CHARMM Developer Guide
This is to provide a guide to someone who wants to understand how
CHARMM is implemented, and a variety of rules that should be followed
by anyone who wishes to modify it. Anyone who wishes to modify CHARMM
is advised to read through everything in this document.
* Menu:
* Implement:: CHARMM Implementation and Management
* Directories:: What directories are used to store what information
* Standards:: Standards (rules) for writing CHARMM code
* Tools:: Tools for CHARMM developers
* Modify:: The procedure for modifying anything in CHARMM
* Document:: How to document CHARMM commands and features
* Checkin:: How to deposit your development version into the
central library
CHARMM Implementation and Management
CHARMM is implemented as a single program package, which is
developed on a variety of platforms. As a result, it includes some
machine specific implementations and makes heavy use of the virtual
memory capabilities. By placing everything together, the task of
modifying the program is made more reliable because errors in
modifying the program are more likely to be noticed. The single
source package concept helps us to maintain integrity of CHARMM as the
paradigmatic macromolecular research software system running on a
variety of platforms.
CHARMM was originally written in FLECS, FORTRAN77 and C languages.
In the past, before FORTRAN77, FLECS allowed us to use a variety of
control constructs, e.g., WHEN-ELSE, WHILE, UNLESS, etc. A FLECS to
FORTRAN translator was used to process FLECS source code to produce
FORTRAN source. FORTRAN77 provide us some structured language
constructs. We began to program directly in FORTRAN77. The initial
project in CHARMM23 development was to convert all FLECS source codes
into FORTRAN. CHARMM 23f2 and later versions are fully in FORTRAN
except some machine specific codes written in the C language. All new
code should be written in FORTRAN77.
Since CHARMM version 22, all files are maintained by utilizing
software engineering tools. We use the CVS (Concurrent Versions
System) utility to maintain the CHARMM source code, the documentation
and other supporting files. The CVS repository resides on
tammy.harvard.edu (Convex C220 running under UNIX). CVS is a superset
of RCS (Revision Control System); file and code management is carried
out with CVS and RCS commands. The CHARMM manager will be the sole
owner of all CHARMM files and he will schedule/checkin/merge
contributions from both in-house and remote developers.
CHARMM Directory Structure
CHARMM files are organized in the following directories. We use UNIX
pathnames throughout the document. ~/ is the parent directory that
contains the CHARMM main directory, ~/cnnXm. nn is the version
number, X is the version trunk designator (a for alpha or
developmental, b for beta release and c for gamma or general release)
and m is the revision number. For example, c24b1 is CHARMM version 24
beta release revision 1.
Directory Purpose
------------------ ---------------------------------------------------
~/cnnXm The main directory of the current CHARMM version.
install.com procedure runs in this directory.
~/cnnXm/source Source and include files.
~/cnnXm/doc Documentation
~/cnnXm/test Testcases
~/cnnXm/toppar Standard topology and parameter files.
~/cnnXm/support Holds various support programs and data files for
CHARMM. See *note Support: (support.doc).
~/cnnXm/tool Contains the preprocessor, prefx, and other
CHARMM processing/management tools.
~/cnnXm/build Contains Makefile, module makefiles and the log
file of the install make command for each machine
in the subdirectory named after the machine type.
~/cnnXm/lib Contains library files
~/cnnXm/exec Will hold executables
Standards (rules) for writing CHARMM code
Because CHARMM is implemented by a group, there are a number of
conventions which must be observed in order for the program to remain
modifiable, usable, and transferable. The rules which have been
established towards this end are listed below.
1) Gross subroutine organization:
All INCLUDE statements are processed by the preprocessor to handle
machine dependent INCLUDE'ing. ##INCLUDE is the preprocessor
keyword. nn as in charmm_nn denotes the version number. Each
subroutine should have the following structure. Note that any
data statements come after all declarations and parameter
statements, but before the first line of executable code.
SUBROUTINE DOTHIS(ARG1,ARG2,....
C
C A comment which describes the purpose of this subroutine.
C This may include important variables and what their use is
C to aid in understanding and modifying the routine.
C
C A description of all passed arrays and arguments if
C users need to call this routine.
C
##INCLUDE '~/charmm_fcm/impnon.fcm' (required)
##INCLUDE '~/charmm_fcm/dimens.fcm' (if dimensioned common blocks are included)
##INCLUDE '~/charmm_fcm/exfunc.fcm' (if external functions are called)
##INCLUDE '~/charmm_fcm/number.fcm' (if commonly used real*8 numbers are used)
C
declare all passed variables here
C
##INCLUDE '~/charmm_fcm/what_i_need.fcm'
##INCLUDE '~/charmm_fcm/more_i_need.fcm'
C
C local
Declarations of ALL local variables and parameters.
