/****************************************************************/ /* proc_mbob 08.01.2001 */ /****************************************************************/ /* Short Description : */ /* AU program for combining and processing of mbob data */ /****************************************************************/ /* Author(s) : */ /* Name : Axel Meissner */ /* Organisation : Carlsberg Laboratory */ /* Email : axme@crc.dk */ /* */ /* Pulse Sequence Library of the Danish Instrument Center */ /* for NMR Spectroscopy of Biological Macromolecules, */ /* Carlsberg Laboratory, Copenhagen, Denmark. */ /* */ /****************************************************************/ /****************************************************************/ /* Name Date Modification: */ /* axme 001005 created */ /* 010108 NT compatibility */ /* nilsn 040401 Autoplot for XWinNMR 3.5 */ /****************************************************************/ int startExpno, ret; char portf[PATH_MAX], xwlay_orig[PATH_MAX], emailflag[2]; DECLARE_PORTFOLIO GETCURDATA GETCURDATA2 XWP_LP /* Set up portfolio */ (void) strcpy (portf,(PROCPATH("portfolio.por"))); CREATE_PORTFOLIO(portf) ADD_TO_PORTFOLIO(disk,user,name,expno,100) ADD_TO_PORTFOLIO(disk2,user2,name2,expno2,procno2) ADD_TO_PORTFOLIO(disk,user,name,expno,200) ADD_TO_PORTFOLIO(disk,user,name,expno,1) CLOSE_PORTFOLIO STOREPAR("LAYOUT","+/MBOB.xwp") startExpno = expno; FETCHPAR("L 9", &i1) FETCHPAR("TDeff", &i2) TIMES(i1) (void) sprintf(text,"processing mbob delay # %d",loopcount1+1); Show_status(text); WRP(2) XFB IPROCNO; STOREPAR("TDoff", i2) DATASET2(name,expno,1,disk,user) STOREPAR("alpha", 0.5) STOREPAR("gamma", 0.5) XFB WRP(3) ADD2D XF2M ABS2 ABS1 IPROCNO; STOREPAR("gamma", -0.5) ADD2D XF2M ABS2 ABS1 (void) sprintf(text,"%s/data/%s/nmr/%s/%d/pdata/1",disk,user,name,expno); unlinkpr(text); RPROCNO(1); IEXPNO; END DEXPNO; DATASET(name,startExpno,2,disk,user) WRP(100) DATASET(name,startExpno,100,disk,user) (void) sprintf(text,"%s/data/%s/nmr/%s/%d/pdata/2",disk,user,name,expno); unlinkpr(text); STOREPAR("alpha", 0.5) STOREPAR("gamma", 0.5) TIMES(i1-1) (void) sprintf(text,"HMBC broadband addition of delay # %d",loopcount1+2); DATASET2(name,expno+loopcount1+1,2,disk,user) ADD2D (void) sprintf(text,"%s/data/%s/nmr/%s/%d/pdata/2",disk,user,name,expno+loopcount1+1); unlinkpr(text); END DATASET(name,startExpno,100,disk,user) LEVCALC /*PLOT*/ DATASET(name,startExpno,3,disk,user) WRP(200) DATASET(name,startExpno,200,disk,user) (void) sprintf(text,"%s/data/%s/nmr/%s/%d/pdata/3",disk,user,name,expno); unlinkpr(text); STOREPAR("alpha", 0.5) STOREPAR("gamma", 0.5) TIMES(i1-1) (void) sprintf(text,"HSQC broadband addition of delay # %d",loopcount1+2); DATASET2(name,expno+loopcount1+1,3,disk,user) ADD2D (void) sprintf(text,"%s/data/%s/nmr/%s/%d/pdata/3",disk,user,name,expno+loopcount1+1); unlinkpr(text); END DATASET(name,startExpno,200,disk,user) LEVCALC /*PLOT*/ DATASET(name,startExpno,1,disk,user) /*********************************************/ /* create postscript file in the dataset directory */ /* if configuration flag "email_print" in ICON-NMR is enabled */ /* or the processing AU program is called with: */ /* 'e' for creating postscript file in the data directory (ICON-NMR setting) */ /* 'h' for creating postscript file in the home directory */ /* 't' for creating postscript file in a fix directory path */ if((ret=sscanf(cmd,"%s",emailflag))!=1) { emailflag[0]='\0'; } else { emailflag[1]='\0'; } if (emailflag[0]!='\0') { (void)sprintf(cmd,"%s %s",emailflag,portf); XAU("plot_to_file") } QUIT /****************************************************************/ /* unlinkpr 21.02.1997 ENG */ /****************************************************************/ /* This function unlinks the processed data files which */ /* occupy too much disk space. */ /****************************************************************/ int unlinkpr (basename) char *basename; { char pathname[PATH_MAX]; (void)sprintf(pathname,"%s/2rr",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/2ri",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/2ir",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/2ii",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/dsp",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/dsp.hdr",basename); (void)unlink(pathname); /* No error, if this doesn't work */ (void)sprintf(pathname,"%s/dsp_low",basename); (void)unlink(pathname); /* No error, if this doesn't work */ return (0); }