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37 #ifndef GMX_MATH_VEC_H
38 #define GMX_MATH_VEC_H
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 */
118 #include "../legacyheaders/physics.h"
120 #include "utilities.h"
121 #include "vectypes.h"
123 #include "../utility/basedefinitions.h"
124 #include "../utility/fatalerror.h"
125 #include "../utility/real.h"
130 } /* avoid screwing up indentation */
133 #ifdef GMX_SOFTWARE_INVSQRT
134 #define EXP_LSB 0x00800000
135 #define EXP_MASK 0x7f800000
137 #define FRACT_MASK 0x007fffff
138 #define FRACT_SIZE 11 /* significant part of fraction */
139 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
140 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
141 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
143 extern const unsigned int *gmx_invsqrt_exptab;
144 extern const unsigned int *gmx_invsqrt_fracttab;
152 static gmx_inline real gmx_software_invsqrt(real x)
154 const real half = 0.5;
155 const real three = 3.0;
156 t_convert result, bit_pattern;
157 unsigned int exp, fract;
164 bit_pattern.fval = x;
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 */
186 # define gmx_invsqrt(x) rsqrt(x)
188 # define gmx_invsqrt(x) (1.0/sqrt(x))
192 # define gmx_invsqrt(x) rsqrtf(x)
193 # elif defined HAVE_RSQRT
194 # define gmx_invsqrt(x) rsqrt(x)
195 # elif defined HAVE_SQRTF
196 # define gmx_invsqrt(x) (1.0/sqrtf(x))
198 # define gmx_invsqrt(x) (1.0/sqrt(x))
204 static gmx_inline real sqr(real x)
209 static gmx_inline double dsqr(double x)
214 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
215 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
216 but it's not very much more expensive. */
218 static gmx_inline real series_sinhx(real x)
221 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
224 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
237 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
250 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
263 static gmx_inline void rvec_inc(rvec a, const rvec b)
276 static gmx_inline void dvec_inc(dvec a, const dvec b)
289 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
302 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
315 static gmx_inline void rvec_dec(rvec a, const rvec b)
328 static gmx_inline void copy_rvec(const rvec a, rvec b)
335 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
338 for (i = startn; i < endn; i++)
346 static gmx_inline void copy_dvec(const dvec a, dvec b)
353 static gmx_inline void copy_ivec(const ivec a, ivec b)
360 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
373 static gmx_inline void copy_mat(matrix a, matrix b)
375 copy_rvec(a[XX], b[XX]);
376 copy_rvec(a[YY], b[YY]);
377 copy_rvec(a[ZZ], b[ZZ]);
380 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
387 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
394 static gmx_inline real distance2(const rvec v1, const rvec v2)
396 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
399 static gmx_inline void clear_rvec(rvec a)
401 /* The ibm compiler has problems with inlining this
402 * when we use a const real variable
409 static gmx_inline void clear_dvec(dvec a)
411 /* The ibm compiler has problems with inlining this
412 * when we use a const real variable
419 static gmx_inline void clear_ivec(ivec a)
426 static gmx_inline void clear_rvecs(int n, rvec v[])
430 for (i = 0; (i < n); i++)
436 static gmx_inline void clear_mat(matrix a)
438 const real nul = 0.0;
440 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
441 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
442 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
445 static gmx_inline real iprod(const rvec a, const rvec b)
447 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
450 static gmx_inline double diprod(const dvec a, const dvec b)
452 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
455 static gmx_inline int iiprod(const ivec a, const ivec b)
457 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
460 static gmx_inline real norm2(const rvec a)
462 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
465 static gmx_inline double dnorm2(const dvec a)
467 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
471 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
472 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
473 static gmx_inline double dnorm(const dvec a)
475 return sqrt(diprod(a, a));
479 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
480 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
481 static gmx_inline real norm(const rvec a)
483 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
484 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
487 #elif defined HAVE_SQRTF
488 return sqrtf(iprod(a, a));
490 return sqrt(iprod(a, a));
494 static gmx_inline real invnorm(const rvec a)
496 return gmx_invsqrt(norm2(a));
499 static gmx_inline real dinvnorm(const dvec a)
501 return gmx_invsqrt(dnorm2(a));
505 * Do _not_ use these routines to calculate the angle between two vectors
506 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
507 * is very flat close to -1 and 1, which will lead to accuracy-loss.
508 * Instead, use the new gmx_angle() function directly.
510 static gmx_inline real
511 cos_angle(const rvec a, const rvec b)
514 * ax*bx + ay*by + az*bz
515 * cos-vec (a,b) = ---------------------
520 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
522 ip = ipa = ipb = 0.0;
523 for (m = 0; (m < DIM); m++) /* 18 */
534 cosval = ip*gmx_invsqrt(ipab); /* 7 */
554 * Do _not_ use these routines to calculate the angle between two vectors
555 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
556 * is very flat close to -1 and 1, which will lead to accuracy-loss.
557 * Instead, use the new gmx_angle() function directly.
