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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"
111 #include "typedefs.h"
112 #include "sysstuff.h"
113 #include "gmx_fatal.h"
119 } /* avoid screwing up indentation */
122 #ifdef GMX_SOFTWARE_INVSQRT
123 #define EXP_LSB 0x00800000
124 #define EXP_MASK 0x7f800000
126 #define FRACT_MASK 0x007fffff
127 #define FRACT_SIZE 11 /* significant part of fraction */
128 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
129 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
130 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
132 extern const unsigned int *gmx_invsqrt_exptab;
133 extern const unsigned int *gmx_invsqrt_fracttab;
141 static gmx_inline real gmx_software_invsqrt(real x)
143 const real half = 0.5;
144 const real three = 3.0;
145 t_convert result, bit_pattern;
146 unsigned int exp, fract;
153 bit_pattern.fval = x;
154 exp = EXP_ADDR(bit_pattern.bval);
155 fract = FRACT_ADDR(bit_pattern.bval);
156 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
159 y = (half*lu*(three-((x*lu)*lu)));
161 y2 = (half*y*(three-((x*y)*y)));
163 return y2; /* 10 Flops */
165 return y; /* 5 Flops */
168 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
170 #endif /* gmx_invsqrt */
175 # define gmx_invsqrt(x) rsqrt(x)
177 # define gmx_invsqrt(x) (1.0/sqrt(x))
181 # define gmx_invsqrt(x) rsqrtf(x)
182 # elif defined HAVE_RSQRT
183 # define gmx_invsqrt(x) rsqrt(x)
184 # elif defined HAVE_SQRTF
185 # define gmx_invsqrt(x) (1.0/sqrtf(x))
187 # define gmx_invsqrt(x) (1.0/sqrt(x))
193 static gmx_inline real sqr(real x)
198 static gmx_inline double dsqr(double x)
203 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
204 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
205 but it's not very much more expensive. */
207 static gmx_inline real series_sinhx(real x)
210 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
213 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
226 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
239 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
252 static gmx_inline void rvec_inc(rvec a, const rvec b)
265 static gmx_inline void dvec_inc(dvec a, const dvec b)
278 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
291 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
304 static gmx_inline void rvec_dec(rvec a, const rvec b)
317 static gmx_inline void copy_rvec(const rvec a, rvec b)
324 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
327 for (i = startn; i < endn; i++)
335 static gmx_inline void copy_dvec(const dvec a, dvec b)
342 static gmx_inline void copy_ivec(const ivec a, ivec b)
349 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
362 static gmx_inline void copy_mat(matrix a, matrix b)
364 copy_rvec(a[XX], b[XX]);
365 copy_rvec(a[YY], b[YY]);
366 copy_rvec(a[ZZ], b[ZZ]);
369 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
376 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
383 static gmx_inline real distance2(const rvec v1, const rvec v2)
385 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
388 static gmx_inline void clear_rvec(rvec a)
390 /* The ibm compiler has problems with inlining this
391 * when we use a const real variable
398 static gmx_inline void clear_dvec(dvec a)
400 /* The ibm compiler has problems with inlining this
401 * when we use a const real variable
408 static gmx_inline void clear_ivec(ivec a)
415 static gmx_inline void clear_rvecs(int n, rvec v[])
419 for (i = 0; (i < n); i++)
425 static gmx_inline void clear_mat(matrix a)
427 const real nul = 0.0;
429 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
430 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
431 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
434 static gmx_inline real iprod(const rvec a, const rvec b)
436 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
439 static gmx_inline double diprod(const dvec a, const dvec b)
441 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
444 static gmx_inline int iiprod(const ivec a, const ivec b)
446 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
449 static gmx_inline real norm2(const rvec a)
451 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
454 static gmx_inline double dnorm2(const dvec a)
456 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
460 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
461 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
462 static gmx_inline double dnorm(const dvec a)
464 return sqrt(diprod(a, a));
468 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
469 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
470 static gmx_inline real norm(const rvec a)
472 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
473 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
476 #elif defined HAVE_SQRTF
477 return sqrtf(iprod(a, a));
479 return sqrt(iprod(a, a));
483 static gmx_inline real invnorm(const rvec a)
485 return gmx_invsqrt(norm2(a));
488 static gmx_inline real dinvnorm(const dvec a)
490 return gmx_invsqrt(dnorm2(a));
494 * Do _not_ use these routines to calculate the angle between two vectors
495 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
496 * is very flat close to -1 and 1, which will lead to accuracy-loss.
497 * Instead, use the new gmx_angle() function directly.
499 static gmx_inline real
500 cos_angle(const rvec a, const rvec b)
503 * ax*bx + ay*by + az*bz
504 * cos-vec (a,b) = ---------------------
509 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
511 ip = ipa = ipb = 0.0;
512 for (m = 0; (m < DIM); m++) /* 18 */
523 cosval = ip*gmx_invsqrt(ipab); /* 7 */
543 * Do _not_ use these routines to calculate the angle between two vectors
544 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
545 * is very flat close to -1 and 1, which will lead to accuracy-loss.
546 * Instead, use the new gmx_angle() function directly.