.
data statements at end of declarations.
C
C begin
.
.
Code (liberally documented through comments)
.
.
END
2) All code should be written clearly. Since the code must be
largely self-documenting, clarity should not be sacrificed for
insignificant gains in efficiency. Variable names should be
chosen with care so as to illustrate their purpose. Avoid using
one or two letter variable names except for scratch variables.
Comments should be used where the function of code is not obvious.
3) Input/Output
a) The RDCMND routine should be used to read lines from the
command stream. XTRANE should be called to be sure that the
entire command line is parsed.
b) Short outputs, messages, warnings, and error should be sent to
unit OUTU (accessed by ##INCLUDE '~/charmm_fcm/stream.fcm') for
output.
c) All non-fatal messages should state what subroutine generated it.
d) PSF and parameter unformatted I/O file formats must remain
upward compatible. Use an ICNTRL array element to indicate
which version of CHARMM wrote the file. Such upward
compatibility must be maintained only across production
versions of CHARMM. In other words, a file format for the
developmental version may be freely changed until a new version
is generated, at which point all future versions must be able
to read it.
e) I/O of files should be possible in both card and binary format,
and routines should exist to interconvert between the two.
f) use as many significant digits as needed but not more;
in particular WRITE(OUTU,*) X should be avoided.
It makes output unreadable and makes testing on
different machines difficult.
g) All output must be performed based on the PRNLEV value. This
is to enforce only node_0 to carry out I/O on parallel platforms.
For example,
WRITE (OUTU,'(FORMAT)') ITEMs
should be coded as
IF (PRNLEV.GT.N) WRITE (OUTU,'(FORMAT)') ITEMs
where N is an appropriate print level.
h) PRINT, especially PRINT,* should NOT be used.
4) All error conditions must terminate with a CALL WRNDIE(...);
direct calls to DIE should not be used; subroutine DIEWRN should be
phased out.
5) Large or variable storage requirements must be met on the stack or
heap. When allocating space for the stack or heap, the appropriate
space allocation subroutine MUST be called. For example, to
allocate J integer words off the stack, POINTER=ALLSTK(J) is not
sufficient. One must use POINTER=ALLSTK(INTEG4(J)) to ensure
proper performance across different machines. This also applies
when freeing the space. The amount of space required for any
purpose should NEVER be assumed. This is essential for the
portability of CHARMM.
6) Array overflows should be checked for. Error checking in general
should be as complete as feasible. Consider checking for
overflows (recipricals of very small numbers, exponentials of very
large numbers, etc.), square roots of negative numbers, arccosine
or arcsine of numbers of absolute value greater than one, etc.
7) The code should use a minimum of non-standard Fortran-77 features.
Such features MUST be restricted to the machine dependent modules,
or encapsulated in ##IF - ##ELSE - ##ENDIF preprocessor
constructs. The only non-Fortran-77 features we use are the INCLUDE
statement and the REAL*8 (and INTEGER*2) designators.
8) All common blocks are to be placed in files and INCLUDE'd into
the program. The common blocks should have comments describing
each variable in the common block so that new users will know
what's there. The comments should also give clear relationships
between the variables, so that redimensioning the common block is
straightforward. The device on which the file resides must be
given as ~/charmm_fcm/ where fcm stands for FORTRAN COMMON file.
The common block files should be named with lower case and have
the extension .fcm. Every variable in every common block must be
declared within the FCM (INCLUDE'd) file. No Data statements
should appear in FCM files, and variables declared in FCM's should
not then be initialized in any other Data statement within
subroutines. Moreover, a variable should not appear in more than
one FCM if there is a possibility that both FCM's will be used in
the same subroutine. The multiple declaration will result in an
error.
9) Functions should NEVER be called with a CALL statement. Note that
ENTRY points of functions are also functions. Moreover, avoid the
use of ENTRY points.
10) The generic use of a function should be used unless there is a
good reason not to. For example, use SQRT(DP) rather than DSQRT(DP).
