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41 collection of in-line ready operations:
43 lookup-table optimized scalar operations:
44 real gmx_invsqrt(real x)
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"
110 #include "../math/utilities.h"
111 #include "typedefs.h"
112 #include "sysstuff.h"
113 #include "gmx_fatal.h"
120 } /* avoid screwing up indentation */
123 #ifdef GMX_SOFTWARE_INVSQRT
124 #define EXP_LSB 0x00800000
125 #define EXP_MASK 0x7f800000
127 #define FRACT_MASK 0x007fffff
128 #define FRACT_SIZE 11 /* significant part of fraction */
129 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
130 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
131 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
133 extern const unsigned int *gmx_invsqrt_exptab;
134 extern const unsigned int *gmx_invsqrt_fracttab;
142 static gmx_inline real gmx_software_invsqrt(real x)
144 const real half = 0.5;
145 const real three = 3.0;
146 t_convert result, bit_pattern;
147 unsigned int exp, fract;
154 bit_pattern.fval = x;
155 exp = EXP_ADDR(bit_pattern.bval);
156 fract = FRACT_ADDR(bit_pattern.bval);
157 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
160 y = (half*lu*(three-((x*lu)*lu)));
162 y2 = (half*y*(three-((x*y)*y)));
164 return y2; /* 10 Flops */
166 return y; /* 5 Flops */
169 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
171 #endif /* gmx_invsqrt */
176 # define gmx_invsqrt(x) rsqrt(x)
178 # define gmx_invsqrt(x) (1.0/sqrt(x))
182 # define gmx_invsqrt(x) rsqrtf(x)
183 # elif defined HAVE_RSQRT
184 # define gmx_invsqrt(x) rsqrt(x)
185 # elif defined HAVE_SQRTF
186 # define gmx_invsqrt(x) (1.0/sqrtf(x))
188 # define gmx_invsqrt(x) (1.0/sqrt(x))
194 static gmx_inline real sqr(real x)
199 static gmx_inline double dsqr(double x)
204 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
205 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
206 but it's not very much more expensive. */
208 static gmx_inline real series_sinhx(real x)
211 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
214 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
227 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
240 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
253 static gmx_inline void rvec_inc(rvec a, const rvec b)
266 static gmx_inline void dvec_inc(dvec a, const dvec b)
279 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
292 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
305 static gmx_inline void rvec_dec(rvec a, const rvec b)
318 static gmx_inline void copy_rvec(const rvec a, rvec b)
325 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
328 for (i = startn; i < endn; i++)
336 static gmx_inline void copy_dvec(const dvec a, dvec b)
343 static gmx_inline void copy_ivec(const ivec a, ivec b)
350 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
363 static gmx_inline void copy_mat(matrix a, matrix b)
365 copy_rvec(a[XX], b[XX]);
366 copy_rvec(a[YY], b[YY]);
367 copy_rvec(a[ZZ], b[ZZ]);
370 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
377 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
384 static gmx_inline real distance2(const rvec v1, const rvec v2)
386 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
389 static gmx_inline void clear_rvec(rvec a)
391 /* The ibm compiler has problems with inlining this
392 * when we use a const real variable
399 static gmx_inline void clear_dvec(dvec a)
401 /* The ibm compiler has problems with inlining this
402 * when we use a const real variable
409 static gmx_inline void clear_ivec(ivec a)
416 static gmx_inline void clear_rvecs(int n, rvec v[])
420 for (i = 0; (i < n); i++)
426 static gmx_inline void clear_mat(matrix a)
428 const real nul = 0.0;
430 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
431 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
432 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
435 static gmx_inline real iprod(const rvec a, const rvec b)
437 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
440 static gmx_inline double diprod(const dvec a, const dvec b)
442 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
445 static gmx_inline int iiprod(const ivec a, const ivec b)
447 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
450 static gmx_inline real norm2(const rvec a)
452 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
455 static gmx_inline double dnorm2(const dvec a)
457 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
461 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
462 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
463 static gmx_inline double dnorm(const dvec a)
465 return sqrt(diprod(a, a));
469 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
470 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
471 static gmx_inline real norm(const rvec a)
473 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
474 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
477 #elif defined HAVE_SQRTF
478 return sqrtf(iprod(a, a));
480 return sqrt(iprod(a, a));
484 static gmx_inline real invnorm(const rvec a)
486 return gmx_invsqrt(norm2(a));
489 static gmx_inline real dinvnorm(const dvec a)
491 return gmx_invsqrt(dnorm2(a));
495 * Do _not_ use these routines to calculate the angle between two vectors
496 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
497 * is very flat close to -1 and 1, which will lead to accuracy-loss.
498 * Instead, use the new gmx_angle() function directly.
500 static gmx_inline real
501 cos_angle(const rvec a, const rvec b)
504 * ax*bx + ay*by + az*bz
505 * cos-vec (a,b) = ---------------------
510 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
512 ip = ipa = ipb = 0.0;
513 for (m = 0; (m < DIM); m++) /* 18 */
524 cosval = ip*gmx_invsqrt(ipab); /* 7 */
544 * Do _not_ use these routines to calculate the angle between two vectors
545 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
546 * is very flat close to -1 and 1, which will lead to accuracy-loss.
547 * Instead, use the new gmx_angle() function directly.
