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39 collection of in-line ready operations:
41 lookup-table optimized scalar operations:
42 real gmx_invsqrt(real x)
43 void vecinvsqrt(real in[],real out[],int n)
44 void vecrecip(real in[],real out[],int n)
49 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
50 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
51 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
52 void rvec_inc(rvec a,const rvec b) a += b
53 void dvec_inc(dvec a,const dvec b) a += b
54 void ivec_inc(ivec a,const ivec b) a += b
55 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
56 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
57 void rvec_dec(rvec a,rvec b) a -= b
58 void copy_rvec(const rvec a,rvec b) b = a (reals)
59 void copy_dvec(const dvec a,dvec b) b = a (reals)
60 void copy_ivec(const ivec a,ivec b) b = a (integers)
61 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
62 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
63 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
64 void clear_rvec(rvec a) a = 0
65 void clear_dvec(dvec a) a = 0
66 void clear_ivec(rvec a) a = 0
67 void clear_rvecs(int n,rvec v[])
68 real iprod(rvec a,rvec b) = a . b (inner product)
69 double diprod(dvec a,dvec b) = a . b (inner product)
70 real iiprod(ivec a,ivec b) = a . b (integers)
71 real norm2(rvec a) = | a |^2 ( = x*y*z )
72 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
73 real norm(rvec a) = | a |
74 double dnorm(dvec a) = | a |
75 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
76 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
77 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
78 real cos_angle(rvec a,rvec b)
79 real cos_angle_no_table(rvec a,rvec b)
80 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
81 void unitv(rvec src,rvec dest) dest = src / |src|
82 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
84 matrix (3x3) operations:
85 ! indicates that dest should not be the same as a, b or src
86 the _ur0 varieties work on matrices that have only zeros
87 in the upper right part, such as box matrices, these varieties
88 could produce less rounding errors, not due to the operations themselves,
89 but because the compiler can easier recombine the operations
90 void copy_mat(matrix a,matrix b) b = a
91 void clear_mat(matrix a) a = 0
92 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
93 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
94 void transpose(matrix src,matrix dest) ! dest = src*
95 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
96 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
97 real det(matrix a) = det(a)
98 void m_add(matrix a,matrix b,matrix dest) dest = a + b
99 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
100 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
101 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
102 void m_inv(matrix src,matrix dest) ! dest = src^-1
103 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
104 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
105 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
106 real trace(matrix m) = trace(m)
108 #include "visibility.h"
109 #include "types/simple.h"
111 #include "typedefs.h"
112 #include "sysstuff.h"
114 #include "gmx_fatal.h"
115 #include "mpelogging.h"
121 } /* avoid screwing up indentation */
125 #define EXP_LSB 0x00800000
126 #define EXP_MASK 0x7f800000
128 #define FRACT_MASK 0x007fffff
129 #define FRACT_SIZE 11 /* significant part of fraction */
130 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
131 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
132 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
134 #define PR_VEC(a) a[XX],a[YY],a[ZZ]
136 #ifdef GMX_SOFTWARE_INVSQRT
138 extern const unsigned int * gmx_invsqrt_exptab;
140 extern const unsigned int * gmx_invsqrt_fracttab;
151 #ifdef GMX_SOFTWARE_INVSQRT
152 static real gmx_software_invsqrt(real x)
155 const real three=3.0;
156 t_convert result,bit_pattern;
157 unsigned int exp,fract;
165 exp = EXP_ADDR(bit_pattern.bval);
166 fract = FRACT_ADDR(bit_pattern.bval);
167 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
170 y=(half*lu*(three-((x*lu)*lu)));
172 y2=(half*y*(three-((x*y)*y)));
174 return y2; /* 10 Flops */
176 return y; /* 5 Flops */
179 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
181 #endif /* gmx_invsqrt */
183 #ifdef GMX_POWERPC_SQRT
184 static real gmx_powerpc_invsqrt(real x)
187 const real three=3.0;
188 t_convert result,bit_pattern;
189 unsigned int exp,fract;
196 lu = __frsqrte((double)x);
198 y=(half*lu*(three-((x*lu)*lu)));
200 #if (GMX_POWERPC_SQRT==2)
201 /* Extra iteration required */
202 y=(half*y*(three-((x*y)*y)));
206 y2=(half*y*(three-((x*y)*y)));
208 return y2; /* 10 Flops */
210 return y; /* 5 Flops */
213 #define gmx_invsqrt(x) gmx_powerpc_invsqrt(x)
215 #endif /* powerpc_invsqrt */
220 # define gmx_invsqrt(x) rsqrt(x)
222 # define gmx_invsqrt(x) (1.0/sqrt(x))
226 # define gmx_invsqrt(x) rsqrtf(x)
227 # elif defined HAVE_RSQRT
228 # define gmx_invsqrt(x) rsqrt(x)
229 # elif defined HAVE_SQRTF
230 # define gmx_invsqrt(x) (1.0/sqrtf(x))
232 # define gmx_invsqrt(x) (1.0/sqrt(x))
238 static real sqr(real x)
243 static gmx_inline double dsqr(double x)
248 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
249 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
250 but it's not very much more expensive. */
252 static gmx_inline real series_sinhx(real x)
255 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
258 void vecinvsqrt(real in[],real out[],int n);
259 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
262 void vecrecip(real in[],real out[],int n);
263 /* Perform out[i]=1.0/(in[i]) for n elements */
265 /* Note: If you need a fast version of vecinvsqrt
266 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
267 * versions if your hardware supports it.