11) Real constants should be defined in PARAMETER statements. The
statement above the PARAMETER statement should declare the
parameter. Only parameters defined in the following line should
be declared in such a position. Double-precision (REAL*8)
constants should be PARAMETERized with a D. For example:
REAL*8 ONED, THREE, FIVE, SEVEN
PARAMETER (ONED=1.0D0, THREE=3.0D0, FIVE=5.0D0, SEVEN=7.0D0)
INTEGER MAXATM
PARAMETER (MAXATM=99999)
REAL ONES
PARAMETER (ONES=1.0)
Declaration and Parameter statements should not use continuation
cards. See ~/charmm_fcm/number.fcm for frequently used numbers.
12) All routines should be up to the IMPLICIT NONE standard. This
means that all variables and arrays, whether passed or not, must
be declared. This is accomplished by inserting
"##INCLUDE '~/charmm_fcm/impnon.fcm'" in each routine. The file
~/cnnXm/source/fcm/impnon.fcm may then be modified for testing
purposes, but should contain only comments for normal usage or for
machines without an IMPLICIT NONE statement. (Here ~/charmm_fcm/ is
logically bound to the directory ~/cnnXm/source/fcm) All
elements of common blocks MUST be declared in the appropriate
common file.
13) All programming should be done in capital letters. Only comments
and character strings may use lower case. No tabs should appear
in code or documentation.
14) All strings must be stored in CHARACTER variables. Although
integer and real variables will serve on some machines, this is
non-standard and eventually causes problems in transportation.
15) For routine command parsing, the keyword parsing functions INDXA,
GTRMA, GTRMF, GTRMI, and NEXTA4 should be used.
16) The DIMENSION statement should not be used. Neither should the
PRINT statement.
17) Variable names longer than 10 characters should not be used. Also,
1 and 2 letter variables should be avoided in large routines
(except for loop count variables).
18) Precision variables should be REAL*8 (rather than DOUBLE PRECISION).
19) All variables must be initialized before first use. This may
best be done in the routine INIALL, which is called very early in
every CHARMM run.
20) Other coding conventions make it easier to search through text for
particular strings using the SEARCH, fpat, or grep commands.
Poorly placed spaces can make it very difficult to maintain code.
Never put a space within a variable name. Here are some other
examples;
Good Please Avoid
----------------- ------------------
GOTO GO TO
CALL DOSOME(... CALL DOSOME(...
ARRAY(5) = 20 CALL DOSOME (...
ARRAY(5)=20 ARRAY (5) = 20
CHARMM Developer Tools
CHARMM is available on a variety of computational devices and we
strongly support multiplatform development efforts. CHARMM tools are
utility programs/procedures for installation, modification,
optimization, etc. In ~/cnnXm/tool, we include the preprocessor
PREFX and utility procedures for module makefile generation. The
FLECS to FORTRAN translator FLEXFORT is no longer needed since CHARMM
c23f2 and removed from this and later distribution versions.
* Menu:
* prefx:: CHARMM Source Code Preprocessor
* makemod:: Module Makefiles and Optimization Procedure
CHARMM Preprocessing
There is a CHARMM preprocessor, PREFX (formerly PREFLX), which
reads source files as input and produces fortran files for subsequent
compilation. The main purpose of this propocessor is to allow a single
version of the source code work with all platforms and compile options.
A summary of preflx capabilities:
1. Allows selective compile of machine specific code
2. Allows selected features to be not compiled (to reduce memory needs)
3. Supports a size directive to allows larger (and smaller) versions.
4. Handles the inclusion of .fcm files in a general manner
5. Allows alternate include file directory to be specified
6. Allows code expansion for alternate compiles
(can move IFs from a DO loop).
7. Allows comments on source lines following a "!"
8. Handles the conversion to single precision (CRAY, DEC alpha,...)
9. Identifies unwanted tabs in the source code
10. Checks for line lengths exceeding 72 for non-comments
11. Allows processing multiple files from a list (Macintosh version).
12. Allows the removal of "IMPLICIT NONE" from source files.
The source files have the extension ".src" and the include files have ".fcm".
These files are processed by the preprocesser (PREFX)
------------------------------------------------------------------------------
SELECTIVE COMPILATION
Conditional compilation is controlled by simple directives. The directives
all start with "##" in the first column. Global keywords should be in upper
case and have multiple letters (local keywords use single character or lower
case). ##IF constructs can be nested (up to 40 levels).
##IF keyword(s) (match-token) ! process code if any keyword is active.
##ELIF keyword(s) (match-token) ! after and IF or IFN,
alternate processing.
##ELSE (match-token) ! after and IF, ELIF, or IFN,
process the rest.
