mknb_declarations.c

最著名最快的分子模拟软件

/*
 * $Id: mknb_declarations.c,v 1.4.2.1 2008/02/29 07:02:44 spoel Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.3.3
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2008, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
 * scientific software is very special. Version control is crucial -
 * bugs must be traceable. We will be happy to consider code for
 * inclusion in the official distribution, but derived work must not
 * be called official GROMACS. Details are found in the README & COPYING
 * files - if they are missing, get the official version at www.gromacs.org.
 * 
 * To help us fund GROMACS development, we humbly ask that you cite
 * the papers on the package - you can find them in the top README file.
 * 
 * For more info, check our website at http://www.gromacs.org
 * 
 * And Hey:
 * Groningen Machine for Chemical Simulation
 */
/* This file is NOT threadsafe, but it is only used to create
 * the nonbonded functions during the build process, so it will never be
 * executed by multiple threads.
 */

#include <string.h>
#include <stdlib.h>


#include <mknb_common.h>
#include <mknb_declarations.h>
#include <mknb_metacode.h>


void
mknb_function_header(char *funcname)
{

	/* Important - make sure the C and Fortran declarations match...
	 * The rest here is just pretty formatting that we could live without.
	 */
	if(!mknb_fortran) {

#define C_REAL  (mknb_double ? "double *" : "float *")

		fprintf(mknb_output,"void %s(\n",funcname); 
		fprintf(mknb_output,"%19s %-8s %6s p_nri,\n",       "", "int *",  "");
		fprintf(mknb_output,"%19s %-8s %6s iinr,\n",       "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s jindex,\n",     "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s jjnr,\n",       "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s shift,\n",      "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s shiftvec,\n",   "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s fshift,\n",     "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s gid,\n",        "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s pos,\n",        "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s faction,\n",    "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s charge,\n",     "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s p_facel,\n",     "", C_REAL,   "");
		fprintf(mknb_output,"%19s %-8s %6s p_krf,\n",       "", C_REAL,   "");
		fprintf(mknb_output,"%19s %-8s %6s p_crf,\n",       "", C_REAL,   "");
		fprintf(mknb_output,"%19s %-8s %6s Vc,\n",         "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s type,\n",       "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s p_ntype,\n",    "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s vdwparam,\n",   "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s Vvdw,\n",       "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s p_tabscale,\n",  "", C_REAL,   "");
		fprintf(mknb_output,"%19s %-8s %6s VFtab,\n",      "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s invsqrta,\n",   "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s dvda,\n",       "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s p_gbtabscale,\n","", C_REAL,   "");
		fprintf(mknb_output,"%19s %-8s %6s GBtab,\n",      "", C_REAL,    "");
		fprintf(mknb_output,"%19s %-8s %6s p_nthreads,\n",  "", "int *",  "");
		fprintf(mknb_output,"%19s %-8s %6s count,\n",      "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s mtx,\n",        "", "void *",  "");
		fprintf(mknb_output,"%19s %-8s %6s outeriter,\n",  "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s inneriter,\n",  "", "int *",   "");
		fprintf(mknb_output,"%19s %-8s %6s work)\n{",      "", C_REAL,    "");

#undef C_REAL

	} else {

		/* Fortran */

		fprintf(mknb_output,"      subroutine %s(\n",funcname);
		fprintf(mknb_output,"     &                          nri,\n");
		fprintf(mknb_output,"     &                          iinr,\n");
		fprintf(mknb_output,"     &                          jindex,\n");
		fprintf(mknb_output,"     &                          jjnr,\n");
		fprintf(mknb_output,"     &                          shift,\n");
		fprintf(mknb_output,"     &                          shiftvec,\n");
		fprintf(mknb_output,"     &                          fshift,\n");
		fprintf(mknb_output,"     &                          gid,\n");
		fprintf(mknb_output,"     &                          pos,\n");
		fprintf(mknb_output,"     &                          faction,\n");
		fprintf(mknb_output,"     &                          charge,\n");
		fprintf(mknb_output,"     &                          facel,\n");
		fprintf(mknb_output,"     &                          krf,\n");
		fprintf(mknb_output,"     &                          crf,\n");
		fprintf(mknb_output,"     &                          Vc,\n");
		fprintf(mknb_output,"     &                          type,\n");
		fprintf(mknb_output,"     &                          ntype,\n");
		fprintf(mknb_output,"     &                          vdwparam,\n");
		fprintf(mknb_output,"     &                          Vvdw,\n");
		fprintf(mknb_output,"     &                          tabscale,\n");
		fprintf(mknb_output,"     &                          VFtab,\n");
		fprintf(mknb_output,"     &                          invsqrta,\n");
		fprintf(mknb_output,"     &                          dvda,\n");
		fprintf(mknb_output,"     &                          gbtabscale,\n");
		fprintf(mknb_output,"     &                          GBtab,\n");
		fprintf(mknb_output,"     &                          nthreads,\n");
		fprintf(mknb_output,"     &                          count,\n");
		fprintf(mknb_output,"     &                          mtx,\n");
		fprintf(mknb_output,"     &                          outeriter,\n");
		fprintf(mknb_output,"     &                          inneriter,\n");
		fprintf(mknb_output,"     &                          work)\n");