548 static gmx_inline real
549 cos_angle_no_table(const rvec a, const rvec b)
551 /* This version does not need the invsqrt lookup table */
554 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
556 ip = ipa = ipb = 0.0;
557 for (m = 0; (m < DIM); m++) /* 18 */
565 cosval = ip/sqrt(ipa*ipb); /* 12 */
580 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
582 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
583 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
584 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
587 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
589 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
590 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
591 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
594 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
595 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
596 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
598 static gmx_inline real
599 gmx_angle(const rvec a, const rvec b)
609 return atan2(wlen, s);
612 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
614 dest[XX][XX] = a[XX][XX]*b[XX][XX];
617 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
618 dest[YY][YY] = a[YY][YY]*b[YY][YY];
620 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
621 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
622 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
625 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
627 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
628 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
629 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
630 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
631 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
632 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
633 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
634 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
635 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
638 static gmx_inline void transpose(matrix src, matrix dest)
640 dest[XX][XX] = src[XX][XX];
641 dest[YY][XX] = src[XX][YY];
642 dest[ZZ][XX] = src[XX][ZZ];
643 dest[XX][YY] = src[YY][XX];
644 dest[YY][YY] = src[YY][YY];
645 dest[ZZ][YY] = src[YY][ZZ];
646 dest[XX][ZZ] = src[ZZ][XX];
647 dest[YY][ZZ] = src[ZZ][YY];
648 dest[ZZ][ZZ] = src[ZZ][ZZ];
651 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
653 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
654 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
655 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
656 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
657 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
658 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
659 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
660 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
661 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
662 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
665 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
667 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
668 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
669 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
670 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
671 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
672 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
673 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
674 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
675 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
676 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
679 static gmx_inline real det(matrix a)
681 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
682 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
683 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
687 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
689 dest[XX][XX] = a[XX][XX]+b[XX][XX];
690 dest[XX][YY] = a[XX][YY]+b[XX][YY];
691 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
692 dest[YY][XX] = a[YY][XX]+b[YY][XX];
693 dest[YY][YY] = a[YY][YY]+b[YY][YY];
694 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
695 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
696 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
697 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
700 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
702 dest[XX][XX] = a[XX][XX]-b[XX][XX];
703 dest[XX][YY] = a[XX][YY]-b[XX][YY];
704 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
705 dest[YY][XX] = a[YY][XX]-b[YY][XX];
706 dest[YY][YY] = a[YY][YY]-b[YY][YY];
707 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
708 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
709 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
710 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
713 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
715 dest[XX][XX] = r1*m1[XX][XX];
716 dest[XX][YY] = r1*m1[XX][YY];
717 dest[XX][ZZ] = r1*m1[XX][ZZ];
718 dest[YY][XX] = r1*m1[YY][XX];
719 dest[YY][YY] = r1*m1[YY][YY];
720 dest[YY][ZZ] = r1*m1[YY][ZZ];
721 dest[ZZ][XX] = r1*m1[ZZ][XX];
722 dest[ZZ][YY] = r1*m1[ZZ][YY];
723 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
726 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
728 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
729 if (fabs(tmp) <= 100*GMX_REAL_MIN)
731 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
734 dest[XX][XX] = 1/src[XX][XX];
735 dest[YY][YY] = 1/src[YY][YY];
736 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
737 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
738 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
739 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
740 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
746 static gmx_inline void m_inv(matrix src, matrix dest)
748 const real smallreal = (real)1.0e-24;
749 const real largereal = (real)1.0e24;
756 if ((fc <= smallreal) || (fc >= largereal))
758 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
761 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
762 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
763 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
764 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
765 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
766 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
767 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
768 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
769 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
772 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
774 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
775 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
776 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
780 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
782 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
783 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
784 dest[XX] = a[XX][XX]*src[XX];
787 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
789 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
790 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
791 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
794 static gmx_inline void unitv(const rvec src, rvec dest)
798 linv = gmx_invsqrt(norm2(src));
799 dest[XX] = linv*src[XX];
800 dest[YY] = linv*src[YY];
801 dest[ZZ] = linv*src[ZZ];
804 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
808 linv = 1.0/sqrt(norm2(src));
809 dest[XX] = linv*src[XX];
810 dest[YY] = linv*src[YY];
811 dest[ZZ] = linv*src[ZZ];
814 static void calc_lll(rvec box, rvec lll)
816 lll[XX] = 2.0*M_PI/box[XX];
817 lll[YY] = 2.0*M_PI/box[YY];
818 lll[ZZ] = 2.0*M_PI/box[ZZ];
821 static gmx_inline real trace(matrix m)
823 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
826 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
828 if (fabs(b) <= GMX_REAL_MIN)
830 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
835 static gmx_inline int _mod(int a, int b, char *file, int line)
839 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
844 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
845 static gmx_inline void m_rveccopy(int dim, rvec *a, rvec *b)
850 for (i = 0; i < dim; i++)
852 copy_rvec(a[i], b[i]);
856 /*computer matrix vectors from base vectors and angles */
857 static gmx_inline void matrix_convert(matrix box, rvec vec, rvec angle)
859 svmul(DEG2RAD, angle, angle);
860 box[XX][XX] = vec[XX];
861 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
862 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
863 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
864 box[ZZ][YY] = vec[ZZ]
865 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
866 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
867 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
870 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
871 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)
876 static gmx_inline real det(const matrix a)
878 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
879 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
880 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
883 static gmx_inline void mvmul(const matrix a, const rvec src, rvec dest)
885 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
886 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
887 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
890 static gmx_inline void tmvmul_ur0(const matrix a, const rvec src, rvec dest)
892 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
893 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
894 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];