##ERROR 'message' ! indicates an error within a
##IF construct
(usually after a ##ELSE condition).
##ENDIF (match-token) ! terminates IF, IFN, ELSE,
or ELIF constructs.
##IFN keyword(s) (match-token) ! process code if no keyword is active.
keywords:: A set of one or more keyword that me be specified in prefx.dat
or in an ##EXPAND construct (see below).
match-token :: unique text string in parentheses; must be the
same for each use in an ##IF ... ##ENDIF block
Example (from fcm/dimens.fcm):
INTEGER MAXVEC
##IFN VECTOR PARVECT (maxvec_spec)
PARAMETER (MAXVEC = 10)
##ELIF LARGE XLARGE (maxvec_spec)
PARAMETER (MAXVEC = 4000)
##ELIF MEDIUM (maxvec_spec)
PARAMETER (MAXVEC = 2000)
##ELIF SMALL (maxvec_spec)
PARAMETER (MAXVEC = 2000)
##ELIF XSMALL (maxvec_spec)
PARAMETER (MAXVEC = 1000)
##ELSE (maxvec_spec)
##ERROR 'Unrecognized size directive in DIMENS.FCM.'
##ENDIF (maxvec_spec)
When multiple keywords are specified, an "OR" condition is implied.
IF an "AND" condition is required, use a nested ##IF construct.
In the example above, MAXVEC will not be 10 if either VECTOR or
PARVECT is specified.
The text ".not." may be added before a keyname to test for its inverse.
For example, the following constructs are equivalent:
##IFN BLOCK ##IF .not.BLOCK
but these are not equivalent:
##IFN BLOCK TSM ##IF .not.BLOCK .not.TSM
This is because the the first will select when both are false but the second
will select when either is false.
Selective compilation may also be done using on a single line using
a "!##" construct. The syntax is:
standard-fortran-line !## keyword(s) ! comments
A space is not required between the "!##" and the keyword list.
For example the following constructs are equivalent:
Standard format:
##IF LONGLINE
QLONGL=.TRUE.
##ELSE
QLONGL=.FALSE.
##ENDIF
Compact format (with comments):
QLONGL=.TRUE. !##LONGLINE ! specify the QLONGL common
flag
QLONGL=.FALSE. !##.not.LONGLINE ! based on compilation options
Both "and" and "or" conditions can be used for one line processing:
!##PERT !##PARALLEL - An "AND" conditional compile
!##PERT PARALLEL - An "OR" conditional compile
------------------------------------------------------------------------------
INCLUDE FILES
Common files may be included with the ##INCLUDE directive. The filename must
follow in single quotes. A directory may preceed the filename with the UNIX
format.
The keyword PUTFCM causes the contents of the included file to be copied and
processed as well. This is necessary if ## constructs are present in the
included file.
The keyword FCMDIR may override the specified directory in the include
directive.
The VMS keyword will convert the directory name to VMS format. There is also
special directory name conversion for the Macintosh version. An included file
may invoke another include file (up to 20 levels).
Example:
##INCLUDE '~/charmm_fcm/impnon.fcm'
------------------------------------------------------------------------------
CODE EXPANSION
For computational intensive routines which are not too large, code expansion
may be used to increase efficiency. This is achieved by moving constant IF
conditions to the outside of major loops. Code expansion is optional and (if
done properly) the code should function in both expanded and unexpanded forms.
This means that the code should be written and tested in an unexpanded
form and then retested with expansion enabled.
##EXPAND local-flag(s) .when. conditional-flag(s) (identifier)
Expand subcommands control section (immediately following the ##EXPAND):
##PASS1 flag1 flag2 ...
##PASS2 flag1 flag2 ...
##PASS3 ... - code sections and conditions for each pass
##PASS[n] ...
##EXFIN - code section for the termination of the expand section
##EXEND - end of expansion specification
##ENDEX (identifier)
(the identifier is required and must match the corresponding ##EXPAND).
For each pass, the specified flags are temporarily set (or .not. set)
as requested. If all of the conditions for the code expansion (flags
specified after the .when. construct) are not set, then all flags from
the ##EXPAND line (before the .when.) are temporarily set and no code
expansion is processed.
Example (from nbonds/enbfs8.src):
...
...
...
C Do block expansion of code
##EXPAND B forces .when. BLOCK EXPAND (expand_block)
##PASS1 .not.forces
IF(QBLOCK .AND. NOFORC) THEN
##PASS2 forces
ELSE IF(QBLOCK) THEN
##PASS3 .not.BLOCK forces
ELSE
##EXFIN
ENDIF
##EXEND
C
DO I=1,NATOMX ! Begin of main loop
...
