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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)
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
137 extern const unsigned int * gmx_invsqrt_exptab;
138 extern const unsigned int * gmx_invsqrt_fracttab;
149 #ifdef GMX_SOFTWARE_INVSQRT
150 static real gmx_invsqrt(real x)
153 const real three=3.0;
154 t_convert result,bit_pattern;
155 unsigned int exp,fract;
163 exp = EXP_ADDR(bit_pattern.bval);
164 fract = FRACT_ADDR(bit_pattern.bval);
165 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
168 y=(half*lu*(three-((x*lu)*lu)));
170 y2=(half*y*(three-((x*y)*y)));
172 return y2; /* 10 Flops */
174 return y; /* 5 Flops */
178 #endif /* gmx_invsqrt */
180 #ifdef GMX_POWERPC_SQRT
181 static real gmx_invsqrt(real x)
184 const real three=3.0;
185 t_convert result,bit_pattern;
186 unsigned int exp,fract;
193 lu = __frsqrte((double)x);
195 y=(half*lu*(three-((x*lu)*lu)));
197 #if (GMX_POWERPC_SQRT==2)
198 /* Extra iteration required */
199 y=(half*y*(three-((x*y)*y)));
203 y2=(half*y*(three-((x*y)*y)));
205 return y2; /* 10 Flops */
207 return y; /* 5 Flops */
211 #endif /* powerpc_invsqrt */
216 # define gmx_invsqrt(x) rsqrt(x)
218 # define gmx_invsqrt(x) (1.0/sqrt(x))
222 # define gmx_invsqrt(x) rsqrtf(x)
223 # elif defined HAVE_RSQRT
224 # define gmx_invsqrt(x) rsqrt(x)
225 # elif defined HAVE_SQRTF
226 # define gmx_invsqrt(x) (1.0/sqrtf(x))
228 # define gmx_invsqrt(x) (1.0/sqrt(x))
234 static real sqr(real x)
239 static gmx_inline double dsqr(double x)
244 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
245 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
246 but it's not very much more expensive. */
248 static gmx_inline real series_sinhx(real x)
251 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
254 void vecinvsqrt(real in[],real out[],int n);
255 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
258 void vecrecip(real in[],real out[],int n);
259 /* Perform out[i]=1.0/(in[i]) for n elements */
261 /* Note: If you need a fast version of vecinvsqrt
262 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
263 * versions if your hardware supports it.
265 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
266 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
270 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
283 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
296 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
309 static gmx_inline void rvec_inc(rvec a,const rvec b)
322 static gmx_inline void dvec_inc(dvec a,const dvec b)
335 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
348 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
361 static gmx_inline void rvec_dec(rvec a,const rvec b)
374 static gmx_inline void copy_rvec(const rvec a,rvec b)
381 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
384 for (i=startn;i<endn;i++) {
391 static gmx_inline void copy_dvec(const dvec a,dvec b)
398 static gmx_inline void copy_ivec(const ivec a,ivec b)
405 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
418 static gmx_inline void copy_mat(matrix a,matrix b)
420 copy_rvec(a[XX],b[XX]);
421 copy_rvec(a[YY],b[YY]);
422 copy_rvec(a[ZZ],b[ZZ]);
425 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
432 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
439 static gmx_inline real distance2(const rvec v1,const rvec v2)
441 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
444 static gmx_inline void clear_rvec(rvec a)
446 /* The ibm compiler has problems with inlining this
447 * when we use a const real variable
454 static gmx_inline void clear_dvec(dvec a)
456 /* The ibm compiler has problems with inlining this
457 * when we use a const real variable
464 static gmx_inline void clear_ivec(ivec a)
471 static gmx_inline void clear_rvecs(int n,rvec v[])
473 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
476 GMX_MPE_LOG(ev_clear_rvecs_start);
481 GMX_MPE_LOG(ev_clear_rvecs_finish);
484 static gmx_inline void clear_mat(matrix a)
486 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
490 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
491 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
492 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
495 static gmx_inline real iprod(const rvec a,const rvec b)
497 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
500 static gmx_inline double diprod(const dvec a,const dvec b)
502 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
505 static gmx_inline int iiprod(const ivec a,const ivec b)
507 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
510 static gmx_inline real norm2(const rvec a)
512 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
515 static gmx_inline double dnorm2(const dvec a)
517 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
521 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
522 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
523 static gmx_inline double dnorm(const dvec a)
525 return sqrt(diprod(a, a));
529 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
530 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
531 static gmx_inline real norm(const rvec a)
533 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
534 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
537 #elif defined HAVE_SQRTF
538 return sqrtf(iprod(a, a));
540 return sqrt(iprod(a, a));
544 static gmx_inline real invnorm(const rvec a)
546 return gmx_invsqrt(norm2(a));
549 static gmx_inline real dinvnorm(const dvec a)
551 return gmx_invsqrt(dnorm2(a));
555 * Do _not_ use these routines to calculate the angle between two vectors
556 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
557 * is very flat close to -1 and 1, which will lead to accuracy-loss.
558 * Instead, use the new gmx_angle() function directly.
560 static gmx_inline real
561 cos_angle(const rvec a,const rvec b)
564 * ax*bx + ay*by + az*bz
565 * cos-vec (a,b) = ---------------------
570 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
573 for(m=0; (m<DIM); m++) { /* 18 */
582 cosval = ip*gmx_invsqrt(ipab); /* 7 */
595 * Do _not_ use these routines to calculate the angle between two vectors
596 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
597 * is very flat close to -1 and 1, which will lead to accuracy-loss.