269 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
270 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
274 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
287 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
300 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
313 static gmx_inline void rvec_inc(rvec a,const rvec b)
326 static gmx_inline void dvec_inc(dvec a,const dvec b)
339 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
352 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
365 static gmx_inline void rvec_dec(rvec a,const rvec b)
378 static gmx_inline void copy_rvec(const rvec a,rvec b)
385 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
388 for (i=startn;i<endn;i++) {
395 static gmx_inline void copy_dvec(const dvec a,dvec b)
402 static gmx_inline void copy_ivec(const ivec a,ivec b)
409 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
422 static gmx_inline void copy_mat(matrix a,matrix b)
424 copy_rvec(a[XX],b[XX]);
425 copy_rvec(a[YY],b[YY]);
426 copy_rvec(a[ZZ],b[ZZ]);
429 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
436 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
443 static gmx_inline real distance2(const rvec v1,const rvec v2)
445 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
448 static gmx_inline void clear_rvec(rvec a)
450 /* The ibm compiler has problems with inlining this
451 * when we use a const real variable
458 static gmx_inline void clear_dvec(dvec a)
460 /* The ibm compiler has problems with inlining this
461 * when we use a const real variable
468 static gmx_inline void clear_ivec(ivec a)
475 static gmx_inline void clear_rvecs(int n,rvec v[])
477 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
480 GMX_MPE_LOG(ev_clear_rvecs_start);
485 GMX_MPE_LOG(ev_clear_rvecs_finish);
488 static gmx_inline void clear_mat(matrix a)
490 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
494 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
495 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
496 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
499 static gmx_inline real iprod(const rvec a,const rvec b)
501 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
504 static gmx_inline double diprod(const dvec a,const dvec b)
506 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
509 static gmx_inline int iiprod(const ivec a,const ivec b)
511 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
514 static gmx_inline real norm2(const rvec a)
516 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
519 static gmx_inline double dnorm2(const dvec a)
521 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
525 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
526 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
527 static gmx_inline double dnorm(const dvec a)
529 return sqrt(diprod(a, a));
533 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
534 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
535 static gmx_inline real norm(const rvec a)
537 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
538 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
541 #elif defined HAVE_SQRTF
542 return sqrtf(iprod(a, a));
544 return sqrt(iprod(a, a));
548 static gmx_inline real invnorm(const rvec a)
550 return gmx_invsqrt(norm2(a));
553 static gmx_inline real dinvnorm(const dvec a)
555 return gmx_invsqrt(dnorm2(a));
559 * Do _not_ use these routines to calculate the angle between two vectors
560 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
561 * is very flat close to -1 and 1, which will lead to accuracy-loss.
562 * Instead, use the new gmx_angle() function directly.
564 static gmx_inline real
565 cos_angle(const rvec a,const rvec b)
568 * ax*bx + ay*by + az*bz
569 * cos-vec (a,b) = ---------------------
574 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
577 for(m=0; (m<DIM); m++) { /* 18 */
586 cosval = ip*gmx_invsqrt(ipab); /* 7 */
599 * Do _not_ use these routines to calculate the angle between two vectors
600 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
601 * is very flat close to -1 and 1, which will lead to accuracy-loss.
602 * Instead, use the new gmx_angle() function directly.