559 static gmx_inline real
560 cos_angle_no_table(const rvec a, const rvec b)
562 /* This version does not need the invsqrt lookup table */
565 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
567 ip = ipa = ipb = 0.0;
568 for (m = 0; (m < DIM); m++) /* 18 */
576 cosval = ip/sqrt(ipa*ipb); /* 12 */
591 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
593 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
594 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
595 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
598 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
600 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
601 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
602 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
605 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
606 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
607 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
609 static gmx_inline real
610 gmx_angle(const rvec a, const rvec b)
620 return atan2(wlen, s);
623 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
625 dest[XX][XX] = a[XX][XX]*b[XX][XX];
628 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
629 dest[YY][YY] = a[YY][YY]*b[YY][YY];
631 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
632 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
633 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
636 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
638 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
639 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
640 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
641 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
642 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
643 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
644 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
645 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
646 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
649 static gmx_inline void transpose(matrix src, matrix dest)
651 dest[XX][XX] = src[XX][XX];
652 dest[YY][XX] = src[XX][YY];
653 dest[ZZ][XX] = src[XX][ZZ];
654 dest[XX][YY] = src[YY][XX];
655 dest[YY][YY] = src[YY][YY];
656 dest[ZZ][YY] = src[YY][ZZ];
657 dest[XX][ZZ] = src[ZZ][XX];
658 dest[YY][ZZ] = src[ZZ][YY];
659 dest[ZZ][ZZ] = src[ZZ][ZZ];
662 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
664 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
665 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
666 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
667 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
668 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
669 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
670 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
671 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
672 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
673 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
676 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
678 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
679 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
680 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
681 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
682 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
683 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
684 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
685 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
686 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
687 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
690 static gmx_inline real det(matrix a)
692 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
693 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
694 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
698 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
700 dest[XX][XX] = a[XX][XX]+b[XX][XX];
701 dest[XX][YY] = a[XX][YY]+b[XX][YY];
702 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
703 dest[YY][XX] = a[YY][XX]+b[YY][XX];
704 dest[YY][YY] = a[YY][YY]+b[YY][YY];
705 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
706 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
707 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
708 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
711 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
713 dest[XX][XX] = a[XX][XX]-b[XX][XX];
714 dest[XX][YY] = a[XX][YY]-b[XX][YY];
715 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
716 dest[YY][XX] = a[YY][XX]-b[YY][XX];
717 dest[YY][YY] = a[YY][YY]-b[YY][YY];
718 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
719 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
720 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
721 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
724 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
726 dest[XX][XX] = r1*m1[XX][XX];
727 dest[XX][YY] = r1*m1[XX][YY];
728 dest[XX][ZZ] = r1*m1[XX][ZZ];
729 dest[YY][XX] = r1*m1[YY][XX];
730 dest[YY][YY] = r1*m1[YY][YY];
731 dest[YY][ZZ] = r1*m1[YY][ZZ];
732 dest[ZZ][XX] = r1*m1[ZZ][XX];
733 dest[ZZ][YY] = r1*m1[ZZ][YY];
734 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
737 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
739 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
740 if (fabs(tmp) <= 100*GMX_REAL_MIN)
742 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
745 dest[XX][XX] = 1/src[XX][XX];
746 dest[YY][YY] = 1/src[YY][YY];
747 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
748 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
749 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
750 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
751 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
757 static gmx_inline void m_inv(matrix src, matrix dest)
759 const real smallreal = (real)1.0e-24;
760 const real largereal = (real)1.0e24;
767 if ((fc <= smallreal) || (fc >= largereal))
769 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
772 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
773 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
774 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
775 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
776 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
777 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
778 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
779 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
780 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
783 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
785 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
786 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
787 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
791 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
793 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
794 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
795 dest[XX] = a[XX][XX]*src[XX];
798 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
800 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
801 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
802 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
805 static gmx_inline void unitv(const rvec src, rvec dest)
809 linv = gmx_invsqrt(norm2(src));
810 dest[XX] = linv*src[XX];
811 dest[YY] = linv*src[YY];
812 dest[ZZ] = linv*src[ZZ];
815 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
819 linv = 1.0/sqrt(norm2(src));
820 dest[XX] = linv*src[XX];
821 dest[YY] = linv*src[YY];
822 dest[ZZ] = linv*src[ZZ];
825 static void calc_lll(rvec box, rvec lll)
827 lll[XX] = 2.0*M_PI/box[XX];
828 lll[YY] = 2.0*M_PI/box[YY];
829 lll[ZZ] = 2.0*M_PI/box[ZZ];
832 static gmx_inline real trace(matrix m)
834 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
837 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
839 if (fabs(b) <= GMX_REAL_MIN)
841 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
846 static gmx_inline int _mod(int a, int b, char *file, int line)
850 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
855 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
856 static gmx_inline void m_rveccopy(int dim, rvec *a, rvec *b)
861 for (i = 0; i < dim; i++)
863 copy_rvec(a[i], b[i]);
867 /*computer matrix vectors from base vectors and angles */
868 static gmx_inline void matrix_convert(matrix box, rvec vec, rvec angle)
870 svmul(DEG2RAD, angle, angle);
871 box[XX][XX] = vec[XX];
872 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
873 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
874 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
875 box[ZZ][YY] = vec[ZZ]
876 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
877 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
878 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
881 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
882 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)
887 static gmx_inline real det(const matrix a)
889 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
890 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
891 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
894 static gmx_inline void mvmul(const matrix a, const rvec src, rvec dest)
896 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
897 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
898 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
901 static gmx_inline void tmvmul_ur0(const matrix a, const rvec src, rvec dest)
903 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
904 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
905 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];