--- trunk/OOPSE/libmdtools/InitializeFromFile.cpp 2003/07/22 16:41:08 644 +++ trunk/OOPSE/libmdtools/InitializeFromFile.cpp 2003/08/07 21:47:18 670 @@ -323,8 +323,8 @@ char* InitializeFromFile::parseDumpLine(char* readLine char *foo; // the pointer to the current string token - double rx, ry, rz; // position place holders - double vx, vy, vz; // velocity placeholders + double pos[3]; // position place holders + double vel[3]; // velocity placeholders double q[4]; // the quaternions double jx, jy, jz; // angular velocity placeholders; double qSqr, qLength; // needed to normalize the quaternion vector. @@ -377,7 +377,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - rx = atof( foo ); + pos[0] = atof( foo ); foo = strtok(NULL, " ,;\t"); if(foo == NULL){ @@ -387,7 +387,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - ry = atof( foo ); + pos[1] = atof( foo ); foo = strtok(NULL, " ,;\t"); if(foo == NULL){ @@ -397,7 +397,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - rz = atof( foo ); + pos[2] = atof( foo ); // get the velocities @@ -410,7 +410,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - vx = atof( foo ); + vel[0] = atof( foo ); foo = strtok(NULL, " ,;\t"); if(foo == NULL){ @@ -420,7 +420,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - vy = atof( foo ); + vel[1] = atof( foo ); foo = strtok(NULL, " ,;\t"); if(foo == NULL){ @@ -430,7 +430,7 @@ char* InitializeFromFile::parseDumpLine(char* readLine c_in_name, n_atoms, atomIndex ); return strdup( painCave.errMsg ); } - vz = atof( foo ); + vel[2] = atof( foo ); // get the quaternions @@ -532,13 +532,8 @@ char* InitializeFromFile::parseDumpLine(char* readLine // add the positions and velocities to the atom - atoms[atomIndex]->setX( rx ); - atoms[atomIndex]->setY( ry ); - atoms[atomIndex]->setZ( rz ); - - atoms[atomIndex]->set_vx( vx ); - atoms[atomIndex]->set_vy( vy ); - atoms[atomIndex]->set_vz( vz ); + atoms[atomIndex]->setPos( pos ); + atoms[atomIndex]->setVel( vel ); return NULL; }