604 static gmx_inline real
605 cos_angle_no_table(const rvec a,const rvec b)
607 /* This version does not need the invsqrt lookup table */
610 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
613 for(m=0; (m<DIM); m++) { /* 18 */
620 cosval=ip/sqrt(ipa*ipb); /* 12 */
631 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
633 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
634 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
635 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
638 static gmx_inline void dcprod(const dvec a,const dvec b,dvec c)
640 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
641 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
642 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
645 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
646 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
647 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
649 static gmx_inline real
650 gmx_angle(const rvec a, const rvec b)
660 return atan2(wlen,s);
663 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
665 dest[XX][XX]=a[XX][XX]*b[XX][XX];
668 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
669 dest[YY][YY]= a[YY][YY]*b[YY][YY];
671 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
672 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
673 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
676 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
678 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
679 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
680 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
681 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
682 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
683 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
684 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
685 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
686 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
689 static gmx_inline void transpose(matrix src,matrix dest)
691 dest[XX][XX]=src[XX][XX];
692 dest[YY][XX]=src[XX][YY];
693 dest[ZZ][XX]=src[XX][ZZ];
694 dest[XX][YY]=src[YY][XX];
695 dest[YY][YY]=src[YY][YY];
696 dest[ZZ][YY]=src[YY][ZZ];
697 dest[XX][ZZ]=src[ZZ][XX];
698 dest[YY][ZZ]=src[ZZ][YY];
699 dest[ZZ][ZZ]=src[ZZ][ZZ];
702 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
704 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
705 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
706 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
707 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
708 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
709 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
710 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
711 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
712 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
713 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
716 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
718 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
719 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
720 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
721 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
722 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
723 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
724 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
725 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
726 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
727 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
730 static gmx_inline real det(matrix a)
732 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
733 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
734 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
737 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
739 dest[XX][XX]=a[XX][XX]+b[XX][XX];
740 dest[XX][YY]=a[XX][YY]+b[XX][YY];
741 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
742 dest[YY][XX]=a[YY][XX]+b[YY][XX];
743 dest[YY][YY]=a[YY][YY]+b[YY][YY];
744 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
745 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
746 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
747 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
750 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
752 dest[XX][XX]=a[XX][XX]-b[XX][XX];
753 dest[XX][YY]=a[XX][YY]-b[XX][YY];
754 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
755 dest[YY][XX]=a[YY][XX]-b[YY][XX];
756 dest[YY][YY]=a[YY][YY]-b[YY][YY];
757 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
758 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
759 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
760 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
763 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
765 dest[XX][XX]=r1*m1[XX][XX];
766 dest[XX][YY]=r1*m1[XX][YY];
767 dest[XX][ZZ]=r1*m1[XX][ZZ];
768 dest[YY][XX]=r1*m1[YY][XX];
769 dest[YY][YY]=r1*m1[YY][YY];
770 dest[YY][ZZ]=r1*m1[YY][ZZ];
771 dest[ZZ][XX]=r1*m1[ZZ][XX];
772 dest[ZZ][YY]=r1*m1[ZZ][YY];
773 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
776 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
778 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
779 if (fabs(tmp) <= 100*GMX_REAL_MIN)
780 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
782 dest[XX][XX] = 1/src[XX][XX];
783 dest[YY][YY] = 1/src[YY][YY];
784 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
785 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
786 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
787 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
788 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
794 static gmx_inline void m_inv(matrix src,matrix dest)
796 const real smallreal = (real)1.0e-24;
797 const real largereal = (real)1.0e24;
804 if ((fc <= smallreal) || (fc >= largereal))
805 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
807 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
808 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
809 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
810 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
811 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
812 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
813 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
814 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
815 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
818 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
820 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
821 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
822 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
825 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
827 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
828 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
829 dest[XX]=a[XX][XX]*src[XX];
832 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
834 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
835 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
836 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
839 static gmx_inline void unitv(const rvec src,rvec dest)
843 linv=gmx_invsqrt(norm2(src));
844 dest[XX]=linv*src[XX];
845 dest[YY]=linv*src[YY];
846 dest[ZZ]=linv*src[ZZ];
849 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
853 linv=1.0/sqrt(norm2(src));
854 dest[XX]=linv*src[XX];
855 dest[YY]=linv*src[YY];
856 dest[ZZ]=linv*src[ZZ];
859 static void calc_lll(rvec box,rvec lll)
861 lll[XX] = 2.0*M_PI/box[XX];
862 lll[YY] = 2.0*M_PI/box[YY];
863 lll[ZZ] = 2.0*M_PI/box[ZZ];
866 static gmx_inline real trace(matrix m)
868 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
871 static gmx_inline real _divide(real a,real b,const char *file,int line)
873 if (fabs(b) <= GMX_REAL_MIN)
874 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
878 static gmx_inline int _mod(int a,int b,char *file,int line)
881 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
885 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
886 static void m_rveccopy(int dim, rvec *a, rvec *b)
891 for (i=0; i<dim; i++)
892 copy_rvec(a[i],b[i]);
895 /*computer matrix vectors from base vectors and angles */
896 static void matrix_convert(matrix box, rvec vec, rvec angle)
898 svmul(DEG2RAD,angle,angle);
899 box[XX][XX] = vec[XX];
900 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
901 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
902 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
903 box[ZZ][YY] = vec[ZZ]
904 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
905 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
906 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
909 #define divide(a,b) _divide((a),(b),__FILE__,__LINE__)
910 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)