--- trunk/OOPSE/libmdtools/DumpReader.cpp 2004/05/27 18:59:17 1203 +++ trunk/OOPSE/libmdtools/DumpReader.cpp 2004/06/11 17:16:21 1268 @@ -84,16 +84,11 @@ void DumpReader::scanFile( void ){ void DumpReader::scanFile( void ){ - int vectorSize; - int i, j, k; + int i, j; int lineNum = 0; char readBuffer[2000]; - char* foo; fpos_t *currPos; - double time; - - #ifdef IS_MPI if( worldRank == 0 ){ #endif // is_mpi @@ -176,7 +171,8 @@ void DumpReader :: readSet( int whichFrame ){ void DumpReader :: readSet( int whichFrame ){ - int i, j; + int i; + unsigned int j; #ifdef IS_MPI int done, which_node, which_atom; // loop counter @@ -616,6 +612,12 @@ char* DumpReader::parseDumpLine(char* readLine, StuntD qSqr = (q[0] * q[0]) + (q[1] * q[1]) + (q[2] * q[2]) + (q[3] * q[3]); + if (fabs(qSqr) < 1e-6) { + sprintf(painCave.errMsg, + "initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2 ~ 0).\n"); + return strdup(painCave.errMsg); + } + qLength = sqrt( qSqr ); q[0] = q[0] / qLength; q[1] = q[1] / qLength;