!=NULL)
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
*nodes=atoi(tok);
}
if((pp=strstr(temp,"[NUMBER OF SNAPS]"))!=NULL)
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
*snaps=atoi(tok);
}
if((pp=strstr(temp,"[MODE]"))!=NULL)
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
*mode=atoi(tok);
}
if((pp=strstr(temp,"[NUMBER OF SOLVENT]"))!=NULL)
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
*nsolvent=atoi(tok);
num1=*nsolvent * 2;
}
if((pp=strstr(temp,"[NUMBER OF SOLUTE]"))!=NULL)
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
*nsolute=atoi(tok);
num2=*nsolute * 2;
}
if((pp=strstr(temp,"[IDS OF SOLVENT1]"))!=NULL && num1>0) //read the ids for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
M1->idi=atoi(tok);
tok=strtok(NULL," \n");
M1->idf=atoi(tok);
num1=num1-1;
}
if((pp=strstr(temp,"[ATOMS OF SOLVENT1]"))!=NULL && num1>0) //read the atoms for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
M1->n=atoi(tok);
for(i=1;i<=M1->n;i++) // remember atoms from 1 to MAXNATOM
{
tok=strtok(NULL," \n");
strcpy(M1->ATOMS[i],tok);
}
num1=num1-1;
}
if((pp=strstr(temp,"[IDS OF SOLVENT2]"))!=NULL && num1>0) //read the ids for solvent2
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
M2->idi=atoi(tok);
tok=strtok(NULL," \n");
M2->idf=atoi(tok);
num1=num1-1;
}
if((pp=strstr(temp,"[ATOMS OF SOLVENT2]"))!=NULL && num1>0) //read the atoms for solvent2
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
M2->n=atoi(tok);
for(i=1;i<=M2->n;i++)
{
tok=strtok(NULL," \n");
strcpy(M2->ATOMS[i],tok);
}
num1=num1-1;
}
if((pp=strstr(temp,"[IDS OF SOLUTE]"))!=NULL && num2>0) //read the ids for solute
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
Ms->idi=atoi(tok);
tok=strtok(NULL," \n");
Ms->idf=atoi(tok);
num2=num2-1;
}
if((pp=strstr(temp,"[ATOMS OF SOLUTE]"))!=NULL && num2>0) //read the atoms for solute
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
Ms->n=atoi(tok);
for(i=1;i<=M2->n;i++)
{
tok=strtok(NULL," \n");
strcpy(Ms->ATOMS[i],tok);
}
num2=num2-1;
}
if((pp=strstr(temp,"[LIFETIME OF SOLVENT1 SOLVENT1]"))!=NULL) //read parameters for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
pars->lifetime[1][1]=atoi(tok);
if(pars->lifetime[1][1]==1)
{
tok=strtok(NULL," \n");
pars->persist[1][1]=atoi(tok);
tok=strtok(NULL," \n");
pars->tolerance[1][1]=atoi(tok);
}
}
if((pp=strstr(temp,"[LIFETIME OF SOLVENT2 SOLVENT2]"))!=NULL) //read parameters for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
pars->lifetime[2][2]=atoi(tok);
if(pars->lifetime[2][2]==1)
{
tok=strtok(NULL," \n");
pars->persist[2][2]=atoi(tok);
tok=strtok(NULL," \n");
pars->tolerance[2][2]=atoi(tok);
}
}
if((pp=strstr(temp,"[LIFETIME OF SOLVENT1 SOLVENT2]"))!=NULL) //read parameters for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
pars->lifetime[1][2]=atoi(tok);
if(pars->lifetime[1][2]==1)
{
tok=strtok(NULL," \n");
pars->persist[1][2]=atoi(tok);
tok=strtok(NULL," \n");
pars->tolerance[1][2]=atoi(tok);
}
}
if((pp=strstr(temp,"[LIFETIME OF SOLVENT2 SOLVENT1]"))!=NULL) //read parameters for solvent1
{
printf("%s",pp);
tok=strtok(pp," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
tok=strtok(NULL," \n");
pars->lifetime[2][1]=atoi(tok);
if(pars->lifetime[2][1]==1)
{
tok=strtok(NULL," \n");
pars->persist[2][1]=atoi(tok);
tok=strtok(NULL," \n");
pars->tolerance[2][1]=atoi(tok);
}
}
}
return(0);
}