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/*
$Id: com.cc,v 1.12 2014/06/12 01:44:07 mp Exp $
AutoDock
Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
AutoDock is a Trade Mark of The Scripps Research Institute.
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.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include <stdlib.h>
#include "ranlib.h"
#include "structs.h"
#include "stop.h"
/* this software can be configured to provide multiple concurrent
random number generators (e.g., 32), however, AutoDock uses only one
at present unless compiled for OpenMP (OMP).
This number NUMG is defined in ranlib.h M Pique 2014-02
*/
/* this software can be configured to optionally return antithetic values,
* see function Xqanti below. Not used in AutoDock.
* to enable, #define ANTITHETIC
*/
/* former FORTRAN COMMON block, now statically initialized as constants: */
/*
V=20; W=30;
A1W = MOD(A1**(2**W),M1) A2W = MOD(A2**(2**W),M2)
A1VW = MOD(A1**(2**(V+W)),M1) A2VW = MOD(A2**(2**(V+W)),M2)
If V or W is changed A1W, A2W, A1VW, and A2VW need to be recomputed.
An efficient way to precompute a**(2*j) MOD m is to start with
a and square it j times modulo m using the function MLTMOD.
*/
#define Xm1 ((FourByteLong) 2147483563L)
#define Xm2 ((FourByteLong) 2147483399L)
#define Xa1 ((FourByteLong) 40014L)
#define Xa2 ((FourByteLong) 40692L)
#define Xa1w ((FourByteLong) 1033780774L)
#define Xa2w ((FourByteLong) 1494757890L)
#define Xa1vw ((FourByteLong) 2082007225L)
#define Xa2vw ((FourByteLong) 784306273L)
/* former FORTRAN EXTERN, now static to this source file: */
static FourByteLong Xcg1[NUMG],Xcg2[NUMG],Xig1[NUMG],Xig2[NUMG],Xlg1[NUMG],Xlg2[NUMG];
#ifdef ANTITHETIC
static int Xqanti[NUMG]; /* boolean, initially zero */
#endif
static int qqssd=false; /* have seeds been set (was gsssd() in code MP */
static int curntg=0; /* global: current generator (was 'g' from gscgn() in code) MP */
void advnst(const int k) // not used in AutoDock code
/*
**********************************************************************
void advnst(const int k)
ADV-a-N-ce ST-ate
Advances the state of the current generator by 2^K values and
resets the initial seed to that value.
This is a transcription from Pascal to Fortran of routine
Advance_State from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
k -> The generator is advanced by 2^K values
**********************************************************************
*/
{
FourByteLong ib1,ib2;
ib1 = Xa1;
ib2 = Xa2;
for (int i=0; i<k; i++) {
ib1 = mltmod(ib1,ib1,Xm1);
ib2 = mltmod(ib2,ib2,Xm2);
}
setsd_t(mltmod(ib1,Xcg1[curntg],Xm1),mltmod(ib2,Xcg2[curntg],Xm2),curntg);
/*
NOW, IB1 = A1**K AND IB2 = A2**K
*/
}
void getsd_t(FourByteLong *const iseed1,FourByteLong *const iseed2, int curntg)
/* thread-safe if curntg is current thread number
**********************************************************************
void getsd_t(FourByteLong *iseed1,FourByteLong *iseed2)
GET SeeD
Returns the value of two integer seeds of the current generator
This is a transcription from Pascal to Fortran of routine
Get_State from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
iseed1 <- First integer seed of generator G
iseed2 <- Second integer seed of generator G
**********************************************************************
*/
{
*iseed1 = Xcg1[curntg];
*iseed2 = Xcg2[curntg];
}
FourByteLong ignlgi_t(int curntg)
/* thread-safe if curntg is thread index (0 to NUMG-1)
**********************************************************************
FourByteLong ignlgi(void)
GeNerate LarGe Integer
Returns a random integer following a uniform distribution over
(1, 2147483562) using the current generator.
This is a transcription from Pascal to Fortran of routine
Random from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
**********************************************************************
*/
{
FourByteLong k,s1,s2,z;
/*
IF THE RANDOM NUMBER PACKAGE HAS NOT BEEN INITIALIZED YET, DO SO.
IT CAN BE INITIALIZED IN ONE OF TWO WAYS : 1) THE FIRST CALL TO
THIS ROUTINE 2) A CALL TO SETALL.