...
...
IF (.NOT. NOFORC) THEN !##B
##IF forces
DX(I)=DX(I)+DTX
DY(I)=DY(I)+DTY
DZ(I)=DZ(I)+DTZ
##ENDIF
ENDIF !##B
...
...
...
ENDDO ! End of main loop
##ENDEX (expand_block)
RETURN
END
This example will do a multi pass compilation when BOTH the
"EXPAND" and the "BLOCK" keywords are set. If they are not both
set, then the local flags "B" and "forces" will be set until
the corresponding ##ENDEX is reached. If the "EXPAND" and "BLOCK"
conditions are met, then the body of the expanded section will be
compiled three times.
PASS1 - additional active flag: disabled flag: forces
PASS2 - additional active flag: forces disabled flag:
PASS3 - additional active flag: forces disabled flag: BLOCK
------------------------------------------------------------------------------
RESERVED KEYWORDS
The following keywords are reserved:
END - The end of keywords in prefx.dat (END is not a keyword)
SINGLE - Conversion to single precision (SINGLE is a keyword)
PUTFCM - Include files are to be copied into fortran files
VMS - Use VMS directory names (from DEC's DCL)
REMIMPNON - Remove any "IMPLICIT NONE" lines found in the source
FCMDIR - Specification of include file directory
UPPERCASE - Convert all non-text code to uppercase Fortran
LONGLINE - Allows a longer line output format (>80 characters).
SAVEFCM - Include all SAVE statements
EXPAND - Do semi-automatic code expansion
single-letter - reserved for unexpanded compile conditionals
lower-case - reserved for local compile flags (within a routine)
preflx.dat or pref.dat are the preprocessor instruction data files.
Create a file preflx.dat or pref.dat (with UNIX) that contains
one or more of the keywords specified below. On UNIX platforms, install.com
generates the default pref.dat file in build/{machine_type} directory.
"END" keyword stops parsing keywords. The use of a (Match-Token) can
help to identify the components of ##IF blocks in source files that make
heavy use of ## directives; it should follow any keywords, and must be
appended to all components of a given ##IF block (if it is used). See
the code for more examples.
------------------------------------------------------------------------------
LIST OF ALL KEYWORDS IN CHARMM
A complete list of all compile flags and options in CHARMM (version 25a2)
[1] Include File Directory
FCMDIR=directory_name ! point to a particular directory
FCMDIR=CURRENT ! use what is specified in the include line.
FCMDIR=LOCAL ! use the local directory.
[2] Machine Type (choose exactly one)
ALLIANT = Alliant
ALPHA = DEC alpha workstation
APOLLO = HP-Apollo, both AEGIS and UNIX
ARDENT = Stardent, Titan series
CONVEX = Convex Computer
CRAY = Cray Research Inc.
DEC = DEC ULTRIX
FUJITSU
GWS
HPUX = Hewlett-Packard series 700.
IBM = IBM-3090 running AIX
IBMRS = IBM-RS
IRIS = Silicon Graphics
MACINTOSH = Apple Macintosh computers (system 7)
SUN = Sun Microsystems
VAX = Digital Equipment Corp. VAX VMS.
Other machine descriptors
IBMMVS = IBM's MVS platform
IBMVM = IBM's VM platform
CMEM ???? (included with some CONVEX code)
GNU = using GNU Fortran compiler
CMEM = A convex option?
Parallel machine types
ALPHAMP ! DEC Alpha Multi Processor machines
CM5 ! Machine type = TMC's CM-5 machine
CSPP ! Convex PA-RISC parallel system (HP chip)
CSPPMPI ! Convec SPP using proprietary MPI library
DELTA ! machine type = Intel delta (Caltech) machine
IBMSP ! machine type = IBM's SPn cluster machines
INTEL ! machine type = Intel iPSC Hypercube
PARAGON ! machine type = Intel Paragon machine
SGIMP ! machine type = SGI Power Challenge
T3D ! Cray massively parallel (DEC Alpha chip)
T3E ! Cray massively parallel (DEC Alpha chip)
TERRA ! multiprocessor DEC Alpha chip system
[3] Operating system (choose at most one)
AIX370 = IBM UNIX
UNIX = UNIX
UNICOS = Cray UNIX
OS2 = IBM pre-emptive multitasking
[4] Size directive (must choose exactly one)
XLARGE =240480 atom limit
LARGE = 60120 atom limit
MEDIUM = 25140 atom limit
SMALL = 6120 atom limit
XSMALL = 2040 atom limit
[5] Machine Architecture (may choose several)
SCALAR ! machine characteristics = default for scalar machines
VECTOR ! feature directive * = Vectorized routines
PARVECT ! Parallel vector code (multi processor vector machines)
CRAYVEC ! Fast vector code (standard vector code)
SINGLE ! specifies single precision version (primarily used for CRAY)
[6] Parallel CHARMM descriptors (see parallel.doc)
(all require the PARALLEL keyword)
COMMEASURE ! enable parallel communications timing code
GENCOMM ! Use general communications scheme
MANYNODES ! use options that are more efficient with many nodes
MPI ! Using MPI communication primitives
PARAFULL ! Full communication parallel scheme.
