2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
42 collection of in-line ready operations:
44 lookup-table optimized scalar operations:
45 real gmx_invsqrt(real x)
46 void vecinvsqrt(real in[],real out[],int n)
47 void vecrecip(real in[],real out[],int n)
52 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
53 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
54 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
55 void rvec_inc(rvec a,const rvec b) a += b
56 void dvec_inc(dvec a,const dvec b) a += b
57 void ivec_inc(ivec a,const ivec b) a += b
58 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
59 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
60 void rvec_dec(rvec a,rvec b) a -= b
61 void copy_rvec(const rvec a,rvec b) b = a (reals)
62 void copy_dvec(const dvec a,dvec b) b = a (reals)
63 void copy_ivec(const ivec a,ivec b) b = a (integers)
64 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
65 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
66 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
67 void clear_rvec(rvec a) a = 0
68 void clear_dvec(dvec a) a = 0
69 void clear_ivec(rvec a) a = 0
70 void clear_rvecs(int n,rvec v[])
71 real iprod(rvec a,rvec b) = a . b (inner product)
72 double diprod(dvec a,dvec b) = a . b (inner product)
73 real iiprod(ivec a,ivec b) = a . b (integers)
74 real norm2(rvec a) = | a |^2 ( = x*y*z )
75 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
76 real norm(rvec a) = | a |
77 double dnorm(dvec a) = | a |
78 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
79 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
80 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
81 real cos_angle(rvec a,rvec b)
82 real cos_angle_no_table(rvec a,rvec b)
83 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
84 void unitv(rvec src,rvec dest) dest = src / |src|
85 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
87 matrix (3x3) operations:
88 ! indicates that dest should not be the same as a, b or src
89 the _ur0 varieties work on matrices that have only zeros
90 in the upper right part, such as box matrices, these varieties
91 could produce less rounding errors, not due to the operations themselves,
92 but because the compiler can easier recombine the operations
93 void copy_mat(matrix a,matrix b) b = a
94 void clear_mat(matrix a) a = 0
95 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
96 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
97 void transpose(matrix src,matrix dest) ! dest = src*
98 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
99 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
100 real det(matrix a) = det(a)
101 void m_add(matrix a,matrix b,matrix dest) dest = a + b
102 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
103 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
104 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
105 void m_inv(matrix src,matrix dest) ! dest = src^-1
106 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
107 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
108 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
109 real trace(matrix m) = trace(m)
111 #include "visibility.h"
112 #include "types/simple.h"
114 #include "typedefs.h"
115 #include "sysstuff.h"
117 #include "gmx_fatal.h"
118 #include "mpelogging.h"
124 } /* avoid screwing up indentation */
128 #define EXP_LSB 0x00800000
129 #define EXP_MASK 0x7f800000
131 #define FRACT_MASK 0x007fffff
132 #define FRACT_SIZE 11 /* significant part of fraction */
133 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
134 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
135 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
137 #define PR_VEC(a) a[XX],a[YY],a[ZZ]
139 #ifdef GMX_SOFTWARE_INVSQRT
141 extern const unsigned int * gmx_invsqrt_exptab;
143 extern const unsigned int * gmx_invsqrt_fracttab;
154 #ifdef GMX_SOFTWARE_INVSQRT
155 static real gmx_software_invsqrt(real x)
158 const real three=3.0;
159 t_convert result,bit_pattern;
160 unsigned int exp,fract;
168 exp = EXP_ADDR(bit_pattern.bval);
169 fract = FRACT_ADDR(bit_pattern.bval);
170 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
173 y=(half*lu*(three-((x*lu)*lu)));
175 y2=(half*y*(three-((x*y)*y)));
177 return y2; /* 10 Flops */
179 return y; /* 5 Flops */
182 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
184 #endif /* gmx_invsqrt */
186 #ifdef GMX_POWERPC_SQRT
187 static real gmx_powerpc_invsqrt(real x)
190 const real three=3.0;
191 t_convert result,bit_pattern;
192 unsigned int exp,fract;
199 lu = __frsqrte((double)x);
201 y=(half*lu*(three-((x*lu)*lu)));
203 #if (GMX_POWERPC_SQRT==2)
204 /* Extra iteration required */
205 y=(half*y*(three-((x*y)*y)));
209 y2=(half*y*(three-((x*y)*y)));
211 return y2; /* 10 Flops */
213 return y; /* 5 Flops */
216 #define gmx_invsqrt(x) gmx_powerpc_invsqrt(x)
218 #endif /* powerpc_invsqrt */
223 # define gmx_invsqrt(x) rsqrt(x)
225 # define gmx_invsqrt(x) (1.0/sqrt(x))
229 # define gmx_invsqrt(x) rsqrtf(x)
230 # elif defined HAVE_RSQRT
231 # define gmx_invsqrt(x) rsqrt(x)
232 # elif defined HAVE_SQRTF
233 # define gmx_invsqrt(x) (1.0/sqrtf(x))
235 # define gmx_invsqrt(x) (1.0/sqrt(x))
241 static real sqr(real x)
246 static gmx_inline double dsqr(double x)
251 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
252 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
253 but it's not very much more expensive. */
255 static gmx_inline real series_sinhx(real x)
258 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
261 void vecinvsqrt(real in[],real out[],int n);
262 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
265 void vecrecip(real in[],real out[],int n);
266 /* Perform out[i]=1.0/(in[i]) for n elements */
268 /* Note: If you need a fast version of vecinvsqrt
269 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
270 * versions if your hardware supports it.
