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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 /* The file only depends on config.h for GMX_SOFTWARE_INVSQRT and
110 HAVE_*SQRT*. This is no problem with public headers because
111 it is OK if user code uses a different rsqrt implementation */
116 #include "types/simple.h"
117 #include "../math/utilities.h"
118 #include "typedefs.h"
119 #include "sysstuff.h"
120 #include "gmx_fatal.h"
127 } /* avoid screwing up indentation */
130 #ifdef GMX_SOFTWARE_INVSQRT
131 #define EXP_LSB 0x00800000
132 #define EXP_MASK 0x7f800000
134 #define FRACT_MASK 0x007fffff
135 #define FRACT_SIZE 11 /* significant part of fraction */
136 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
137 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
138 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
140 extern const unsigned int *gmx_invsqrt_exptab;
141 extern const unsigned int *gmx_invsqrt_fracttab;
149 static gmx_inline real gmx_software_invsqrt(real x)
151 const real half = 0.5;
152 const real three = 3.0;
153 t_convert result, bit_pattern;
154 unsigned int exp, fract;
161 bit_pattern.fval = x;
162 exp = EXP_ADDR(bit_pattern.bval);
163 fract = FRACT_ADDR(bit_pattern.bval);
164 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
167 y = (half*lu*(three-((x*lu)*lu)));
169 y2 = (half*y*(three-((x*y)*y)));
171 return y2; /* 10 Flops */
173 return y; /* 5 Flops */
176 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
178 #endif /* gmx_invsqrt */
183 # define gmx_invsqrt(x) rsqrt(x)
185 # define gmx_invsqrt(x) (1.0/sqrt(x))
189 # define gmx_invsqrt(x) rsqrtf(x)
190 # elif defined HAVE_RSQRT
191 # define gmx_invsqrt(x) rsqrt(x)
192 # elif defined HAVE_SQRTF
193 # define gmx_invsqrt(x) (1.0/sqrtf(x))
195 # define gmx_invsqrt(x) (1.0/sqrt(x))
201 static gmx_inline real sqr(real x)
206 static gmx_inline double dsqr(double x)
211 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
212 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
213 but it's not very much more expensive. */
215 static gmx_inline real series_sinhx(real x)
218 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
221 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
234 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
247 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
260 static gmx_inline void rvec_inc(rvec a, const rvec b)
273 static gmx_inline void dvec_inc(dvec a, const dvec b)
286 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
299 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
312 static gmx_inline void rvec_dec(rvec a, const rvec b)
325 static gmx_inline void copy_rvec(const rvec a, rvec b)
332 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
335 for (i = startn; i < endn; i++)
343 static gmx_inline void copy_dvec(const dvec a, dvec b)
350 static gmx_inline void copy_ivec(const ivec a, ivec b)
357 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
370 static gmx_inline void copy_mat(matrix a, matrix b)
372 copy_rvec(a[XX], b[XX]);
373 copy_rvec(a[YY], b[YY]);
374 copy_rvec(a[ZZ], b[ZZ]);
377 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
384 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
391 static gmx_inline real distance2(const rvec v1, const rvec v2)
393 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
396 static gmx_inline void clear_rvec(rvec a)
398 /* The ibm compiler has problems with inlining this
399 * when we use a const real variable
406 static gmx_inline void clear_dvec(dvec a)
408 /* The ibm compiler has problems with inlining this
409 * when we use a const real variable
416 static gmx_inline void clear_ivec(ivec a)
423 static gmx_inline void clear_rvecs(int n, rvec v[])
427 for (i = 0; (i < n); i++)
433 static gmx_inline void clear_mat(matrix a)
435 const real nul = 0.0;
437 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
438 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
439 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
442 static gmx_inline real iprod(const rvec a, const rvec b)
444 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
447 static gmx_inline double diprod(const dvec a, const dvec b)
449 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
452 static gmx_inline int iiprod(const ivec a, const ivec b)
454 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
457 static gmx_inline real norm2(const rvec a)
459 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
462 static gmx_inline double dnorm2(const dvec a)
464 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
468 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
469 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
470 static gmx_inline double dnorm(const dvec a)
472 return sqrt(diprod(a, a));
476 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
477 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
478 static gmx_inline real norm(const rvec a)
480 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
481 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
484 #elif defined HAVE_SQRTF
485 return sqrtf(iprod(a, a));
487 return sqrt(iprod(a, a));
491 static gmx_inline real invnorm(const rvec a)
493 return gmx_invsqrt(norm2(a));
496 static gmx_inline real dinvnorm(const dvec a)
498 return gmx_invsqrt(dnorm2(a));
502 * Do _not_ use these routines to calculate the angle between two vectors
503 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
504 * is very flat close to -1 and 1, which will lead to accuracy-loss.
505 * Instead, use the new gmx_angle() function directly.
507 static gmx_inline real
508 cos_angle(const rvec a, const rvec b)
511 * ax*bx + ay*by + az*bz
512 * cos-vec (a,b) = ---------------------
517 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
519 ip = ipa = ipb = 0.0;
520 for (m = 0; (m < DIM); m++) /* 18 */
531 cosval = ip*gmx_invsqrt(ipab); /* 7 */
551 * Do _not_ use these routines to calculate the angle between two vectors
552 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
553 * is very flat close to -1 and 1, which will lead to accuracy-loss.
554 * Instead, use the new gmx_angle() function directly.
