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mmeineke |
1052 |
#define _FILE_OFFSET_BITS 64 |
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#include <stdio.h> |
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#include <stdlib.h> |
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#include <sys/types.h> |
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#include <sys/stat.h> |
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#include <string.h> |
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#include "params.h" |
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#include "tcProps.h" |
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#include "readWrite.h" |
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mmeineke |
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#define BUFFER_SIZE 2000 |
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mmeineke |
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int isScanned; |
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mmeineke |
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int fileOpen; |
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int nFrames; |
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double *frameTimes; |
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mmeineke |
1052 |
FILE* inFile; |
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struct linkedPos{ |
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fpos_t *myPos; |
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double timeStamp; |
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double Hmat[3][3]; |
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struct linkedPos* next; |
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}; |
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struct staticPos{ |
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fpos_t *myPos; |
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double Hmat[3][3]; |
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}; |
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struct staticPos* posArray; |
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mmeineke |
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void parseDumpLine( char readBuffer[BUFFER_SIZE], int index, |
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struct atomCoord* atoms ); |
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mmeineke |
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|
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mmeineke |
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void openFile( char* inName ){ |
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inFile = fopen(inName); |
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if(inFile ==NULL){ |
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fprintf(stderr, |
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"Error opening file \"%s\"\n", |
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inName); |
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exit(0); |
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} |
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fileOpen = 1; |
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} |
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mmeineke |
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void closeFile( void ){ |
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fclose( inFile ); |
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mmeineke |
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fileOpen = 0; |
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} |
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int setFrames( void ){ |
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|
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int i,j,k; |
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struct linkedPos* headPos; |
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struct linkedPos* currPos; |
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fpos_t *currPT; |
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mmeineke |
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char readBuffer[BUFFER_SIZE]; |
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char trash[BUFFER_SIZE]; |
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char* foo; |
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int lineNum = 0; |
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mmeineke |
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if( !fileOpen ){ |
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mmeineke |
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fprintf(stderr, |
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"Attempt to scan the file without first opening the file.\n" ); |
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mmeineke |
1052 |
exit(0); |
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} |
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|
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nFrames = 0; |
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headPos = (struct linkedPos*)malloc(sizeof(struct linkedPos)); |
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currPos = headPos; |
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while( !feof( inFile ) ){ |
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currPT = (fpos_t *)malloc(sizeof(fpos_t)); |
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fgetpos(inFile, currPT); |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
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lineNum++; |
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if( feof( inFile ) ){ |
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fprintf( stderr, |
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"File \"%s\" ended unexpectedly at line %d\n", |
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inName, |
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lineNum ); |
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exit(0); |
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} |
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currPos->next = (struct linkedPos*)malloc(sizeof(struct linkedPos)); |
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currPos = currPos->next; |
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currPos->myPos = currPT; |
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nFrames++; |
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i = atoi(readBuffer); |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
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lineNum++; |
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if( feof( inFile ) ){ |
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fprintf( stderr, |