272 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
273 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
277 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
290 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
303 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
316 static gmx_inline void rvec_inc(rvec a,const rvec b)
329 static gmx_inline void dvec_inc(dvec a,const dvec b)
342 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
355 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
368 static gmx_inline void rvec_dec(rvec a,const rvec b)
381 static gmx_inline void copy_rvec(const rvec a,rvec b)
388 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
391 for (i=startn;i<endn;i++) {
398 static gmx_inline void copy_dvec(const dvec a,dvec b)
405 static gmx_inline void copy_ivec(const ivec a,ivec b)
412 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
425 static gmx_inline void copy_mat(matrix a,matrix b)
427 copy_rvec(a[XX],b[XX]);
428 copy_rvec(a[YY],b[YY]);
429 copy_rvec(a[ZZ],b[ZZ]);
432 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
439 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
446 static gmx_inline real distance2(const rvec v1,const rvec v2)
448 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
451 static gmx_inline void clear_rvec(rvec a)
453 /* The ibm compiler has problems with inlining this
454 * when we use a const real variable
461 static gmx_inline void clear_dvec(dvec a)
463 /* The ibm compiler has problems with inlining this
464 * when we use a const real variable
471 static gmx_inline void clear_ivec(ivec a)
478 static gmx_inline void clear_rvecs(int n,rvec v[])
480 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
483 GMX_MPE_LOG(ev_clear_rvecs_start);
488 GMX_MPE_LOG(ev_clear_rvecs_finish);
491 static gmx_inline void clear_mat(matrix a)
493 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
497 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
498 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
499 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
502 static gmx_inline real iprod(const rvec a,const rvec b)
504 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
507 static gmx_inline double diprod(const dvec a,const dvec b)
509 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
512 static gmx_inline int iiprod(const ivec a,const ivec b)
514 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
517 static gmx_inline real norm2(const rvec a)
519 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
522 static gmx_inline double dnorm2(const dvec a)
524 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
528 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
529 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
530 static gmx_inline double dnorm(const dvec a)
532 return sqrt(diprod(a, a));
536 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
537 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
538 static gmx_inline real norm(const rvec a)
540 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
541 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
544 #elif defined HAVE_SQRTF
545 return sqrtf(iprod(a, a));
547 return sqrt(iprod(a, a));
551 static gmx_inline real invnorm(const rvec a)
553 return gmx_invsqrt(norm2(a));
556 static gmx_inline real dinvnorm(const dvec a)
558 return gmx_invsqrt(dnorm2(a));
562 * Do _not_ use these routines to calculate the angle between two vectors
563 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
564 * is very flat close to -1 and 1, which will lead to accuracy-loss.
565 * Instead, use the new gmx_angle() function directly.
567 static gmx_inline real
568 cos_angle(const rvec a,const rvec b)
571 * ax*bx + ay*by + az*bz
572 * cos-vec (a,b) = ---------------------
577 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
580 for(m=0; (m<DIM); m++) { /* 18 */
589 cosval = ip*gmx_invsqrt(ipab); /* 7 */
602 * Do _not_ use these routines to calculate the angle between two vectors
603 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
604 * is very flat close to -1 and 1, which will lead to accuracy-loss.
605 * Instead, use the new gmx_angle() function directly.
