--- trunk/tcProps/tcProps.c 2004/03/02 22:15:53 1079 +++ trunk/tcProps/tcProps.c 2004/03/03 15:16:15 1080 @@ -12,6 +12,7 @@ #include "directorHead.h" #include "directorWhole.h" #include "rmsd.h" +#include "gofz.h" #define VERSION_MAJOR 0 @@ -48,7 +49,7 @@ int main( int argC, char *argV[] ){ int scdCorr; double startTime; double maxLength; - int directorHead, directorWhole, doRMSD; + int directorHead, directorWhole, doRMSD, doGofz; enum atomNames rmsdType; // system initialization @@ -70,6 +71,7 @@ int main( int argC, char *argV[] ){ directorHead = 0; directorWhole = 0; doRMSD = 0; + doGofz = 0; // parse the command line @@ -318,9 +320,15 @@ int main( int argC, char *argV[] ){ break; case 'w': - // -h turn on director head + // -w turn on director head directorWhole = 1; + break; + + case 'g': + // -g turn on gofZ + + doGofz = 1; break; @@ -494,6 +502,15 @@ int main( int argC, char *argV[] ){ rmsd( rmsdType, startTime, outPrefix ); } + + if(doGofz){ + + fprintf ( stdout, + "Calculating the gofZ\n" ); + fflush( stdout ); + + calcGofz( startTime, atoms, outPrefix ); + } closeFile(); @@ -520,7 +537,8 @@ void usage(){ " *Defaults to 1/2 smallest length of first frame.\n" " -s Calculate the Scd chain correlation.\n" " -h Calculate the directors for the head groups\n" - " -w Calculate the director fro the bilayers\n" + " -w Calculate the director from the bilayers\n" + " -g Calculate the gofz profile\n" "\n" " long:\n" " -----\n"