PARALLEL ! Multi-machine (Intel, workstation clusters,...)
PARASCAL ! Scalable method (coordinates and forces not global)
PVM ! use PVM parallel communcations library
PVMC ! use PVM parallel communcations library; alt. method
SHMEM ! Shared memory put & get
SOCKET ! Use socket calls for communication
SYNCHRON ! Specify synchronized communication (not bidirectional)
[7] Feature directives
ASPENER = Atomic Solvation Parameter energy term
BLOCK = Energy partition and free energy code
DIMB = Iterative diagonalization, reduced basis (normal modes)
DMCONS = Contact map umbrella potential routine
DOCK = modification of block to include assymetric matrix
EISPACK = Use the EISPACK code for diagonalization
FMA = Fast Multipole method
FOURD = minimization and dynamics in 4 dimensions
GAMESS = Include the GAMESS QM package
LATTICE = Module to read/write Skolnick lattice files
LDM = Lambda-dynamcis module
MCSS = Multiple Copy Simultaneous Search
MMFF = Merck's Molecular Force Field
MOLVIB = MOLVIB vibrational analysis code
MTS = Multiple time step code
NIH = NIH default specs code
NOPARASWAP = inhibit ASP parameter swap method (requires ASPENER)
OLDDYN = Old dynamics integrator
PBEQ = Poisson Boltzmann equation solver
PBOUND = Simple periodic boundary method
PBOUNDC = Additional keyword for pbound in cray vector code
PERT = NIH free energy code
PM1 = PM1 polarization water model
POLAR = Feynman path integral simulations and PM6 or PM1
PRIMSH = Shell option in MMFP?
QUANTA = Quanta interface code
QUANTUM = AM1 QM/MM method using MopacXX (not with GAMESS or CADPAC)
REPLICA = Replica code (requirs BLOCK)
RGYCONS = Umbrella potential in radius of gyration
RISM = RISM solvation code
RXNCOR = RXNCOR code
SHAPES = NIH shape descriptor code (under development)
TNPACK = truncated Newton minimization
TRAVEL = PATH and TRAVEL code
TSM = TSM and ICPERT code
[8] Graphics keywords; choose only one (except on Apollo)
GLDISPLAY = use the GL display code for the graphics window (*)
NODISPLAY = no graphics window; PostScript, other files produced
NOGRAPHICS = graphics code not compiled
XDISPLAY = use the X11 display code for the graphics window
(*) the GL code is relatively untested, and may have problems
[9] Keywords Not for Normal Use
JUNK = Code with problems or unused
(but not ready to be discarded)
DEBUG = Extra print statements.
IPRESS = Pressure code in suspended development (for PBOUND)
REPDEB = debug replica code.
UNUSED = isolate code apparently not used
[10] Major Blocks that can be Removed, but normally are not
NOCORREL ! removes time series analysis
NODISPLAY ! graphics w/o screen display (HP stick plot, PLUTO,
LIGHT, ...)
NOGRAPHICS ! removes all graphics code
NOIMAGES ! removes image and crystal fascility
NOST2 ! removes ST2 water model routines
NOVIBRAN ! removes vibrational analysis section
NOMISC ! removes miscellaneous stuff:
! BARR, DRAWSP, HBUILD, PATH, QUICKA, SBOUND, SURFAC,
! XRAY, TESTCH, RXNCOR
[11] Other Control Directives
EXPAND ! Do semi-automatic code expansion
LONGLINE ! Allows a longer line output format (>80 characters).