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"File \"%s\" ended unexpectedly at line %d\n", |
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inName, |
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lineNum ); |
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exit(0); |
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} |
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mmeineke |
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|
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// parse the comment line |
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foo = strtok(readBuffer, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading time from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->timeStamp = atof( foo ); |
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// get the Hx vector |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hx[0] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[0][0] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hx[1] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[1][0] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hx[2] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[2][0] = atof( foo ); |
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// get the Hy vector |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hy[0] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[0][1] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hy[1] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[1][1] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hy[2] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[2][1] = atof( foo ); |
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// get the Hz vector |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hz[0] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[0][2] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hz[1] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[1][2] = atof( foo ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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fprintf(stderr, |
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"error in reading Hz[2] from %s at line %d\n", |
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inName, lineNum ); |
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exit(0); |
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} |
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currPos->Hmat[2][2] = atof( foo ); |
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// skip the atoms |
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for(j=0; j<i; j++){ |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
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lineNum++; |
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if( feof( inFile ) ){ |
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fprintf( stderr, |
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"File \"%s\" ended unexpectedly at line %d," |
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" with atom %d\n", |
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inName, |
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lineNum, |
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j ); |
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exit(0); |
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} |
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} |
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mmeineke |
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} |
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mmeineke |
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// allocate the static position array |
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posArray = (struct staticPos*)calloc(nFrames, sizeof(struct staticPos)); |
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frameTimes = (double *)calloc(nFrames, sizeof(double) ); |
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i=0; |
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currPos = headPos->next; |
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while( currPos != NULL ){ |
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if(i>=nFrames){ |
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fprintf( stderr, |
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"The number of frame pointers exceeded the number of frames.\n" |
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" OOPS!\n" ); |
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exit(0); |
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} |
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frameTimes[i] = currPos->timeStamp; |
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posArray[i].myPos = currPos->myPos; |
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for(j=0;j<3;j++){ |
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for(k=0;k<3;k++){ |
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posArray[i].Hmat[j][k] = currPos->Hmat[j][k]; |
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} |
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} |
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i++; |
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currPos = currPos->next; |
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} |
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// clean up the linked list |
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currPos = headPos; |
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while( currPos != NULL ){ |
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headPos = currPos; |
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currPos = headPos->next; |
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free(headPos); |
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} |
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mmeineke |
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isScanned = 1; |
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} |
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mmeineke |
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void readFrame(int theFrame, struct atomCoord* atoms, double Hmat[3][3] ){ |
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// list of 'a priori' constants |
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const int nLipAtoms = NL_ATOMS; |
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const int nBonds = NBONDS; |
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const int nLipids = NLIPIDS; |
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const int nSSD = NSSD; |
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const int nAtoms = nLipAtoms * nLipids + nSSD; |
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fpos_t *framePos; |
