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CHARMM Development Project Forums User Discussion & Questions Energy terms, Constraints, Restraints, and Solvation printing array to file

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printing array to file #37531 06/19/19 04:56 PM
Joined: Oct 2017 Posts: 42 Hyderabad, India R Rohit OP Forum Member
OP Rohit Forum Member R Joined: Oct 2017 Posts: 42 Hyderabad, India	Hi, I was trying to save the interaction energies in array and dump them in the file at the end of the loop completion. I tried things mentioned in miscom.doc but still I get this error I might not have understood the miscom.doc completely. Below is the snippet and error which I encounter. snippet Code: OPEN UNIT 28 WRITE FORM NAME dummyfile.dat SET frame 0 LABEL TimeFrameTernary TRAJ READ inter SELECT some1 END SELECT some2 END set @wbvdw@@frame ?vdw set @wbelec@@frame ?elec set @wbtot@@frame ?ener increment frame if frame .LT. ?NFILE GOTO TimeFrameTernary echu 28 echo @wbvdw @wbelec @wbtot Error Code: CHARMM> set @wbvdw@@frame ?vdw Parameter: FRAME -> "0" * WARNING * <PARSUB> Command ignored. Token not found: >WBVDW0< Regards, Rohit Modee

Re: printing array to file Rohit #37532 06/19/19 06:01 PM
Joined: Sep 2003 Posts: 8,660 Likes: 26 39 59 56 N, 77 06 07 W rmv Forum Member
rmv Forum Member Joined: Sep 2003 Posts: 8,660 Likes: 26 39 59 56 N, 77 06 07 W	Multiple syntax errors. For setting the values, you do not use the initial @ or the double @@ e.g. set wbvdw@frame ?vdw To obtain the stored value, both are necessary echo @wbvdw@@frame Also, you cannot print the entire array via echo @wbvdw but must again loop over the indices. It may be easier to write the data to a file as it being generated, e.g. ! OPEN FILE, SET ECHO UNIT open unit 11 form write name intere.txt echu 11 SET frame 0 LABEL TimeFrameTernary TRAJ READ inter SELECT some1 END SELECT some2 END echo @FRAME ?VDW ?ELEC ?ENER increment frame if frame .LT. ?NFILE GOTO TimeFrameTernary Rick Venable computational chemist

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