549 static gmx_inline real
550 cos_angle_no_table(const rvec a, const rvec b)
552 /* This version does not need the invsqrt lookup table */
555 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
557 ip = ipa = ipb = 0.0;
558 for (m = 0; (m < DIM); m++) /* 18 */
566 cosval = ip/sqrt(ipa*ipb); /* 12 */
581 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
583 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
584 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
585 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
588 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
590 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
591 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
592 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
595 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
596 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
597 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
599 static gmx_inline real
600 gmx_angle(const rvec a, const rvec b)
610 return atan2(wlen, s);
613 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
615 dest[XX][XX] = a[XX][XX]*b[XX][XX];
618 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
619 dest[YY][YY] = a[YY][YY]*b[YY][YY];
621 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
622 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
623 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
626 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
628 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
629 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
630 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
631 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
632 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
633 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
634 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
635 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
636 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
639 static gmx_inline void transpose(matrix src, matrix dest)
641 dest[XX][XX] = src[XX][XX];
642 dest[YY][XX] = src[XX][YY];
643 dest[ZZ][XX] = src[XX][ZZ];
644 dest[XX][YY] = src[YY][XX];
645 dest[YY][YY] = src[YY][YY];
646 dest[ZZ][YY] = src[YY][ZZ];
647 dest[XX][ZZ] = src[ZZ][XX];
648 dest[YY][ZZ] = src[ZZ][YY];
649 dest[ZZ][ZZ] = src[ZZ][ZZ];
652 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
654 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
655 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
656 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
657 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
658 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
659 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
660 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
661 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
662 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
663 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
666 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
668 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
669 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
670 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
671 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
672 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
673 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
674 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
675 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
676 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
677 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
680 static gmx_inline real det(matrix a)
682 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
683 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
684 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
688 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
690 dest[XX][XX] = a[XX][XX]+b[XX][XX];
691 dest[XX][YY] = a[XX][YY]+b[XX][YY];
692 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
693 dest[YY][XX] = a[YY][XX]+b[YY][XX];
694 dest[YY][YY] = a[YY][YY]+b[YY][YY];
695 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
696 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
697 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
698 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
701 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
703 dest[XX][XX] = a[XX][XX]-b[XX][XX];
704 dest[XX][YY] = a[XX][YY]-b[XX][YY];
705 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
706 dest[YY][XX] = a[YY][XX]-b[YY][XX];
707 dest[YY][YY] = a[YY][YY]-b[YY][YY];
708 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
709 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
710 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
711 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
714 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
716 dest[XX][XX] = r1*m1[XX][XX];
717 dest[XX][YY] = r1*m1[XX][YY];
718 dest[XX][ZZ] = r1*m1[XX][ZZ];
719 dest[YY][XX] = r1*m1[YY][XX];
720 dest[YY][YY] = r1*m1[YY][YY];
721 dest[YY][ZZ] = r1*m1[YY][ZZ];
722 dest[ZZ][XX] = r1*m1[ZZ][XX];
723 dest[ZZ][YY] = r1*m1[ZZ][YY];
724 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
727 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
729 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
730 if (fabs(tmp) <= 100*GMX_REAL_MIN)
732 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
735 dest[XX][XX] = 1/src[XX][XX];
736 dest[YY][YY] = 1/src[YY][YY];
737 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
738 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
739 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
740 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
741 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
747 static gmx_inline void m_inv(matrix src, matrix dest)
749 const real smallreal = (real)1.0e-24;
750 const real largereal = (real)1.0e24;
757 if ((fc <= smallreal) || (fc >= largereal))
759 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
762 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
763 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
764 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
765 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
766 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
767 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
768 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
769 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
770 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
773 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
775 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
776 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
777 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
781 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
783 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
784 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
785 dest[XX] = a[XX][XX]*src[XX];
788 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
790 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
791 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
792 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
795 static gmx_inline void unitv(const rvec src, rvec dest)
799 linv = gmx_invsqrt(norm2(src));
800 dest[XX] = linv*src[XX];
801 dest[YY] = linv*src[YY];
802 dest[ZZ] = linv*src[ZZ];
805 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
809 linv = 1.0/sqrt(norm2(src));
810 dest[XX] = linv*src[XX];
811 dest[YY] = linv*src[YY];
812 dest[ZZ] = linv*src[ZZ];
815 static void calc_lll(rvec box, rvec lll)
817 lll[XX] = 2.0*M_PI/box[XX];
818 lll[YY] = 2.0*M_PI/box[YY];
819 lll[ZZ] = 2.0*M_PI/box[ZZ];
822 static gmx_inline real trace(matrix m)
824 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
827 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
829 if (fabs(b) <= GMX_REAL_MIN)
831 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
836 static gmx_inline int _mod(int a, int b, char *file, int line)
840 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
845 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
846 static gmx_inline void m_rveccopy(int dim, rvec *a, rvec *b)
851 for (i = 0; i < dim; i++)
853 copy_rvec(a[i], b[i]);
857 /*computer matrix vectors from base vectors and angles */
858 static gmx_inline void matrix_convert(matrix box, rvec vec, rvec angle)
860 svmul(DEG2RAD, angle, angle);
861 box[XX][XX] = vec[XX];
862 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
863 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
864 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
865 box[ZZ][YY] = vec[ZZ]
866 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
867 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
868 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
871 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
872 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)
877 static gmx_inline real det(const matrix a)
879 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
880 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
881 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
884 static gmx_inline void mvmul(const matrix a, const rvec src, rvec dest)
886 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
887 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
888 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
891 static gmx_inline void tmvmul_ur0(const matrix a, const rvec src, rvec dest)
893 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
894 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
895 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];