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char readBuffer[BUFFER_SIZE]; |
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288 |
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int i, j, k; |
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290 |
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// quick checks |
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293 |
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if (theFrame >= nFrames){ |
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fprintf(stderr, |
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"frame %d, is out of range\n", |
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theFrame ); |
298 |
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exit(0); |
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} |
300 |
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301 |
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if( !fileOpen ){ |
302 |
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303 |
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fprintf( stderr, |
304 |
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"File is closed, cannot read frame %d.\n" |
305 |
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theFrame ); |
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exit(0); |
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} |
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// access the frame |
310 |
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framePos = posArray[theFrame].myPos; |
312 |
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fsetPos( inFile, framePos ); |
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314 |
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for(j=0;j<3;j++){ |
315 |
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for(k=0;k<3;k++){ |
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Hmat[j][k] = posArray[theFrame].Hmat[j][k]; |
317 |
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} |
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} |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
321 |
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if( feof( inFile ) ){ |
322 |
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fprintf( stderr, |
323 |
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"File \"%s\" ended unexpectedly in Frame %d\n", |
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inName, |
325 |
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theFrame ); |
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exit(0); |
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} |
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329 |
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i = atoi( readBuffer ); |
330 |
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if( i != nAtoms ){ |
331 |
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fprintf( stderr, |
332 |
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"Error in frame %d: frame atoms, %d, does not params atoms, %d\n", |
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theFrame, |
334 |
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i, |
335 |
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nAtoms ); |
336 |
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exit(0); |
337 |
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} |
338 |
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339 |
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// read and toss the comment line |
340 |
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341 |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
342 |
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if( feof( inFile ) ){ |
343 |
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fprintf( stderr, |
344 |
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"File \"%s\" ended unexpectedly in Frame %d\n", |
345 |
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inName, |
346 |
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theFrame ); |
347 |
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exit(0); |
348 |
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} |
349 |
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350 |
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// read the atoms |
351 |
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352 |
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for( i=0; i < nAtoms; i++){ |
353 |
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354 |
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fgets( readBuffer, sizeof( readBuffer ), inFile ); |
355 |
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if( feof( inFile ) ){ |
356 |
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fprintf( stderr, |
357 |
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"File \"%s\" ended unexpectedly in Frame %d at atom %d\n", |
358 |
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inName, |
359 |
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theFrame, |
360 |
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i ); |
361 |
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exit(0); |
362 |
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} |
363 |
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364 |
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365 |
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parseDumpLine( readBuffer, i, atoms ); |
366 |
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} |
367 |
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} |
368 |
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369 |
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void parseDumpLine( char readLine[BUFFER_SIZE], int index, |
370 |
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struct atomCoord* atoms ){ |
371 |
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char* foo; |
372 |
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double q[4]; |
373 |
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374 |
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// set the string tokenizer |
375 |
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376 |
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foo = strtok(readLine, " ,;\t"); |
377 |
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378 |
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// check the atom ID |
379 |
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380 |
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switch( atoms[index].type ){ |
381 |
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382 |
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case HEAD: |
383 |
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if( strcmp(foo, "HEAD") ){ |