SAVEFCM ! Include all SAVE statements in .fcm files
SINGLE ! Conversion to single precision (SINGLE is a keyword)
PUTFCM ! Include files are to be copied into fortran files
VMS ! Use VMS directory names (from DEC's DCL)
REMIMPNON ! Remove any "IMPLICIT NONE" lines found in the source
UPPERCASE ! Convert all non-text code to uppercase Fortran
By employing appropriate preprocessor keys, one can generate a
variant of CHARMM. CHARMM22 is defined by the feature directives;
OLDDYN, BLOCK, PERT, TSM, MOLVIB, RXNCOR and TRAVEL.
Module Makefiles and Optimization
The installation script install.com works with a set of makefiles in
~/cnnXm/build/{machine_type}. These makefiles play the key role in
developing, optimizing and porting CHARMM code on the machine you are
working with.
[1] Porting to Other Machines
You may begin with the given set of makefiles for a machine close
in the architecture to the one to which you intend to port CHARMM.
First you have to decide a name for the machine platform. For
example, we have chosen IBMRS for IBM RS/6000 series.
cp -r ~/cnnXm/build/{closely_related_machine_type} \
~/cnnXm/build/{your_chosen_machine_type}
Then delete Makefile in the new build directory and remane
Makefile_{closely_related_machine_type} to Makefile_{your_machine_type}.
You may have to modify compile commands and compiler flags in the
Makefile template.
Study carefully ~/cnnXm/install.com and modify it if necessary.
In most cases, you just need to correct echo messages to address your
machine properly. Then issue the install.com command.
[2] Optimization
Once you make the makefiles working properly, you can carry out a
compiler level optimization for the CHARMM version. FORTRAN compile
macro's are defined in Makefile_{machine_type}, e.g., $(FC1), $(FC2),
$(FC3), etc. Compiler options are bound to these compile macros. You
may inspect each module makefiles and set a proper compile command for
a given FORTRAN source. For example, the following are the default
optimization flags for the c24b1 release. Most of source files are
compiled by $(FC2) execpt
build/convex/energy.mk
$(FC0) ehbond.f
$(FCR) enefst2.f
$(FCR) enefst2q.f
$(FC3) enefvect.f
build/convex/image.mk
$(FCR) imnbf2p.f
$(FC3) imnbfp.f
$(FC0) nbondm.f
build/convex/manip.mk
$(FC0) corman.f
$(FC3) fshake.f
$(FCR) fshake2.f
build/convex/nbonds.mk
$(FCR) enbf2.f
$(FCR) enbf3.f
$(FCR) enbf4.f
$(FCR) enbf5.f
$(FC3) ewaldf.f
$(FCR) ewaldf2.f
$(FCR) nbndf2p.f
$(FC3) nbndfp.f
build/convex/quantum.mk
$(FC0) qmdata.f
$(FC0) qmene.f
$(FC0) qmjunc.f
$(FC0) qmpac.f
$(FC0) qmset.f
[3] Generating Module Makefiles
We have included the makemod script that finds all include file
dependencies. The makemod script is used for all source modules
except main, for which we use mainmake instead.
makemod [-v] [-n] module_name actual_path sourcetree_path \
makefile_name [definition_file_name]
where -v means verbose and -n means the include files don't have
includes (This saves time). The module name is general the module
directory, e.g., dynamc. The actual path is generally
~/cnnXm/source/{module} and the source tree path is ~/cnnXm/source
or the like. We generally use module_name.mk for the makefile name.
The definition file if specified (we generally don't) will prepend a
file of definitions to the makefile. For example, the way to generate
the makefiles is to:
cd ~/cnnXm/source/{module}
makemod -vn {module} `pwd` `cd ..;pwd` {module}.mk
where {module} is the sub-directory in source.
When you want to create the full set of module makefiles, you may
use setmk.com in ~/cnnXm/tool.
setmk.com your_machine_type
[4] Usage Note on makemod
When you generate module.mk files from scratch, the FORTRAN
compile macro $(FC2) is used for all source files. In order to set
the compiler option for further optimization, you have to modify
the module makefiles to set the macro manually.
The procedure for modifying anything in CHARMM
This procedure describes the steps which should be taken when
modifying a source file in CHARMM. When you are developing CHARMM
source code, always maintain close contacts with the CHARMM manager
and other developers. Inform them your development plan and which
files you are working on. See *note Checkin:: for checkin procedure
needed when you deposit your code in the CHARMM central library.
1) Get a copy of the current release package. If you are a CHARMM
developer and plan to integrate your program into CHARMM in the
future, make sure that you obtain the most current version. Check
with the CHARMM manager.