*/
if(!qqssd) setall(1234567890L,123456789L);
/*
Get Current Generator
*/
s1 = Xcg1[curntg];
s2 = Xcg2[curntg];
k = s1/53668L;
s1 = Xa1*(s1-k*53668L)-k*12211;
if(s1 < 0) s1 += Xm1;
k = s2/52774L;
s2 = Xa2*(s2-k*52774L)-k*3791;
if(s2 < 0) s2 += Xm2;
Xcg1[curntg] = s1;
Xcg2[curntg] = s2;
z = s1-s2;
if(z < 1) z += (Xm1-1);
#ifdef ANTITHETIC
if(Xqanti[curntg]) z = Xm1-z;
#endif
return z;
}
void initgn(const int g, const int isdtyp)
/*
**********************************************************************
void initgn(const int g, const int isdtyp)
INIT-ialize current G-e-N-erator
Reinitializes the state of the generator g
This is a transcription from Pascal to Fortran of routine
Init_Generator from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
g the generator index 0..NUMG-1
isdtyp -> The state to which the generator is to be set
isdtyp = -1 => sets the seeds to their initial value
isdtyp = 0 => sets the seeds to the first value of
the current block
isdtyp = 1 => sets the seeds to the first value of
the next block
**********************************************************************
*/
{
switch (isdtyp) {
case -1:
Xlg1[g] = Xig1[g];
Xlg2[g] = Xig2[g];
break;
case 0:
break;
case 1:
Xlg1[g] = mltmod(Xa1w,Xlg1[g],Xm1);
Xlg2[g] = mltmod(Xa2w,Xlg2[g],Xm2);
break;
default:
stop("isdtyp not in range in INITGN");
}
Xcg1[g] = Xlg1[g];
Xcg2[g] = Xlg2[g];
}
void setall(const FourByteLong iseed1,const FourByteLong iseed2)
/*
**********************************************************************
void setall(FourByteLong iseed1,FourByteLong iseed2)
SET ALL random number generators
Sets the initial seed of generator 1 to ISEED1 and ISEED2. The
initial seeds of the other generators are set accordingly, and
all generators states are set to these seeds.
This is a transcription from Pascal to Fortran of routine
Set_Initial_Seed from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
iseed1 -> First of two integer seeds
iseed2 -> Second of two integer seeds
**********************************************************************
*/
{
/*
TELL IGNLGI, THE ACTUAL NUMBER GENERATOR, THAT THIS ROUTINE
HAS BEEN CALLED.
*/
// MPique - omp critical probably not needed but being on the safe side 2014
#pragma omp critical
{
qqssd=true;
Xig1[0] = iseed1;
Xig2[0] = iseed2;
initgn(0, -1);
for (int g=1; g<NUMG; g++) {
Xig1[g] = mltmod(Xa1vw,Xig1[g-1],Xm1);
Xig2[g] = mltmod(Xa2vw,Xig2[g-1],Xm2);
initgn(g, -1);
}
}
}
#ifdef ANTITHETIC
void setant(const FourByteLong qvalue)
/*
**********************************************************************
void setant(FourByteLong qvalue)
SET ANTithetic
Sets whether the current generator produces antithetic values. If
X is the value normally returned from a uniform [0,1] random
number generator then 1 - X is the antithetic value. If X is the
value normally returned from a uniform [0,N] random number
generator then N - 1 - X is the antithetic value.
All generators are initialized to NOT generate antithetic values.
This is a transcription from Pascal to Fortran of routine
Set_Antithetic from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
qvalue -> nonzero if generator G is to generating antithetic
values, otherwise zero
**********************************************************************
*/
{
Xqanti[curntg] = qvalue;
}
#endif
void setsd_t(const FourByteLong iseed1,const FourByteLong iseed2, int curntg)
/* thread-safe if curntg is current thread number
**********************************************************************
void setsd_t(FourByteLong iseed1,FourByteLong iseed2,curntg)
SET S-ee-D of current generator
Resets the initial seed of the current generator to ISEED1 and
ISEED2. The seeds of the other generators remain unchanged.
This is a transcription from Pascal to Fortran of routine
Set_Seed from the paper
L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package
with Splitting Facilities." ACM Transactions on Mathematical
Software, 17:98-111 (1991)
Arguments
iseed1 -> First integer seed
iseed2 -> Second integer seed
**********************************************************************
*/
{
if(iseed1==0 || iseed2==0) {
char errmsg[200];
sprintf(errmsg,
"BUG: random number seed is zero in setsd_t(iseed1=%ld, iseed2=%ld, g=%d)",
(long) iseed1, (long) iseed2, curntg);
stop(errmsg);
}
Xig1[curntg] = iseed1;
Xig2[curntg] = iseed2;
initgn(curntg, -1);
}
int gscgn(const int g)
/*
**********************************************************************
int gscgn(const int g)
Get/Set GeNerator
Sets the global number of the current generator curntg to g
Returns previous value
Arguments
g <-- Number of the current random number generator (0..NUMG-1)
**********************************************************************
*/
{
int otg = curntg;
if( g >= 0 && g < NUMG) curntg = g;
else {
char errmsg[200];
sprintf(errmsg,
"BUG: Generator number %d out of range %d to %d in GSCGN",g,0,NUMG-1);
stop(errmsg);
}
return otg;
}