		/* Declare fortran call arguments after header */

		mknb_declare_other("implicit","none");
		mknb_declare_int("nri,iinr(*),jindex(*),jjnr(*),shift(*)");
		mknb_declare_real("shiftvec(*),fshift(*),pos(*),faction(*)");
		mknb_declare_int("gid(*),type(*),ntype");
		mknb_declare_real("charge(*),facel,krf,crf,Vc(*),vdwparam(*)");
		mknb_declare_real("Vvdw(*),tabscale,VFtab(*)");
		mknb_declare_real("invsqrta(*),dvda(*),gbtabscale,GBtab(*)");

		/*
		 * mask the mutex pointer as an integer passed by
		 * reference when using fortran, or as placeholder
		 */
		mknb_declare_int("nthreads,count,mtx,outeriter,inneriter");

        /* Workspace */
        mknb_declare_real("work(*)");

	}
	fprintf(mknb_output,"\n");
}


void
mknb_finish_function()
{

	mknb_comment("Write outer/inner iteration count to pointers");
	mknb_assign( mknb_fortran ? "outeriter" : "*outeriter" , 
				 mknb_options.threads ? "nouter" : "nri");
	mknb_assign( mknb_fortran ? "inneriter" : "*inneriter" , 
				 mknb_options.threads ? "ninner" : "nj1");

	if(mknb_fortran) {
		mknb_code("return");
		mknb_code("end");
	} else {
		fprintf(mknb_output,"}");
	}
	fprintf(mknb_output,"\n\n\n");
}
  

void
mknb_declare_variables()
{
	int i,j,firsti,firstj;
	char buf[255],buf2[255];

	/* Never mind the if-statements when you are developing -
	 * they are just there to avoid tons of warnings about
	 * unused variables in the shipping code.
	 * The for-statements have the same function - we only
	 * declare what we need to make the generated code prettier.
	 */

	/* Scalar versions of arguments passed by reference */
	if(!mknb_fortran) {
		mknb_declare_int("nri,ntype,nthreads");
		mknb_declare_real("facel,krf,crf,tabscale,gbtabscale");
	}

	/* loop indices and group id*/
	mknb_declare_int("n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid");
	if(mknb_options.threads)
		mknb_declare_int("nn0,nn1,nouter,ninner");
	mknb_declare_real("shX,shY,shZ"); /* shift vectors */
	/* scalar force and vectorial force */
	if(mknb_func.do_force)             
		mknb_declare_real("fscal,tx,ty,tz");
               
	if((mknb_func.do_force && 
		(mknb_func.coul==MKNB_COUL_NORMAL || mknb_func.coul==MKNB_COUL_RF)) ||
	   mknb_func.vdw==MKNB_VDW_LJ || mknb_func.vdw==MKNB_VDW_BHAM) 
		mknb_declare_real("rinvsq");  
               
	if(mknb_func.coul) {
		if(mknb_func.water==MKNB_WATER_NO)
			mknb_declare_real("iq");
		else if(mknb_func.water==MKNB_WATER_SPC_SINGLE || 
				mknb_func.water==MKNB_WATER_TIP4P_SINGLE)
			mknb_declare_real("jq");
		mknb_declare_real("qq,vcoul,vctot");
	}
               
	if(mknb_func.vdw) {
		if(mknb_func.water!=MKNB_WATER_SPC_PAIR &&
		   mknb_func.water!=MKNB_WATER_TIP4P_PAIR)
			mknb_declare_int("nti");
		mknb_declare_int("tj");
		if(mknb_func.vdw!=MKNB_VDW_TAB)
			mknb_declare_real("rinvsix");
		mknb_declare_real("Vvdw6,Vvdwtot");
		if(mknb_func.vdw!=MKNB_VDW_BHAM)
			mknb_declare_real("Vvdw12");
	}