2) Once, you obtain the package, you are branching out from the main
CHARMM source code control system. You should record details
of modification so that you may REDO them when you check your
files in the central CHARMM library.
3) While you make modifications and debug them, follow the guidelines
in *note Standards::, so that CHARMM code will be consistent.
If your modification does not involve any changes in source file
directory structure and makes no changes in INCLUDE statements,
you may use the module makefiles supplied (with the extension .mk)
in ~/cnnXm/build/UNX. If you add/remove any source files,
reorganize them, modify any INCLUDE statements or are porting to
other machine than those already supported, you have to build the
relevant module make files. See *note Tools:: for more
information on makemod.
4) In your local ~/cnnXm directory, you may issue install.com
command to build the library and the executable.
See *note Install: (install.doc)Install.
Your library is built in ~/cnnXm/lib/{machine_type} and the
executable will be in ~/cnnXm/exec/{machine_type}. You may find
the log file {machine_type}.log in ~/cnnXm/build/{machine_type}.
5) If your modification involves a new feature, you should either
modify an existing test or make a new test to demonstrate and
check its operation. See *note testing: (testcase.doc),
for a description of the tests currently available. If you add a
new test, update the ~charmm/doc/testcase.doc file.
6) If your change involves adding or modifying a command or adding or
modifying a feature, modify existing documentation or if none is
available, make new documentation. Make sure that the emacs info
program can read the document and the format of your documentation
is consistent with other documents.
How to Document CHARMM Commands and Features
Documentation is an integral part of CHARMM developments. In order to
document commands and features under development in a consistent
manner, we recommend the following documentation format. All
decumentations should be accessible (readable) through the emacs info
facility. If you do not know how to put the info directives, ask the
CHARMM manager for assistance.
Each documentation file, with the extention .doc, should contain
1) One brief paragraph of motivation, theoty, procedure or
whatever is neccessary for a particular feature. Here, some
references can be given.
2) A table of contents of the documentation (to serve as the info
menu)
3) The command syntax
4) Complete description of all the commands and sub-commands.
Here the syntax, defaults and file names involved would be
described. A brief account of what the command accomplishes
would also be given. The order in which various commands
should be invoked would be described. Relevant commands and
subcommands can be cross-referenced with a key.
5) One or two examples involving concepts and commands described
(No output listing)
The same notation should be followed throughout the documentation.
[...] optional, can be present only once, if at all.
{...} can be repeated any number of times, must be present
at least once.
[{...}] or [{...}] can either be missing or be present any
number of times.
n{...} must be present exactly n times.
<A|b> either A or B must be present
Syntax definitions will use literal keywords such as VIBRan,
READ, MINI, VERLet, etc. These are to be typed as such.
Syntax definitions can also use dummy keywords such as atom_name,
atom_index and atom_type. The meaning and variable type can be listed
just after the syntax notation.
For literal keywords the documentation and examples will use
uppercase characters immediately followed by zero or more lower case
characters. Dummy keywords will be written in all lower case.
Checkin Procedure in CHARMM Management System
We maintain CHARMM as an integrated single source package. The
following rules have been established to keep CHARMM as such and
to minimize time consuming problems that result from carelessness
and conflicts between developers.
1) It is always wise to inform the CHARMM manager about your
development plan and time table so that he may arrange CHARMM
management schedule and prevent you duplicating works done by
others. The list of files you are working on and the nature of
modification should be reported in advance. You may use the
template form for such a report, found in support/form/project.form.
2) When you finish your project in code development, make an
appointment with the CHARMM manager and get the most current
version of the distribution package. Then, he will lock the
central CHARMM library and allow you to work on it. Normally you
are given a couple of weeks to incorporate your contributions into
the main source. It is very important to plan ahead for the
appointment.
3) Follow the steps in *note Modify:: to integrate your modifications
with the current source. When you finish incorporating modifications,
debugging, testing and documenting, prepare to send your final
version in CHARMM management system. (a) Modified/added files
including source, testcase input, documentation and others and
(b) the change-log file describing the modifications in detail are
required for your checkin.
4) You and the manager will work together to check the modified
files in the central CHARMM system. After the successful
incorporation, the change-log file will be mailed to all CHARMM
developers (charmm-bugs@tammy.harvard.edu) and the new developmental
version will be established.
NIH/DCRT/Laboratory for Structural Biology
FDA/CBER/OVRR Biophysics Laboratory
Modified, updated and generalized by C.L. Brooks, III
The Scripps Research Institute