MCALC

A molecular calculator

Documentation

Object types in MCALC:

Key             Object type                    Register format

ANGLE           angle                          REGISTER ANGLE 
COMMAND         command                        REGISTER COMMAND 
CONDITION       condition                      REGISTER CONDITION 
DIRCOS          direction cosines              REGISTER DIRCOS    
POLROSSM        Rossmann polar angles          REGISTER POLROSSM   
POLCROWTH       Crowther polar angles          REGISTER POLCROWTH   
EULROSSM        Rossmann eulerian angles       REGISTER EULROSSM   
EULNAVAZA       Navaza eulerian angles         REGISTER EULNAVAZA   
EULCROWTH       Crowther eulerian angles       REGISTER EULCROWTH   
EULLATTM        Lattman eulerian angles        REGISTER EULLATTM   
FILE            file                           REGISTER FILE 
INT             integer                        REGISTER INT 
MAT             matrix                         REGISTER MAT         
MOL             molecule                       not applicable
OP              operator                       REGISTER OP            
QUAD            quadruple                      REGISTER QUAD    
SCAL            scalar                         REGISTER SCAL 
STACK           stack                          not applicable
STRING          string                         REGISTER STRING 
TYPE            object type                    REGISTER TYPE 
VEC             vector                         REGISTER VEC   


Commands in MCALC

ABS         calculate absolute value of object 1 and save in object 2
ADD         add object 1 to object 2 and save in object 3
ALIGN       determine rotation between object 1 and object 2 and save result in object 3
ANGLE       calculate angle between object 1 and object 2 and save in object 3
APPEND      append object 2 to object 1
APPLY       apply object 1 on object 2 and save in object 3
BREAK       leave current loop
CONTINUE    continue with next loop element
CENTER      center object 1 on object 2 and save in object 3
CLOSE       close file
COMBINE     combine object 1 and object 2 to object 3
CONTACT     check if the distance between object 1 and object 2 is smaller than , save result in object 3
COPY        copy object 1 to object 2
CONVERT     convert object 1 to object 3
COSINE      calculate cosine of object 1 and save in object 2
CROSS       calculate cross product of object 1 and object 2 and save in object 3
DELETE      delete object
DET         calculate the determinant of object 1 and save in object 2
DIFF        substract object 2 from object 1 and save in object 3
DISTANCE    calculate distance between object 1 and object 2 and save in object 3
DIVIDE      divide object 1 by object 2 and save in object 3
DO          start do loop
ECHO        echo object 1 to screen
ELSE        else clause
ENDIF       end of if clause
ENDLOOP     end of current loop
EXTRACT     extract object 3 from object 1
FECHO       echo object 2 to object 1
GETCENTER   determine geometric center of object 1 and save in object 2
HELP        display manual
IF          execute if (object 1 object 2 object 3)
INVERT      invert object 1 and save in object 2
LENGTH      calculate the length of object 1 and save in object 2
LIST        list all objects of type object 1
LOAD        load script
LOG         log to file
LOOP        object 1 loops from object 2 to object 3 with increment object 4
MULTIPLY    multiply object 1 with object 2 and save in object 3
NORMALIZE   normalize object 1 and save in object 2
QUIT        quit program execution
POP         pop object 2 from object 1, set object 3 to the number of residual slices
PUSH        push object 2 on object 1
FCOMBINE    combine object 1, object 2, object 3, and object 4 to object 5
FSPLIT      split object 1 and save in object 2, object 3, object 4 and object 5
READ        read object 2 from file
READDIR     read files in object 2 into object 1
REGISTER    register object of type object 2
RMSD        calculate the root mean square distance between object 1 and object 2, save result in object 3
RUN         run command
SAVE        save object 1 in file
SCAN        search object 2 in object 1, set object 3 to TRUE (1), if the object is present in object 1
SHOW        show object
SINE        calculate sine of object 1 and save in object 2
SPLITROT    split object 1 using object 2 and save in object 3
TANGENS     calculate tangens of object 1 and save in object 2
TCOMBINE    combine object 1, object 2, and object 3 to object 5
TRANSPOSE   transpose object 1 and save in object 2
TSPLIT      split object 1 and save in object 2, object 3 and object 4
VERBOSE     set verbosity to object 1
WHILE       continue loop while (object 1 object 2 object 3)

Download MCALC Version 0.40

mcalc	1 MB	linux executable	25 August 2008
mcalc64	2 MB	linux executable for 64 bit architecture	25 August 2008
mcalc.alpha	1 MB	alpha (OSF1) executable	25 August 2008
mcalc.sgi	2 MB	sgi (IRIX64) executable	25 August 2008
mcalc.exe	1 MB	cygwin executable	25 August 2008