598 * Instead, use the new gmx_angle() function directly.
600 static gmx_inline real
601 cos_angle_no_table(const rvec a,const rvec b)
603 /* This version does not need the invsqrt lookup table */
606 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
609 for(m=0; (m<DIM); m++) { /* 18 */
616 cosval=ip/sqrt(ipa*ipb); /* 12 */
627 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
629 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
630 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
631 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
634 static gmx_inline void dcprod(const dvec a,const dvec b,dvec 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 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
642 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
643 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
645 static gmx_inline real
646 gmx_angle(const rvec a, const rvec b)
656 return atan2(wlen,s);
659 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
661 dest[XX][XX]=a[XX][XX]*b[XX][XX];
664 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
665 dest[YY][YY]= a[YY][YY]*b[YY][YY];
667 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
668 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
669 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
672 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
674 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
675 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
676 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
677 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
678 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
679 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
680 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
681 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
682 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
685 static gmx_inline void transpose(matrix src,matrix dest)
687 dest[XX][XX]=src[XX][XX];
688 dest[YY][XX]=src[XX][YY];
689 dest[ZZ][XX]=src[XX][ZZ];
690 dest[XX][YY]=src[YY][XX];
691 dest[YY][YY]=src[YY][YY];
692 dest[ZZ][YY]=src[YY][ZZ];
693 dest[XX][ZZ]=src[ZZ][XX];
694 dest[YY][ZZ]=src[ZZ][YY];
695 dest[ZZ][ZZ]=src[ZZ][ZZ];
698 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
700 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
701 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
702 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
703 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
704 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
705 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
706 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
707 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
708 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
709 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
712 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
714 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
715 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
716 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
717 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
718 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
719 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
720 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
721 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
722 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
723 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
726 static gmx_inline real det(matrix a)
728 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
729 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
730 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
733 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
735 dest[XX][XX]=a[XX][XX]+b[XX][XX];
736 dest[XX][YY]=a[XX][YY]+b[XX][YY];
737 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
738 dest[YY][XX]=a[YY][XX]+b[YY][XX];
739 dest[YY][YY]=a[YY][YY]+b[YY][YY];
740 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
741 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
742 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
743 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
746 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
748 dest[XX][XX]=a[XX][XX]-b[XX][XX];
749 dest[XX][YY]=a[XX][YY]-b[XX][YY];
750 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
751 dest[YY][XX]=a[YY][XX]-b[YY][XX];
752 dest[YY][YY]=a[YY][YY]-b[YY][YY];
753 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
754 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
755 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
756 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
759 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
761 dest[XX][XX]=r1*m1[XX][XX];
762 dest[XX][YY]=r1*m1[XX][YY];
763 dest[XX][ZZ]=r1*m1[XX][ZZ];
764 dest[YY][XX]=r1*m1[YY][XX];
765 dest[YY][YY]=r1*m1[YY][YY];
766 dest[YY][ZZ]=r1*m1[YY][ZZ];
767 dest[ZZ][XX]=r1*m1[ZZ][XX];
768 dest[ZZ][YY]=r1*m1[ZZ][YY];
769 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
772 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
774 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
775 if (fabs(tmp) <= 100*GMX_REAL_MIN)
776 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
778 dest[XX][XX] = 1/src[XX][XX];
779 dest[YY][YY] = 1/src[YY][YY];
780 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
781 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
782 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
783 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
784 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
790 static gmx_inline void m_inv(matrix src,matrix dest)
792 const real smallreal = (real)1.0e-24;
793 const real largereal = (real)1.0e24;
800 if ((fc <= smallreal) || (fc >= largereal))
801 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
803 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
804 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
805 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
806 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
807 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
808 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
809 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
810 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
811 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
814 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
816 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
817 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
818 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
821 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
823 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
824 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
825 dest[XX]=a[XX][XX]*src[XX];
828 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
830 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
831 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
832 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
835 static gmx_inline void unitv(const rvec src,rvec dest)
839 linv=gmx_invsqrt(norm2(src));
840 dest[XX]=linv*src[XX];
841 dest[YY]=linv*src[YY];
842 dest[ZZ]=linv*src[ZZ];
845 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
849 linv=1.0/sqrt(norm2(src));
850 dest[XX]=linv*src[XX];
851 dest[YY]=linv*src[YY];
852 dest[ZZ]=linv*src[ZZ];
855 static void calc_lll(rvec box,rvec lll)
857 lll[XX] = 2.0*M_PI/box[XX];
858 lll[YY] = 2.0*M_PI/box[YY];
859 lll[ZZ] = 2.0*M_PI/box[ZZ];
862 static gmx_inline real trace(matrix m)
864 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
867 static gmx_inline real _divide(real a,real b,const char *file,int line)
869 if (fabs(b) <= GMX_REAL_MIN)
870 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
874 static gmx_inline int _mod(int a,int b,char *file,int line)
877 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
881 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
882 static void m_rveccopy(int dim, rvec *a, rvec *b)
887 for (i=0; i<dim; i++)
888 copy_rvec(a[i],b[i]);
891 /*computer matrix vectors from base vectors and angles */
892 static void matrix_convert(matrix box, rvec vec, rvec angle)
894 svmul(DEG2RAD,angle,angle);
895 box[XX][XX] = vec[XX];
896 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
897 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
898 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
899 box[ZZ][YY] = vec[ZZ]
900 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
901 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
902 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
905 #define divide(a,b) _divide((a),(b),__FILE__,__LINE__)
906 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)