C+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ C C VECTOR - Visualisation of normal coordinate displacement vectors: C C 1/ calculated with VIBCA (option IFVCT=1) from deck produced by C program FC from FIREFLY output C 2/ from CFOUR output C 3/ from GAUSSIAN output C 4/ from FIREFLY (possibly GAMESS-US output) C C The eigenvectors can be toggled through, scaled, rotated, C reversed, and plotted as weighted/unweighted. C C Output can be written to a script file for the GLE program, which C will generate a plot of the viewed normal mode. Postscript, PDF, C JPEG etc. version of the diagram are then possible. C C C ver. 14.XI.2021 ----- Zbigniew KISIEL ----- C __________________________________________________ C | Institute of Physics, Polish Academy of Sciences | C | Al.Lotnikow 32/46, Warszawa, POLAND | C | kisiel@ifpan.edu.pl | C | http://info.ifpan.edu.pl/~kisiel/prospe.htm | C_________________________/-------------------------------------------------- C C Modification history: C c 2.93: Creation c 2.09.98: Addition of output to file from display mode C 13.12.98: Modification of vdW radius selection in BONLOC c 27.03.99: Addition of some colour c 20.03.01: Transfer of various mods from PMIFST c 1.01.10: Port to CVF c 3.01.09: Port to IVF c 12.04.10: Gle output c 7.04.20: Migration to XE2011 c 12.08.21: Tweaked gle output of normal mode vectors c 18.08.21: Also read CFOUR output c 14.11.21: Also read Gaussian+Firefly output + overhaul of gle output C C---------------------------------------------------------------------------- C C NOTE: This is an IBM-PC bound program and it is tied to the graphics C package incorporated with Compaq Visual Fortran and its descendents C (currently Intel Visual Fortran). C C It is possible that the program will run on Linux under Wine by C using the prescription described for the AABS package at: C http://info.ifpan.edu.pl/~kisiel/aabs/aabs.htm#linux C C_____________________________________________________________________________ C C When molecule is displayed under the rotation option, various actions C can be selected by the following keys: C C U - toggle mass weighted/unweighted eigenvectors C up/down arrows - toggle through eigenvectors C left/right arrows - vary vector scaling C - - reverse vector phase C E,X - rotation about the horizontal axis C S,D - rotation about the vertical axis C W,R - rotation about the axis perpendicular to the plane of the screen C (the six keys above are case sensitive - lower case gives slow and C upper case fast rotation) C N - display numbers of atoms C A - display principal axes C G - generate output file for the GLE program to plot the molecule and C the currently displayed mode C O - generate output file VECTOR.COR with effects of motion along the C current mode on rotational parameters C P - parameter checks: display is switched to a mode allowing checks of C values of bond lengths and bond angles C In this mode: C - B selects calculation of bond length to be followed by two atom C numbers C - A selects calculation of bond angle to be followed by three atom C numbers, a,b or c can be input instead of the third number for C calculation of angle between bond and a principal axis C - D selects calculation of dihedral angle to be followed by C four atom numbers C - E exits back to previous screen C - termination of graphics display C C----------------------------------------------------------------------------- C I N S T A L L A T I O N: C----------------------------------------------------------------------------- C C 1/ place VECTOR.EXE and PMIFST.CFG in directory C:\ROT C 2/ using Windows Explorer send a shortcut to VECTOR to the desktop C 3/ add C:\ROT to the PATH if it is planned to launch from the command C prompt C C----------------------------------------------------------------------------- C R U N N I N G: C----------------------------------------------------------------------------- C C - If the C:\ROT directory has been added to the PATH then VECTOR can C be called from the Command prompt window set to any directory. C This directory is treated as the default directory for any output. C C - Drag and drop operation is possible if VECTOR icon has been placed C on the desktop. Drag the appropriate output file to VECTOR, C then select the appropriate input type, and just press the ENTER key C in response to the file name question. C C===========================================================================