556 static gmx_inline real
557 cos_angle_no_table(const rvec a, const rvec b)
559 /* This version does not need the invsqrt lookup table */
562 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
564 ip = ipa = ipb = 0.0;
565 for (m = 0; (m < DIM); m++) /* 18 */
573 cosval = ip/sqrt(ipa*ipb); /* 12 */
588 static gmx_inline void cprod(const rvec a, const rvec b, rvec 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 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
597 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
598 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
599 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
602 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
603 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
604 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
606 static gmx_inline real
607 gmx_angle(const rvec a, const rvec b)
617 return atan2(wlen, s);
620 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
622 dest[XX][XX] = a[XX][XX]*b[XX][XX];
625 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
626 dest[YY][YY] = a[YY][YY]*b[YY][YY];
628 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
629 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
630 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
633 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
635 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
636 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
637 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
638 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
639 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
640 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
641 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
642 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
643 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
646 static gmx_inline void transpose(matrix src, matrix dest)
648 dest[XX][XX] = src[XX][XX];
649 dest[YY][XX] = src[XX][YY];
650 dest[ZZ][XX] = src[XX][ZZ];
651 dest[XX][YY] = src[YY][XX];
652 dest[YY][YY] = src[YY][YY];
653 dest[ZZ][YY] = src[YY][ZZ];
654 dest[XX][ZZ] = src[ZZ][XX];
655 dest[YY][ZZ] = src[ZZ][YY];
656 dest[ZZ][ZZ] = src[ZZ][ZZ];
659 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
661 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
662 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
663 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
664 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
665 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
666 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
667 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
668 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
669 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
670 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
673 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
675 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
676 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
677 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
678 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
679 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
680 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
681 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
682 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
683 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
684 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
687 static gmx_inline real det(matrix a)
689 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
690 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
691 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
695 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
697 dest[XX][XX] = a[XX][XX]+b[XX][XX];
698 dest[XX][YY] = a[XX][YY]+b[XX][YY];
699 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
700 dest[YY][XX] = a[YY][XX]+b[YY][XX];
701 dest[YY][YY] = a[YY][YY]+b[YY][YY];
702 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
703 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
704 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
705 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
708 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
710 dest[XX][XX] = a[XX][XX]-b[XX][XX];
711 dest[XX][YY] = a[XX][YY]-b[XX][YY];
712 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
713 dest[YY][XX] = a[YY][XX]-b[YY][XX];
714 dest[YY][YY] = a[YY][YY]-b[YY][YY];
715 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
716 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
717 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
718 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
721 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
723 dest[XX][XX] = r1*m1[XX][XX];
724 dest[XX][YY] = r1*m1[XX][YY];
725 dest[XX][ZZ] = r1*m1[XX][ZZ];
726 dest[YY][XX] = r1*m1[YY][XX];
727 dest[YY][YY] = r1*m1[YY][YY];
728 dest[YY][ZZ] = r1*m1[YY][ZZ];
729 dest[ZZ][XX] = r1*m1[ZZ][XX];
730 dest[ZZ][YY] = r1*m1[ZZ][YY];
731 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
734 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
736 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
737 if (fabs(tmp) <= 100*GMX_REAL_MIN)
739 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
742 dest[XX][XX] = 1/src[XX][XX];
743 dest[YY][YY] = 1/src[YY][YY];
744 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
745 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
746 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
747 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
748 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
754 static gmx_inline void m_inv(matrix src, matrix dest)
756 const real smallreal = (real)1.0e-24;
757 const real largereal = (real)1.0e24;
764 if ((fc <= smallreal) || (fc >= largereal))
766 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
769 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
770 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
771 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
772 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
773 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
774 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
775 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
776 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
777 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
780 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
782 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
783 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
784 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
788 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
790 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
791 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
792 dest[XX] = a[XX][XX]*src[XX];
795 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
797 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
798 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
799 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
802 static gmx_inline void unitv(const rvec src, rvec dest)
806 linv = gmx_invsqrt(norm2(src));
807 dest[XX] = linv*src[XX];
808 dest[YY] = linv*src[YY];
809 dest[ZZ] = linv*src[ZZ];
812 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
816 linv = 1.0/sqrt(norm2(src));
817 dest[XX] = linv*src[XX];
818 dest[YY] = linv*src[YY];
819 dest[ZZ] = linv*src[ZZ];
822 static void calc_lll(rvec box, rvec lll)
824 lll[XX] = 2.0*M_PI/box[XX];
825 lll[YY] = 2.0*M_PI/box[YY];
826 lll[ZZ] = 2.0*M_PI/box[ZZ];
829 static gmx_inline real trace(matrix m)
831 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
834 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
836 if (fabs(b) <= GMX_REAL_MIN)
838 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
843 static gmx_inline int _mod(int a, int b, char *file, int line)
847 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
852 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
853 static gmx_inline void m_rveccopy(int dim, rvec *a, rvec *b)
858 for (i = 0; i < dim; i++)
860 copy_rvec(a[i], b[i]);
864 /*computer matrix vectors from base vectors and angles */
865 static gmx_inline void matrix_convert(matrix box, rvec vec, rvec angle)
867 svmul(DEG2RAD, angle, angle);
868 box[XX][XX] = vec[XX];
869 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
870 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
871 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
872 box[ZZ][YY] = vec[ZZ]
873 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
874 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
875 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
878 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
879 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)
884 static gmx_inline real det(const matrix a)
886 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
887 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
888 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
891 static gmx_inline void mvmul(const matrix a, const rvec src, rvec dest)
893 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
894 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
895 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
898 static gmx_inline void tmvmul_ur0(const matrix a, const rvec src, rvec dest)
900 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
901 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
902 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];