384 |
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fprintf( stderr, |
385 |
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"Atom %s does not match master array type \"HEAD\".\n" |
386 |
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foo ); |
387 |
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exit(0); |
388 |
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} |
389 |
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break; |
390 |
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391 |
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case CH: |
392 |
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if( strcmp(foo, "CH") ){ |
393 |
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fprintf( stderr, |
394 |
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"Atom %s does not match master array type \"CH\".\n" |
395 |
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foo ); |
396 |
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exit(0); |
397 |
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} |
398 |
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break; |
399 |
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400 |
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case CH2: |
401 |
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if( strcmp(foo, "CH2") ){ |
402 |
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fprintf( stderr, |
403 |
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"Atom %s does not match master array type \"CH2\".\n" |
404 |
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foo ); |
405 |
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exit(0); |
406 |
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} |
407 |
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break; |
408 |
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409 |
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case CH3: |
410 |
|
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if( strcmp(foo, "CH3") ){ |
411 |
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fprintf( stderr, |
412 |
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|
"Atom %s does not match master array type \"CH3\".\n" |
413 |
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foo ); |
414 |
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exit(0); |
415 |
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} |
416 |
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break; |
417 |
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418 |
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case SSD: |
419 |
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if( strcmp(foo, "SSD") ){ |
420 |
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fprintf( stderr, |
421 |
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"Atom %s does not match master array type \"SSD\".\n" |
422 |
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foo ); |
423 |
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exit(0); |
424 |
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} |
425 |
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break; |
426 |
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|
|
427 |
|
|
default: |
428 |
|
|
fprintf(stderr, |
429 |
|
|
"Atom %d is an unrecognized enumeration\n", |
430 |
|
|
index ); |
431 |
|
|
exit(0); |
432 |
|
|
} |
433 |
|
|
|
434 |
|
|
// get the positions |
435 |
|
|
|
436 |
|
|
foo = strtok(NULL, " ,;\t"); |
437 |
|
|
if(foo == NULL){ |
438 |
|
|
fprintf( stderr, |
439 |
|
|
"error in reading postition x from %s\n" |
440 |
|
|
"natoms = %d, index = %d\n", |
441 |
|
|
inName, nAtoms, index ); |
442 |
|
|
exit(0); |
443 |
|
|
} |
444 |
|
|
atoms[i].pos[0] = atof( foo ); |
445 |
|
|
|
446 |
|
|
foo = strtok(NULL, " ,;\t"); |
447 |
|
|
if(foo == NULL){ |
448 |
|
|
fprintf( stderr, |
449 |
|
|
"error in reading postition y from %s\n" |
450 |
|
|
"natoms = %d, index = %d\n", |
451 |
|
|
inName, nAtoms, index ); |
452 |
|
|
exit(0); |
453 |
|
|
} |
454 |
|
|
atoms[i].pos[1] = atof( foo ); |
455 |
|
|
|
456 |
|
|
foo = strtok(NULL, " ,;\t"); |
457 |
|
|
if(foo == NULL){ |
458 |
|
|
fprintf( stderr, |
459 |
|
|
"error in reading postition z from %s\n" |
460 |
|
|
"natoms = %d, index = %d\n", |
461 |
|
|
inName, nAtoms, index ); |
462 |
|
|
exit(0); |
463 |
|
|
} |
464 |
|
|
atoms[i].pos[2] = atof( foo ); |
465 |
|
|
|
466 |
|
|
|
467 |
|
|
// get the velocities |
468 |
|
|
|
469 |
|
|
foo = strtok(NULL, " ,;\t"); |
470 |
|
|
if(foo == NULL){ |
471 |
|
|
fprintf( stderr, |
472 |
|
|
"error in reading velocity x from %s\n" |
473 |
|
|
"natoms = %d, index = %d\n", |
474 |
|
|
inName, nAtoms, index ); |
475 |
|
|
exit(0); |
476 |
|
|
} |
477 |
|
|
atoms[i].vel[0] = atof( foo ); |
478 |
|
|
|
479 |
|
|
foo = strtok(NULL, " ,;\t"); |
480 |
|
|
if(foo == NULL){ |
481 |
|
|
fprintf( stderr, |
482 |
|
|
"error in reading velocity y from %s\n" |
483 |
|
|
"natoms = %d, index = %d\n", |
484 |
|
|
inName, nAtoms, index ); |
485 |
|
|
exit(0); |
486 |
|
|
} |
487 |
|
|
atoms[i].vel[1] = atof( foo ); |
488 |
|
|
|
489 |
|
|
foo = strtok(NULL, " ,;\t"); |
490 |
|
|
if(foo == NULL){ |
491 |
|
|
fprintf( stderr, |
492 |
|
|
"error in reading velocity z from %s\n" |
493 |
|
|
"natoms = %d, index = %d\n", |
494 |
|
|
inName, nAtoms, index ); |
495 |
|
|
exit(0); |
496 |
|
|
} |
497 |
|
|
atoms[i].vel[2] = atof( foo ); |
498 |
|
|
|
499 |
|
|
|
500 |
|
|
// get the quaternions |
501 |
|
|
|
502 |
|
|
if( (atoms[i].type == HEAD) || (atoms[i].type == SSD) ){ |
503 |
|
|
|
504 |
|
|
foo = strtok(NULL, " ,;\t"); |
505 |
|
|
if(foo == NULL){ |
506 |
|
|
sprintf(painCave.errMsg, |
507 |
|
|
"error in reading quaternion 0 from %s\n" |
508 |
|
|
"natoms = %d, index = %d\n", |
509 |
|
|
inName, nAtoms, index ); |
510 |
|
|
exit(0); |
511 |
|
|
} |
512 |
|
|
q[0] = atof( foo ); |
513 |
|
|
|
514 |
|
|
foo = strtok(NULL, " ,;\t"); |
515 |
|
|
if(foo == NULL){ |
516 |
|
|
fprintf( stderr, |
517 |
|
|
"error in reading quaternion 1 from %s\n" |
518 |
|
|
"natoms = %d, index = %d\n", |
519 |
|
|
inName, nAtoms, index ); |
520 |
|
|
exit(0); |
521 |
|
|
} |
522 |
|
|
q[1] = atof( foo ); |
523 |
|
|
|
524 |
|
|
foo = strtok(NULL, " ,;\t"); |
525 |
|
|
if(foo == NULL){ |
526 |
|
|
fprintf( stderr, |
527 |
|
|
"error in reading quaternion 2 from %s\n" |
528 |
|
|
"natoms = %d, index = %d\n", |
529 |
|
|
inName, nAtoms, index ); |
530 |
|
|
exit(0); |
531 |
|
|
} |
532 |
|
|
q[2] = atof( foo ); |
533 |
|
|
|
534 |
|
|
foo = strtok(NULL, " ,;\t"); |
535 |
|
|
if(foo == NULL){ |
536 |
|
|
fprintf( stderr, |
537 |
|
|
"error in reading quaternion 3 from %s\n" |
538 |
|
|
"natoms = %d, index = %d\n", |
539 |
|
|
inName, nAtoms, index ); |
540 |
|
|
exit(0); |
541 |
|
|
} |
542 |
|
|
q[3] = atof( foo ); |
543 |
|
|
} |
544 |
|
|
|
545 |
|
|
|
546 |
|
|
|
547 |
|
|
|
548 |
|
|
|
549 |
|
|
} |