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#include <sys/stat.h> |
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#include "ReadWrite.hpp" |
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#include "simError.h" |
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InitializeFromFile :: InitializeFromFile( char *in_name ){ |
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c_in_file = fopen(in_name, "r"); |
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if(c_in_file == NULL){ |
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printf("Cannot open file: %s\n", in_name); |
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exit(8); |
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sprintf(painCave.errMsg, |
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"Cannot open file: %s\n", in_name); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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strcpy( c_in_name, in_name); |
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int error; |
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error = fclose( c_in_file ); |
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if( error ){ |
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fprintf( stderr, "Error closing %s\n", c_in_name ); |
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sprintf( painCave.errMsg, |
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"Error closing %s\n", c_in_name ); |
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simError(); |
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} |
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return; |
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} |
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DirectionalAtom* dAtom; |
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if( n_atoms != entry_plug->n_atoms ){ |
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fprintf( stderr, |
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sprintf( painCave.errMsg, |
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"Initialize from File error. %s n_atoms, %d, " |
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"does not match the BASS file's n_atoms, %d.\n", |
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c_in_name, n_atoms, entry_plug->n_atoms ); |
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exit(8); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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//read and toss the comment line |
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eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
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if(eof_test == NULL){ |
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printf("error in reading commment in %s\n", c_in_name); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading commment in %s\n", c_in_name); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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for( i=0; i < n_atoms; i++){ |
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eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
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if(eof_test == NULL){ |
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printf("error in reading file %s\n" |
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"natoms = %d; index = %d\n" |
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"error reading the line from the file.\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf(painCave.errMsg, |
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"error in reading file %s\n" |
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"natoms = %d; index = %d\n" |
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"error reading the line from the file.\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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foo = strtok(read_buffer, " ,;\t"); |
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// check the atom name to the current atom |
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if( strcmp( foo, atoms[i]->getType() ) ){ |
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fprintf( stderr, |
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sprintf( painCave.errMsg, |
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"Initialize from file error. Atom %s at index %d " |
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"in file %s does not" |
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" match the BASS atom %s.\n", |
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foo, i, c_in_name, atoms[i]->getType() ); |
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exit(8); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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// get the positions |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading postition x from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading postition x from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &rx ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading postition y from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading postition y from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &ry ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading postition z from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading postition z from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &rz ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading velocity x from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading velocity x from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &vx ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading velocity y from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading velocity y from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &vy ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading velocity z from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading velocity z from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &vz ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading quaternion 0 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf(painCave.errMsg, |
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"error in reading quaternion 0 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &q[0] ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading quaternion 1 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading quaternion 1 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &q[1] ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading quaternion 2 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading quaternion 2 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &q[2] ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading quaternion 3 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading quaternion 3 from %s\n" |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &q[3] ); |
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foo = strtok(NULL, " ,;\t"); |
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if(foo == NULL){ |
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printf("error in reading angular momentum jx from %s\n" |
237 |
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"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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< |
exit(8); |
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sprintf( painCave.errMsg, |
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"error in reading angular momentum jx from %s\n" |
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> |
"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
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> |
painCave.isFatal = 1; |
241 |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &jx ); |
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foo = strtok(NULL, " ,;\t"); |
246 |
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if(foo == NULL){ |
247 |
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printf("error in reading angular momentum jy from %s\n" |
248 |
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"natoms = %d, index = %d\n", |
249 |
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c_in_name, n_atoms, i ); |
250 |
< |
exit(8); |
247 |
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sprintf( painCave.errMsg, |
248 |
> |
"error in reading angular momentum jy from %s\n" |
249 |
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"natoms = %d, index = %d\n", |
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> |
c_in_name, n_atoms, i ); |
251 |
> |
painCave.isFatal = 1; |
252 |
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simError(); |
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} |
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(void)sscanf( foo, "%lf", &jy ); |
255 |
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foo = strtok(NULL, " ,;\t"); |
257 |
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if(foo == NULL){ |
258 |
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printf("error in reading angular momentum jz from %s\n" |
259 |
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"natoms = %d, index = %d\n", |
260 |
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c_in_name, n_atoms, i ); |
261 |
< |
exit(8); |
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sprintf( painCave.errMsg, |
259 |
> |
"error in reading angular momentum jz from %s\n" |
260 |
> |
"natoms = %d, index = %d\n", |
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c_in_name, n_atoms, i ); |
262 |
> |
painCave.isFatal = 1; |
263 |
> |
simError(); |
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} |
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(void)sscanf( foo, "%lf", &jz ); |
266 |
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