#include #include #include #include #include #include "nabcode.h" extern char NAB_rsbuf[]; static int mytaskid, numtasks; static MOLECULE_T *m; static REAL_T area; int main( argc, argv ) int argc; char *argv[]; { nabout = stdout; /*default*/ mytaskid=0; numtasks=1; static REAL_T __ft0001__; if( argc != 3 ){ fprintf( stderr, "Usage: molsurf \n" ); exit( 1 ); } m = getpdb( argv[2 - 1], "-pqr" ); area = molsurf( &m, NULL, FTEMP( __ft0001__, atof( argv[3 - 1] ) ) ); printf( "surface area = %10.3f\n", area ); exit( 0 ); }