crdsnaps.c

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// Function written by B. Lachele Foley, 2007
#include <mylib.h>
#include <AMBER/amber_coords.h>
/*********************** crdsnaps(const char cstop, const char cscrd) *******************/
int crdsnaps(const char *cstop,const char *cscrd,int csdot){
int csa=0,csnat=0,csnsnp=0,csstat=0,cssig=0;
char cstst[501];
double csEa=0,csEb=0,csEc=0;
FILE *CST,*CSC;

// Probe top file for number of atoms
CST=myfopen(cstop,"r");
csstat=fscanf(CST,"%s",cstst);
if(csstat!=1) mywhine("Error reading topology file");
//printf("cstst is >>>%s<<<\n",cstst);
while(csstat==1){
        //printf("\t in loop cstst is >>>%s<<<\n",cstst);
        if(strcmp(cstst,"POINTERS")==0){
                csstat=fscanf(CST,"%s",cstst);
//printf("cstst is >>>%s<<<\n",cstst);
                if(csstat!=1) mywhine("Error reading topology file"); 
                csstat=fscanf(CST,"%d",&csnat);
//printf("csnat is >>>%d<<<\n",csnat);
                if(csstat!=1) mywhine("Error reading number of atoms in topology file."); 
                //break;
                }
        if(strcmp(cstst,"BOX_DIMENSIONS")==0) csnat++;
        //if(csnat!=0) break; 
        csstat=fscanf(CST,"%s",cstst);
        }
if(csnat==0) mywhine("Got zero for number of atoms.");
//printf("crdsnaps after CST loop\n");
fclose(CST);
//printf("crdsnaps after close CST\n");
// Probe crd file for total number of snapshots 
//printf("crdsnaps opening CSC\n");
CSC=myfopen(cscrd,"r");
//printf("crdsnaps fgets CSC\n");
fgets(cstst,201,CSC);
//printf("cstst is >>>%s<<<\n",cstst);
if(cstst==NULL) mywhine("Error reading coordinate file."); 
//if(strlen(cstst)==0) mywhine("Error reading coordinate file."); 
//printf("cstst about to fscanf \n");
csstat=fscanf(CSC,"%lf %lf %lf",&csEa,&csEb,&csEc);;
//printf("cstst after fscanf  csstat is >>>%d<<<\n",csstat);
// START HERE -- fix this for loop structure
printf(" ");
while(csstat==3){
        csa=1;
        while(csa<csnat){
                csstat=fscanf(CSC,"%lf %lf %lf",&csEa,&csEb,&csEc);
//printf("csa is %d; csnat is %d, csstat is %d\n",csa,csnat,csstat);
                if(csstat!=3) break;
                csa++;
                //switch(cssig){        
                        //case 0:       printf("\b-");
                                //cssig=1;
                                //break;
                        //case 1:       printf("\b\\");
                                //cssig=2;
                                //break;
                        //case 2:       printf("\b|");
                                //cssig=3;
                                //break;
                        //case 3:       printf("\b/");
                                //cssig=0;
                                //break;
                        //default: mywhine("something wrong in cssig in crdsnaps.c");
                        //}
                } 
        if(csa==csnat){csnsnp++;}
        else if (csa!=1){mywhine("Mismatch between NATOMs in top and crd files.\n\
\tPerhaps there is a mismatch between BOX info in crd and top."); }
//printf("csa is %d; csnat is %d; csnsnp is %d\n",csa,csnat,csnsnp);
        csstat=fscanf(CSC,"%lf %lf %lf",&csEa,&csEb,&csEc);
        if((csnsnp%csdot)==0){printf("%d  ",csnsnp);}
        switch(cssig){  
                case 0: printf("\b-");
                        cssig=1;
                        break;
                case 1: printf("\b\\");
                        cssig=2;
                        break;
                case 2: printf("\b|");
                        cssig=3;
                        break;
                case 3: printf("\b/");
                        cssig=0;
                        break;
                default: mywhine("something wrong in cssig in crdsnaps.c");
                }
//printf("csstat is %d\n",csstat);
        }
printf("\n");
return csnsnp;
}