607 static gmx_inline real
608 cos_angle_no_table(const rvec a,const rvec b)
610 /* This version does not need the invsqrt lookup table */
613 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
616 for(m=0; (m<DIM); m++) { /* 18 */
623 cosval=ip/sqrt(ipa*ipb); /* 12 */
634 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
636 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
637 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
638 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
641 static gmx_inline void dcprod(const dvec a,const dvec b,dvec c)
643 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
644 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
645 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
648 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
649 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
650 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
652 static gmx_inline real
653 gmx_angle(const rvec a, const rvec b)
663 return atan2(wlen,s);
666 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
668 dest[XX][XX]=a[XX][XX]*b[XX][XX];
671 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
672 dest[YY][YY]= a[YY][YY]*b[YY][YY];
674 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
675 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
676 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
679 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
681 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
682 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
683 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
684 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
685 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
686 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
687 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
688 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
689 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
692 static gmx_inline void transpose(matrix src,matrix dest)
694 dest[XX][XX]=src[XX][XX];
695 dest[YY][XX]=src[XX][YY];
696 dest[ZZ][XX]=src[XX][ZZ];
697 dest[XX][YY]=src[YY][XX];
698 dest[YY][YY]=src[YY][YY];
699 dest[ZZ][YY]=src[YY][ZZ];
700 dest[XX][ZZ]=src[ZZ][XX];
701 dest[YY][ZZ]=src[ZZ][YY];
702 dest[ZZ][ZZ]=src[ZZ][ZZ];
705 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
707 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
708 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
709 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
710 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
711 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
712 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
713 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
714 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
715 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
716 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
719 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
721 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
722 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
723 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
724 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
725 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
726 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
727 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
728 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
729 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
730 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
733 static gmx_inline real det(matrix a)
735 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
736 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
737 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
740 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
742 dest[XX][XX]=a[XX][XX]+b[XX][XX];
743 dest[XX][YY]=a[XX][YY]+b[XX][YY];
744 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
745 dest[YY][XX]=a[YY][XX]+b[YY][XX];
746 dest[YY][YY]=a[YY][YY]+b[YY][YY];
747 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
748 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
749 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
750 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
753 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
755 dest[XX][XX]=a[XX][XX]-b[XX][XX];
756 dest[XX][YY]=a[XX][YY]-b[XX][YY];
757 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
758 dest[YY][XX]=a[YY][XX]-b[YY][XX];
759 dest[YY][YY]=a[YY][YY]-b[YY][YY];
760 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
761 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
762 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
763 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
766 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
768 dest[XX][XX]=r1*m1[XX][XX];
769 dest[XX][YY]=r1*m1[XX][YY];
770 dest[XX][ZZ]=r1*m1[XX][ZZ];
771 dest[YY][XX]=r1*m1[YY][XX];
772 dest[YY][YY]=r1*m1[YY][YY];
773 dest[YY][ZZ]=r1*m1[YY][ZZ];
774 dest[ZZ][XX]=r1*m1[ZZ][XX];
775 dest[ZZ][YY]=r1*m1[ZZ][YY];
776 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
779 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
781 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
782 if (fabs(tmp) <= 100*GMX_REAL_MIN)
783 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
785 dest[XX][XX] = 1/src[XX][XX];
786 dest[YY][YY] = 1/src[YY][YY];
787 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
788 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
789 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
790 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
791 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
797 static gmx_inline void m_inv(matrix src,matrix dest)
799 const real smallreal = (real)1.0e-24;
800 const real largereal = (real)1.0e24;
807 if ((fc <= smallreal) || (fc >= largereal))
808 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
810 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
811 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
812 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
813 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
814 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
815 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
816 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
817 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
818 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
821 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
823 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
824 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
825 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
828 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
830 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
831 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
832 dest[XX]=a[XX][XX]*src[XX];
835 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
837 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
838 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
839 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
842 static gmx_inline void unitv(const rvec src,rvec dest)
846 linv=gmx_invsqrt(norm2(src));
847 dest[XX]=linv*src[XX];
848 dest[YY]=linv*src[YY];
849 dest[ZZ]=linv*src[ZZ];
852 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
856 linv=1.0/sqrt(norm2(src));
857 dest[XX]=linv*src[XX];
858 dest[YY]=linv*src[YY];
859 dest[ZZ]=linv*src[ZZ];
862 static void calc_lll(rvec box,rvec lll)
864 lll[XX] = 2.0*M_PI/box[XX];
865 lll[YY] = 2.0*M_PI/box[YY];
866 lll[ZZ] = 2.0*M_PI/box[ZZ];
869 static gmx_inline real trace(matrix m)
871 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
874 static gmx_inline real _divide(real a,real b,const char *file,int line)
876 if (fabs(b) <= GMX_REAL_MIN)
877 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
881 static gmx_inline int _mod(int a,int b,char *file,int line)
884 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
888 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
889 static void m_rveccopy(int dim, rvec *a, rvec *b)
894 for (i=0; i<dim; i++)
895 copy_rvec(a[i],b[i]);
898 /*computer matrix vectors from base vectors and angles */
899 static void matrix_convert(matrix box, rvec vec, rvec angle)
901 svmul(DEG2RAD,angle,angle);
902 box[XX][XX] = vec[XX];
903 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
904 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
905 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
906 box[ZZ][YY] = vec[ZZ]
907 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
908 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
909 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
912 #define divide(a,b) _divide((a),(b),__FILE__,__LINE__)
913 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)